Gaussian 09 GINC-KIMIK2077 CBGUSER 000230566 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.17349999999993 0 1 AuxInfo=1/0/N:9,10,6,7,13,11,14,12,8,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:28SO1O1NN2CCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s1;s6;s7;s8;s5s8;s11;s5s13;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8232.inp" -scrdir="/scratch/" chk=000230566.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230566 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 2 3 4 8 6 7 12 14 9 15 16 10 17 18 11 12 19 20 21 22 23 24 13 25 26 14 27 28 1.4528 1.4486 1.722 1.7352 1.4891 1.4876 1.3578 1.3604 1.5274 1.119 1.1134 1.5266 1.1154 1.1152 1.3982 1.4038 1.1003 1.0989 1.0958 1.1041 1.1005 1.0939 1.3971 1.0982 1.1012 1.4049 1.0877 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 12 4 4 4 9 9 15 4 4 4 10 10 17 1 1 11 6 6 6 19 19 20 7 7 7 22 22 23 8 8 13 5 5 8 11 11 14 5 5 13 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 8 4 8 8 6 7 7 14 9 15 16 15 16 16 10 17 18 17 18 18 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 8 26 26 14 27 27 13 28 28 119.1318 111.1972 107.3539 106.3985 109.6442 101.7461 115.6782 117.1797 115.9139 118.2691 115.1458 107.0435 108.1474 109.6082 109.9937 106.5213 115.5521 107.8836 107.44 109.6481 110.0158 105.8327 120.0208 120.9479 119.0188 111.9618 112.084 110.9873 107.1732 107.6385 106.7172 112.0521 111.6211 111.4395 106.0717 107.5438 107.8304 119.2486 120.2257 120.5257 122.2591 116.0074 121.7335 118.5366 120.8705 120.5923 122.665 115.8949 121.4401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 14 14 12 12 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 12 12 1 1 11 11 8 8 25 25 11 11 27 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 12 12 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 7 6 7 6 7 11 12 11 12 11 12 9 15 16 9 15 16 10 17 18 10 17 18 8 26 13 28 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 13 25 13 25 5 26 5 26 14 27 14 27 5 28 5 28 99.4847 -42.8864 -31.6947 -174.0658 -146.4737 71.1551 -1.9175 179.3832 128.8584 -49.8409 -118.7834 62.5173 -65.6921 56.425 170.8489 77.1623 -160.7206 -46.2967 65.7127 -171.2022 -57.5075 -76.5705 46.5147 160.2094 -0.5117 179.4784 0.1302 -179.8078 -54.0778 66.3986 -174.3842 -174.8042 -54.3279 64.8894 68.3971 -171.1266 -51.9093 -58.7628 60.0439 -179.3252 179.089 -62.1044 58.5265 63.0884 -178.105 -57.4741 -179.1681 0.7197 -0.4438 179.444 179.3875 -0.602 0.6754 -179.3141 0.0859 179.8185 -179.8014 -0.0688 0.0779 -179.9875 -179.6555 0.2792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6359 LenP2D= 20990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.48D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00324 0.00424 0.00690 0.00854 0.01219 0.01320 0.01748 0.02062 0.02071 0.02088 0.02103 0.02120 0.02123 0.02199 0.03733 0.04420 0.05237 0.05286 0.05383 0.05532 0.05780 0.05817 0.10012 0.10468 0.10617 0.10937 0.12449 0.13048 0.13481 0.14401 0.15705 0.15945 0.15988 0.16000 0.16002 0.16014 0.16039 0.16070 0.16088 0.16526 0.18546 0.20559 0.21103 0.21958 0.22027 0.23072 0.23359 0.24887 0.24937 0.26383 0.28508 0.29878 0.30899 0.31828 0.32090 0.32206 0.32367 0.33272 0.33558 0.33649 0.33823 0.33885 0.33906 0.34231 0.34316 0.34703 0.34914 0.35180 0.40992 0.41386 0.44334 0.44999 0.45796 0.51485 0.52193 0.55413 0.95235 RFO step: Lambda=-2.45315698D-07. 1 2 3 0.00184632 0.00000209 0.00000000 0.00000187 0.00000094 0.00000094 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 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 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 3.10144 3.07747 3.52485 3.58865 2.82257 2.81621 2.58175 2.58663 2.92351 2.08617 2.09417 2.92233 2.09459 2.09289 2.65140 2.65864 2.08135 2.08578 2.08991 2.08424 2.08483 2.09037 2.67299 2.07018 2.06744 2.67347 2.06741 2.07024 2.10164 1.99940 1.84211 1.83640 1.90791 1.74220 1.95996 1.97217 2.10420 2.05376 2.06741 1.86280 1.81790 1.89960 1.93292 1.87310 2.07646 1.82749 1.86332 1.92274 1.91049 1.84930 2.05473 2.09339 2.13346 1.96979 1.92646 1.90182 1.89687 1.88946 1.87684 1.93248 1.95313 1.90327 1.90467 1.89149 1.87700 2.03808 2.09677 2.14827 2.10939 2.04697 2.12682 2.06979 2.11152 2.10186 2.16176 2.01479 2.10662 1.75706 -0.69422 -0.59072 -3.04200 -2.56755 1.26435 0.00393 -3.07817 2.28802 -0.79408 -2.07431 1.12678 -1.02196 1.12691 3.10535 1.37086 -2.76346 -0.78502 1.37811 -2.74867 -0.79252 -1.00995 1.14645 3.10260 -0.00993 3.13328 -0.00172 -3.13868 -1.02610 1.10030 -3.12561 3.12668 -1.03011 1.02717 1.07152 -3.08526 -1.02799 -0.96758 1.16156 -3.04724 -3.07644 -0.94730 1.12709 1.17992 -2.97413 -0.89974 -3.09400 0.03513 -0.01336 3.11577 3.09736 -0.04592 0.01803 -3.12525 0.00181 3.13971 -3.12692 0.01098 0.00579 -3.14067 -3.13214 0.00460 -0.00010 0.00000 0.00009 0.00011 0.00001 -0.00006 0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00007 0.00009 -0.00001 -0.00001 0.00006 -0.00006 0.00000 -0.00002 0.00002 0.00000 0.00008 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00006 -0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00006 0.00021 -0.00010 -0.00011 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00012 -0.00007 0.00000 0.00002 -0.00009 0.00005 -0.00002 -0.00012 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00010 0.00034 -0.00007 -0.00015 0.00012 -0.00016 -0.00014 0.00006 0.00024 0.00004 0.00007 -0.00024 0.00017 0.00001 -0.00006 0.00005 0.00018 0.00000 -0.00003 -0.00018 -0.00001 0.00004 -0.00012 -0.00005 0.00016 -0.00001 0.00010 0.00009 -0.00010 -0.00011 0.00002 0.00006 0.00003 0.00005 -0.00026 0.00011 0.00001 -0.00007 0.00009 -0.00001 -0.00012 0.00003 0.00009 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00002 -0.00033 -0.00003 -0.00034 -0.00006 -0.00037 -0.00012 0.00005 -0.00021 -0.00004 -0.00041 -0.00024 -0.00125 -0.00139 -0.00136 -0.00101 -0.00115 -0.00112 -0.00008 -0.00020 -0.00017 -0.00025 -0.00037 -0.00034 -0.00001 0.00002 -0.00004 0.00000 -0.00004 -0.00010 0.00004 0.00023 0.00017 0.00031 0.00019 0.00014 0.00028 -0.00019 -0.00046 -0.00040 -0.00017 -0.00044 -0.00037 -0.00011 -0.00038 -0.00031 0.00011 0.00011 -0.00008 -0.00007 -0.00012 -0.00015 0.00007 0.00004 0.00003 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00005 0.00001 -0.00007 -0.00002 0.00089 0.00030 0.00013 -0.00014 0.00008 -0.00004 -0.00011 -0.00004 0.00000 0.00006 0.00005 -0.00004 0.00003 -0.00002 0.00005 -0.00002 0.00009 -0.00001 0.00003 0.00006 0.00005 -0.00001 -0.00003 0.00005 0.00001 0.00000 -0.00043 0.00047 0.00001 -0.00007 0.00026 -0.00020 -0.00021 -0.00037 -0.00001 -0.00002 0.00043 0.00009 -0.00015 -0.00012 -0.00014 -0.00015 0.00030 0.00003 -0.00040 0.00017 -0.00004 -0.00011 -0.00007 0.00002 0.00004 0.00027 0.00011 -0.00021 -0.00005 0.00003 -0.00017 0.00017 0.00018 -0.00026 0.00001 -0.00012 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00006 0.00008 -0.00003 0.00001 0.00002 0.00005 -0.00002 -0.00003 -0.00094 -0.00025 -0.00067 0.00002 -0.00087 -0.00018 -0.00032 -0.00024 -0.00067 -0.00060 -0.00075 -0.00068 -0.00065 -0.00043 -0.00062 -0.00157 -0.00135 -0.00154 -0.00058 -0.00013 -0.00040 0.00028 0.00073 0.00046 -0.00009 0.00017 0.00017 -0.00006 -0.00116 -0.00097 -0.00124 -0.00150 -0.00130 -0.00157 -0.00117 -0.00097 -0.00124 0.00201 0.00227 0.00221 0.00159 0.00185 0.00180 0.00165 0.00191 0.00186 0.00001 0.00008 -0.00007 0.00001 -0.00003 -0.00031 0.00005 -0.00023 0.00013 0.00017 0.00005 0.00009 -0.00019 0.00005 -0.00023 0.00001 -0.00007 0.00004 0.00083 0.00051 0.00003 -0.00025 0.00007 -0.00005 -0.00007 -0.00004 0.00000 0.00011 0.00006 -0.00002 -0.00008 -0.00008 0.00006 0.00000 0.00000 0.00004 0.00001 -0.00006 0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00053 0.00081 -0.00006 -0.00022 0.00039 -0.00036 -0.00035 -0.00030 0.00024 0.00002 0.00050 -0.00015 0.00002 -0.00011 -0.00020 -0.00009 0.00047 0.00003 -0.00043 0.00000 -0.00006 -0.00007 -0.00019 -0.00002 0.00020 0.00026 0.00021 -0.00011 -0.00015 -0.00008 -0.00015 0.00023 0.00021 -0.00021 -0.00025 0.00000 0.00001 -0.00009 0.00011 -0.00001 -0.00014 -0.00002 0.00017 -0.00003 0.00001 0.00002 0.00004 -0.00006 0.00001 -0.00096 -0.00058 -0.00070 -0.00033 -0.00092 -0.00055 -0.00044 -0.00019 -0.00088 -0.00064 -0.00116 -0.00092 -0.00190 -0.00182 -0.00198 -0.00257 -0.00250 -0.00266 -0.00067 -0.00033 -0.00057 0.00003 0.00037 0.00013 -0.00010 0.00019 0.00013 -0.00006 -0.00120 -0.00106 -0.00119 -0.00127 -0.00113 -0.00126 -0.00097 -0.00083 -0.00096 0.00182 0.00181 0.00182 0.00143 0.00141 0.00142 0.00155 0.00153 0.00154 0.00012 0.00020 -0.00014 -0.00007 -0.00016 -0.00046 0.00012 -0.00019 0.00016 0.00018 0.00008 0.00010 -0.00017 0.00003 -0.00018 0.00002 3.10137 3.07750 3.52568 3.58916 2.82260 2.81596 2.58183 2.58657 2.92344 2.08614 2.09417 2.92244 2.09465 2.09287 2.65132 2.65856 2.08140 2.08578 2.08991 2.08429 2.08484 2.09031 2.67304 2.07017 2.06741 2.67348 2.06741 2.07024 2.10111 2.00021 1.84206 1.83618 1.90830 1.74184 1.95961 1.97186 2.10444 2.05379 2.06791 1.86265 1.81792 1.89949 1.93272 1.87301 2.07693 1.82751 1.86289 1.92273 1.91044 1.84923 2.05453 2.09337 2.13366 1.97005 1.92667 1.90171 1.89672 1.88938 1.87669 1.93271 1.95334 1.90306 1.90442 1.89148 1.87701 2.03798 2.09688 2.14826 2.10925 2.04695 2.12699 2.06977 2.11153 2.10189 2.16181 2.01474 2.10663 1.75610 -0.69480 -0.59142 -3.04232 -2.56848 1.26381 0.00349 -3.07836 2.28713 -0.79472 -2.07547 1.12586 -1.02386 1.12508 3.10337 1.36828 -2.76596 -0.78767 1.37744 -2.74900 -0.79309 -1.00993 1.14682 3.10273 -0.01003 3.13347 -0.00158 -3.13874 -1.02731 1.09923 -3.12681 3.12541 -1.03124 1.02591 1.07055 -3.08610 -1.02895 -0.96576 1.16337 -3.04543 -3.07501 -0.94588 1.12851 1.18147 -2.97259 -0.89820 -3.09388 0.03533 -0.01350 3.11570 3.09720 -0.04638 0.01815 -3.12544 0.00197 3.13988 -3.12684 0.01108 0.00562 -3.14064 -3.13232 0.00461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000026 0.006913 0.001846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.645246e-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 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 2 3 4 8 6 7 12 14 9 15 16 10 17 18 11 12 19 20 21 22 23 24 13 25 26 14 27 28 1.6412 1.6285 1.8653 1.899 1.4936 1.4903 1.3662 1.3688 1.5471 1.104 1.1082 1.5464 1.1084 1.1075 1.4031 1.4069 1.1014 1.1037 1.1059 1.1029 1.1032 1.1062 1.4145 1.0955 1.094 1.4147 1.094 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 12 4 4 4 9 9 15 4 4 4 10 10 17 1 1 11 6 6 6 19 19 20 7 7 7 22 22 23 8 8 13 5 5 8 11 11 14 5 5 13 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 8 4 8 8 6 7 7 14 9 15 16 15 16 16 10 17 18 17 18 18 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 8 26 26 14 27 27 13 28 28 120.4149 114.5569 105.5454 105.2182 109.3153 99.8205 112.2975 112.9968 120.5617 117.6719 118.454 106.7306 104.1579 108.8391 110.7484 107.3208 118.9721 104.7073 106.7604 110.1647 109.4631 105.9568 117.7271 119.9425 122.2384 112.8609 110.378 108.9665 108.6829 108.2582 107.535 110.7231 111.9062 109.0494 109.1298 108.3743 107.5442 116.7732 120.1362 123.0866 120.8591 117.2829 121.8579 118.5905 120.9812 120.4279 123.8599 115.4392 120.7004 -DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-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 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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 14 14 12 12 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 12 12 1 1 11 11 8 8 25 25 11 11 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 12 12 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 7 6 7 6 7 11 12 11 12 11 12 9 15 16 9 15 16 10 17 18 10 17 18 8 26 13 28 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 13 25 13 25 5 26 5 26 14 27 14 27 5 28 5 100.6721 -39.7757 -33.8458 -174.2936 -147.1101 72.4422 0.2253 -176.3659 131.0936 -45.4976 -118.8491 64.5597 -58.5541 64.5672 177.9234 78.5443 -158.3344 -44.9782 78.9599 -157.4873 -45.4082 -57.8661 65.6868 177.7658 -0.569 179.5237 -0.0983 -179.8331 -58.7914 63.0425 -179.0844 179.1454 -59.0208 58.8524 61.3935 -176.7727 -58.8995 -55.4382 66.5524 -174.5941 -176.2668 -54.2762 64.5773 67.6045 -170.4049 -51.5514 -177.2729 2.0128 -0.7652 178.5205 177.4657 -2.6313 1.0333 -179.0637 0.1036 179.892 -179.1591 0.6293 0.3315 -179.9471 -179.4581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.17349999999993 AuxInfo=1/0/N:9,10,6,7,13,11,14,12,8,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:28SO1O1NN2CCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s1;s6;s7;s8;s5s8;s11;s5s13;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452803 0.000000 1.448614 2.501639 0.000000 1.722018 2.623957 2.544078 0.000000 4.009452 4.991748 4.437402 4.453134 0.000000 2.721178 3.549868 2.875053 1.489050 5.616376 0.000000 2.741959 3.086325 3.903757 1.487552 4.915637 2.523116 0.000000 1.735182 2.573968 2.607562 2.681936 2.418456 3.986124 3.282306 0.000000 3.297391 3.581944 3.379039 2.546231 6.848366 1.527447 3.264033 4.890152 0.000000 3.332867 2.985124 4.542764 2.549933 6.112151 3.264296 1.526558 4.162874 3.298760 0.000000 2.719121 2.873792 3.733100 3.745878 2.807803 5.146665 3.929344 1.398232 5.873734 4.492873 0.000000 2.736182 3.881430 3.140028 3.209574 1.357809 4.328582 3.913684 1.403773 5.521396 5.109650 2.414524 0.000000 4.012695 4.269778 4.892329 4.872461 2.426486 6.292256 4.943547 2.411573 7.162117 5.623867 1.397056 2.761828 0.000000 4.486338 5.125526 5.140914 5.124778 1.360439 6.451467 5.335834 2.751435 7.545543 6.314628 2.408512 2.333275 1.404937 0.000000 2.878659 3.962398 2.494194 2.108582 5.448887 1.118981 3.423986 4.047888 2.175402 4.293959 5.349198 4.153567 6.430442 6.431898 0.000000 3.665680 4.490879 3.908561 2.118918 6.026917 1.113442 2.670829 4.688313 2.176203 3.521632 5.833720 4.845890 6.869870 6.914807 1.788989 0.000000 3.678901 4.163149 4.659494 2.115654 5.426863 2.668019 1.115409 4.150752 3.526851 2.172460 4.878586 4.503629 5.758151 5.967570 3.586919 2.331998 0.000000 2.920810 3.272692 4.214575 2.109694 4.196884 3.423545 1.115183 2.834892 4.292115 2.177016 3.243928 3.418151 4.063691 4.451709 4.151354 3.586467 1.779469 0.000000 3.638136 3.579985 4.078805 2.803170 7.218568 2.191070 3.003718 5.161927 1.100284 2.592490 5.953631 5.944437 7.252182 7.771006 3.106694 2.594352 3.263833 4.072974 0.000000 3.023037 3.132673 2.880944 2.894285 6.848201 2.191567 3.795414 4.740968 1.098949 3.715109 5.661086 5.499803 7.004633 7.479623 2.502127 3.102552 4.303081 4.699631 1.769844 0.000000 4.303582 4.645736 4.160035 3.482070 7.711061 2.175533 4.182758 5.877565 1.095833 4.226993 6.925352 6.383597 8.193685 8.499244 2.551793 2.472590 4.233712 5.243439 1.772617 1.761065 0.000000 3.004180 2.222390 4.267203 2.845078 6.018147 3.709741 2.194351 3.856328 3.588320 1.104141 3.972229 5.023655 5.188218 6.069405 4.611232 4.232958 3.108871 2.563197 2.960385 3.676157 4.606113 0.000000 3.740710 3.398545 4.706365 2.846115 6.914314 3.034406 2.186185 4.892043 2.648361 1.100467 5.374687 5.802045 6.581354 7.235223 4.115592 3.246527 2.543063 3.104953 1.718733 3.173695 3.437302 1.761510 0.000000 4.307354 3.890179 5.584205 3.487934 6.636566 4.221278 2.178965 4.882632 4.278132 1.093940 5.012348 5.785374 5.988731 6.709917 5.275961 4.287966 2.513982 2.512929 3.464762 4.760575 5.120009 1.773137 1.773405 0.000000 2.873062 2.450233 3.990433 4.002879 3.905962 5.362121 4.037847 2.169565 5.820826 4.212609 1.098176 3.415300 2.171701 3.413109 5.694276 6.114012 5.086073 3.469757 5.759265 5.519504 6.905164 3.472792 5.074575 4.691817 0.000000 2.927771 4.292511 2.958300 3.079009 2.089908 3.876070 4.031035 2.193060 5.190001 5.349013 3.427075 1.101247 3.862286 3.310917 3.491209 4.315214 4.439722 3.774632 5.767319 5.244522 5.917883 5.411341 5.882232 6.102127 4.346745 0.000000 4.885155 4.891027 5.816499 5.780782 3.403498 7.227186 5.695799 3.405667 8.001172 6.189459 2.166611 3.849115 1.087687 2.170789 7.431229 7.807296 6.529329 4.772109 7.997676 7.810884 9.060014 5.665257 7.188703 6.428890 2.512970 4.949122 0.000000 5.583096 6.201661 6.195915 6.164651 2.088323 7.478645 6.303651 3.848616 8.615324 7.293418 3.417567 3.306603 2.188312 1.097993 7.436878 7.880610 6.861320 5.362234 8.834227 8.570821 9.556079 7.071181 8.245104 7.605805 4.342431 4.173851 2.531214 0.000000 1.2004142 0.4194691 0.3980306 -9.96974 -9.96468 -9.95781 -9.95454 -9.94588 -9.94310 -9.94008 -9.88319 -9.88182 -7.93599 -5.95572 -5.95308 -5.95144 -1.09662 -0.97045 -0.89855 -0.86592 -0.78463 -0.74182 -0.70248 -0.68948 -0.64493 -0.60567 -0.59374 -0.57492 -0.54848 -0.49658 -0.48580 -0.47133 -0.46084 -0.43292 -0.42685 -0.40826 -0.40376 -0.39346 -0.38646 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22.47671 22.48153 22.54183 22.55988 22.61813 22.62339 22.66720 22.70359 31.47492 31.48732 41.53297 41.54180 191.70308 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74090 1.22757 0.97501 1.00611 1.15262 0.39537 1.80011 1.80003 1.79911 0.20836 0.20740 0.20846 0.75176 0.75323 0.73574 0.48859 0.26147 0.39484 1.13250 0.85908 0.95316 1.02185 1.18663 1.01609 1.21613 0.42443 0.29755 0.44882 1.13253 0.85904 0.95682 1.02886 1.24204 1.11516 1.05391 0.46733 0.36716 0.32910 1.15939 0.83090 0.82070 0.77374 1.11719 1.00153 0.90913 0.37987 0.23939 0.15689 1.15979 0.83030 0.89560 0.73461 1.00110 1.08074 0.83551 0.06881 0.12645 0.25962 1.17435 0.81428 0.73386 0.61510 0.83963 0.83167 0.94721 0.07055 0.11508 0.19096 1.17435 0.81426 0.73360 0.60593 0.92555 0.89431 0.79993 0.14638 0.13414 0.10131 1.17423 0.81386 0.75325 0.49956 0.87206 0.95525 0.85072 -0.03547 -0.09980 0.20982 1.17421 0.81435 0.72654 0.67633 0.87924 0.92471 0.92558 0.13633 0.19220 0.20868 1.17420 0.81435 0.72458 0.68446 0.89000 0.90027 0.94095 0.15516 0.17048 0.20938 1.17440 0.81405 0.76062 0.52025 0.92570 0.94162 0.74399 0.03004 0.11543 0.18346 1.17442 0.81403 0.76842 0.51669 0.85614 0.97745 0.74605 0.11265 0.19499 0.17245 1.17438 0.81412 0.75885 0.50216 0.90204 0.95157 0.77339 -0.03363 0.11498 0.20727 1.17445 0.81417 0.77292 0.50506 0.94546 0.87406 0.75720 0.15625 0.10935 0.20283 0.50534 0.24012 0.50927 0.27273 0.50887 0.26491 0.51194 0.26440 0.51579 0.26834 0.51028 0.23515 0.51257 0.26795 0.50367 0.22075 0.51598 0.27178 0.51359 0.27407 0.50496 0.19652 0.50885 0.21002 0.51453 0.23740 0.51368 0.23273 0.0721 -1.3892 -3.8767 4.1187 -86.4672 -88.1391 -97.6663 -14.2568 4.1814 0.5244 4.2903 2.6184 -6.9088 -14.2568 4.1814 0.5244 28.3692 -32.3214 7.7902 15.5285 -29.9571 -1.3342 7.8648 -14.5587 1.8886 6.5853 -2647.7110 -754.7461 -647.4718 103.2628 -22.5375 215.1624 -48.5575 33.3760 -70.9798 -563.0122 -564.7418 -255.7813 17.4349 11.5601 87.2816 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 0 200.17349999999993 AuxInfo=1/0/N:9,10,6,7,13,11,14,12,8,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:28SO1O1NN2CCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s1;s6;s7;s8;s5s8;s11;s5s13;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641210 0.000000 1.628525 2.837582 0.000000 1.865271 2.952515 2.779581 0.000000 4.156389 5.231266 4.627316 4.635753 0.000000 2.797202 3.820941 2.991393 1.493641 5.797038 0.000000 2.805735 3.279751 4.111794 1.490275 5.079400 2.591429 0.000000 1.899033 2.823201 2.881716 2.879913 2.411983 4.165213 3.393408 0.000000 3.318692 3.794244 3.371040 2.612711 7.007088 1.547054 3.425575 5.063763 0.000000 3.563464 3.362443 4.882338 2.616296 6.441229 3.259805 1.546433 4.496844 3.419466 0.000000 2.837999 3.010844 3.995574 3.919176 2.856224 5.300830 4.013117 1.403060 6.034273 4.846392 0.000000 2.872761 4.133053 3.328764 3.385574 1.366204 4.497666 4.056499 1.406891 5.662256 5.409807 2.460469 0.000000 4.148461 4.419878 5.143633 5.056421 2.456200 6.462757 5.061883 2.399440 7.339746 5.999613 1.414485 2.791724 0.000000 4.621447 5.312264 5.352229 5.300563 1.368784 6.620607 5.475054 2.723545 7.707715 6.664823 2.432594 2.340301 1.414738 0.000000 2.979111 4.277940 2.618153 2.097386 5.577888 1.103954 3.447734 4.210797 2.171422 4.304272 5.497099 4.281017 6.577429 6.559451 0.000000 3.735266 4.717068 4.044053 2.066100 6.250347 1.108190 2.685762 4.859603 2.199132 3.346373 5.968695 5.050110 7.035214 7.106296 1.781925 0.000000 3.708189 4.371094 4.836027 2.070804 5.357566 2.841623 1.108409 4.090875 3.885505 2.191296 4.786656 4.446712 5.657235 5.864800 3.640064 2.500097 0.000000 2.821250 3.190592 4.310438 2.097476 4.389212 3.479202 1.107510 2.807947 4.354443 2.181598 3.162306 3.548832 4.092727 4.583253 4.172377 3.677439 1.769209 0.000000 3.720242 3.807185 4.146823 2.931065 7.486792 2.220450 3.256510 5.423541 1.101403 2.775308 6.207519 6.182749 7.537900 8.047421 3.110895 2.588830 3.747402 4.222188 0.000000 2.947062 3.271390 2.754548 2.923835 6.885315 2.191075 3.891438 4.819331 1.103746 3.890067 5.734807 5.524770 7.083821 7.527186 2.506721 3.112312 4.559304 4.638927 1.791696 0.000000 4.304451 4.855813 4.066459 3.524159 7.821981 2.174540 4.362545 6.019349 1.105933 4.350406 7.066147 6.477710 8.345480 8.623329 2.485184 2.516730 4.641165 5.345797 1.788692 1.782383 0.000000 3.227135 2.572802 4.559554 2.882019 6.521749 3.548565 2.194307 4.337102 3.398370 1.102934 4.544871 5.453765 5.809079 6.641606 4.520277 3.932925 3.108961 2.578783 2.744136 3.566491 4.414641 0.000000 4.158185 4.063444 5.229127 2.977818 7.245142 3.098744 2.209444 5.326936 3.001936 1.103243 5.830354 6.138969 7.012449 7.598253 4.202165 2.990167 2.522466 3.108237 2.180287 3.691196 3.745253 1.797533 0.000000 4.432619 4.098807 5.862141 3.524321 6.830844 4.280578 2.175252 5.052541 4.501948 1.106177 5.174819 5.958783 6.179872 6.899828 5.314592 4.223550 2.546345 2.451175 3.789938 4.987217 5.389260 1.791441 1.782279 0.000000 2.930255 2.480511 4.221398 4.130291 3.950946 5.467993 4.066435 2.170724 5.947677 4.551272 1.095492 3.446305 2.211943 3.449540 5.808807 6.182374 4.984417 3.269603 5.973350 5.580251 7.024550 4.047862 5.562757 4.834311 0.000000 3.018972 4.532051 3.066481 3.214312 2.105641 4.026623 4.157974 2.191141 5.291086 5.578741 3.456199 1.094043 3.885594 3.322512 3.597726 4.531946 4.404720 3.919398 5.954881 5.223899 5.967219 5.716164 6.140930 6.241879 4.354004 0.000000 5.025815 5.015675 6.082131 5.970716 3.433231 7.404547 5.814722 3.407208 8.196784 6.586635 2.188796 3.884852 1.094029 2.183146 7.588242 7.969561 6.430926 4.786397 8.303805 7.915272 9.235674 6.332783 7.648154 6.633514 2.575777 4.978396 0.000000 5.715915 6.377974 6.396296 6.336587 2.088540 7.648453 6.447210 3.818422 8.778605 7.642619 3.434729 3.310072 2.187289 1.095524 7.559503 8.079711 6.752661 5.522208 9.117032 8.615062 9.679983 7.655481 8.588058 7.797248 4.377518 4.187310 2.528136 0.000000 1.0847489 0.3896278 0.3691058 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= 173 173 174 174 174 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6292 LenP2D= 20585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.77D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1007.70697372691 -1007.63844267869 0.068531048226 -1008.03250852938 -0.394065850695 -1008.13071637350 -0.098207844120 -1008.23125435487 -0.100537981368 -1008.23635802975 -0.005103674876 -1008.23767853296 -0.001320503216 -1008.23809972609 -0.000421193132 -1008.23810672809 -0.000007001994 -1008.23786967524 0.000237052852 -1008.23786873124 0.000000943999 -1008.23787025564 -0.000001524407 -1008.23787025121 0.000000004431 -1008.23787029989 -0.000000048677 -1008.23787030302 -0.000000003127 -1008.23787030317 -0.000000000155 -1008.23787030323 -0.000000000057 -1008.23787030320 0.000000000026 -1008.23787030 18 1.005831556506e+03 -4.571308378975e+03 1.455490305166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83796703e-02 -5.46572482e-01 -1.52519646e+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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032455013 0.034299250 -0.108968455 -0.078058277 -0.163323552 0.027752139 0.005773904 0.119767124 0.139835656 -0.021812230 0.027298728 -0.040549989 0.004755522 0.007861617 -0.000843327 0.009219618 0.013285491 0.007954546 0.012024924 -0.000934567 -0.005743936 0.053560303 -0.008931186 -0.022027146 -0.009151139 -0.004209246 0.004316925 -0.009494276 -0.011490708 0.004627169 -0.011799740 -0.013202305 0.003132847 0.001028167 0.011131819 0.000463936 0.007484268 -0.003654267 -0.001440874 0.005331400 0.000496464 -0.002130206 -0.004663005 -0.004560084 -0.004910381 0.004888839 -0.005096578 0.001622545 0.003540175 -0.000772768 0.006897243 -0.003479496 0.000868376 0.000253402 -0.001628333 0.003272557 0.001633789 0.002761892 -0.001403505 0.003137517 -0.003209880 0.006327087 0.000204213 0.001436802 0.001725359 -0.001630242 -0.000272564 -0.001570697 -0.004668118 0.000152893 -0.001836758 -0.008309978 -0.000462160 0.002559662 0.000003011 -0.000279297 -0.004157285 -0.000369219 0.001504396 -0.003777388 -0.000556385 -0.001607717 0.000027363 0.000313315 0.163323552 0.032697092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1008.31187305296 -1008.31190392706 -0.000030874107 -1008.31187310672 0.000030820346 -1008.31190787600 -0.000034769284 -1008.31190975192 -0.000001875922 -1008.31185534693 0.000054404991 -1008.31185546120 -0.000000114269 -1008.31185529793 0.000000163273 -1008.31185570503 -0.000000407102 -1008.31185576210 -0.000000057068 -1008.31185576560 -0.000000003500 -1008.31185576613 -0.000000000531 -1008.31185576626 -0.000000000126 -1008.31185576626 -0.000000000004 -1008.31185576628 -0.000000000021 -1008.31185577 15 1.004301216188e+03 -4.480988085959e+03 1.411721491123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -88.301910 -18.767134 -18.766075 -14.042807 -14.029621 -9.972605 -9.971146 -9.965927 -9.957327 -9.950122 -9.947990 -9.942782 -9.893328 -9.889140 -7.892721 -5.912393 -5.911119 -5.909924 -0.975112 -0.895155 -0.879194 -0.847672 -0.771221 -0.731609 -0.704875 -0.677766 -0.638379 -0.603789 -0.585227 -0.583071 -0.535721 -0.498509 -0.475391 -0.466167 -0.451468 -0.430804 -0.424105 -0.400821 -0.397126 -0.392461 -0.387810 -0.385243 -0.379532 -0.361888 -0.355650 -0.351205 -0.329745 -0.323094 -0.305927 -0.291244 -0.274096 -0.259307 -0.252608 -0.243403 -0.239812 -0.225226 -0.207747 -0.096222 -0.090904 -0.086523 -0.026211 -0.013241 0.007623 0.058660 0.075903 0.082974 0.091680 0.098887 0.108872 0.113266 0.123145 0.125934 0.130184 0.138331 0.144190 0.151280 0.165598 0.169313 0.170718 0.184414 0.192309 0.199591 0.206934 0.214139 0.217518 0.232926 0.250193 0.253924 0.266566 0.276090 0.280603 0.293817 0.296458 0.299730 0.311807 0.318758 0.330084 0.335748 0.339944 0.348002 0.362385 0.370841 0.377648 0.379167 0.382116 0.410437 0.421538 0.429157 0.453843 0.482380 0.492244 0.499924 0.522385 0.558891 0.583899 0.589127 0.594142 0.604324 0.619615 0.634116 0.643624 0.673406 0.681245 0.700456 0.746014 0.762068 0.765721 0.817717 0.822278 0.841600 0.846138 0.866483 0.878356 0.896787 0.918924 0.943549 0.949166 0.974380 0.989925 1.017415 1.043241 1.054938 1.082236 1.105220 1.112812 1.116317 1.150646 1.163682 1.171176 1.201843 1.243877 1.266466 1.303397 1.333254 1.383590 1.445139 1.460912 1.577957 5.081751 5.122695 5.192327 7.409128 22.278514 22.463322 22.472264 22.529999 22.553643 22.603385 22.613636 22.645395 22.687702 31.448956 31.479895 41.435164 41.447297 191.653334 121.098190 29.118858 29.118892 22.048732 22.046580 15.952870 15.954724 15.955957 15.954822 15.959320 15.955253 15.959487 15.956859 15.956890 18.407656 17.470143 17.475348 17.477083 2.542432 1.831245 2.842676 1.918428 1.798817 1.747818 1.434395 1.887533 1.968043 1.592369 1.745614 1.463448 1.606754 1.295512 1.417538 1.476713 1.874226 1.349112 1.433949 1.306975 1.996560 1.238651 1.319498 1.313521 1.350142 1.537364 1.200793 1.077316 1.175360 1.153642 1.174217 1.340995 1.220254 2.118768 2.025623 2.271286 2.326319 1.988102 1.920938 1.836492 2.854571 1.904168 2.797378 2.799198 2.798459 1.930902 1.186662 1.193383 1.474488 1.346922 1.244048 1.337929 1.273132 1.239728 1.327805 1.137178 1.294851 1.263586 1.229925 1.251436 1.238361 1.105170 1.098829 1.299471 1.209186 1.218247 1.405873 1.191909 1.220006 1.118640 1.386923 1.562637 1.708383 1.442553 1.423044 1.424771 1.771050 1.421270 1.811679 1.726210 2.275531 1.786608 1.990818 1.831623 2.527727 2.135323 2.090050 2.076666 1.899071 2.388072 2.162415 2.108878 2.094653 2.437003 2.592489 3.065755 2.207035 2.408479 2.065635 2.425872 2.272961 2.447877 2.103883 2.488331 2.395152 2.462127 2.695362 2.643086 2.607586 2.625378 2.630051 2.760913 2.653381 2.693682 2.795663 2.556315 2.932316 2.968652 2.995614 3.063682 3.094839 3.053065 2.934160 2.629157 2.657272 2.708284 2.752044 2.706245 2.674609 2.714383 2.863930 3.048769 2.905073 2.798846 3.675951 3.134105 2.850314 3.653277 4.621125 4.694609 13.865830 13.855664 13.835536 29.759846 57.404877 57.407268 57.408410 57.407332 57.401066 57.390289 57.385016 57.382072 57.387708 80.072292 80.069891 105.854537 105.852696 495.427416 1.004301216188D+03 PT2430.700S Thu Jan 4 06:32:03 2018 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 S O O N N C C C C C C C C C H H H H H H H H H H H H H H 1.093327 -0.556241 -0.551954 -0.388714 0.007464 -0.332692 -0.329758 0.006514 -0.658162 -0.663834 -0.209563 -0.333305 -0.165120 -0.311759 0.254532 0.217998 0.226228 0.223662 0.215873 0.254571 0.219475 0.275581 0.212241 0.212340 0.298515 0.281128 0.248063 0.253591 0.00000 -9.97260 -9.97115 -9.96593 -9.95733 -9.95012 -9.94799 -9.94278 -9.89333 -9.88914 -7.89272 -5.91239 -5.91112 -5.90992 -0.97511 -0.89516 -0.87919 -0.84767 -0.77122 -0.73161 -0.70487 -0.67777 -0.63838 -0.60379 -0.58523 -0.58307 -0.53572 -0.49851 -0.47539 -0.46617 -0.45147 -0.43080 -0.42411 -0.40082 -0.39713 -0.39246 -0.38781 -0.38524 -0.37953 -0.36189 -0.35565 -0.35121 -0.32974 -0.32309 -0.30593 -0.29124 -0.27410 -0.25931 -0.25261 -0.24340 -0.23981 -0.22523 -0.20775 -0.09622 -0.09090 -0.08652 -0.02621 -0.01324 0.00762 0.05866 0.07590 0.08297 0.09168 0.09889 0.10887 0.11327 0.12314 0.12593 0.13018 0.13833 0.14419 0.15128 0.16560 0.16931 0.17072 0.18441 0.19231 0.19959 0.20693 0.21414 0.21752 0.23293 0.25019 0.25392 0.26657 0.27609 0.28060 0.29382 0.29646 0.29973 0.31181 0.31876 0.33008 0.33575 0.33994 0.34800 0.36238 0.37084 0.37765 0.37917 0.38212 0.41044 0.42154 0.42916 0.45384 0.48238 0.49224 0.49992 0.52239 0.55889 0.58390 0.58913 0.59414 0.60432 0.61961 0.63412 0.64362 0.67341 0.68124 0.70046 0.74601 0.76207 0.76572 0.81772 0.82228 0.84160 0.84614 0.86648 0.87836 0.89679 0.91892 0.94355 0.94917 0.97438 0.98993 1.01742 1.04324 1.05494 1.08224 1.10522 1.11281 1.11632 1.15065 1.16368 1.17118 1.20184 1.24388 1.26647 1.30340 1.33325 1.38359 1.44514 1.46091 1.57796 5.08175 5.12269 5.19233 7.40913 22.27851 22.46332 22.47226 22.53000 22.55364 22.60339 22.61364 22.64539 22.68770 31.44896 31.47990 41.43516 41.44730 191.65333 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 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74107 1.22731 0.97859 1.00433 1.14313 0.60260 1.79755 1.79608 1.79619 0.20978 0.20827 0.20952 0.69893 0.69777 0.68526 0.53873 0.30395 0.43383 1.13286 0.85891 0.97807 1.01385 1.18026 0.87739 1.20231 0.48043 0.31987 0.49070 1.13287 0.85889 0.97991 1.02141 1.23496 1.02345 1.00110 0.50767 0.39298 0.37493 1.15971 0.83059 0.84939 0.79845 1.10867 0.95388 0.84981 0.37408 0.22614 0.17105 1.15984 0.83026 0.89883 0.74681 0.99256 1.07445 0.83316 0.06778 0.13742 0.26411 1.17436 0.81429 0.73684 0.61830 0.84457 0.83575 0.93982 0.08853 0.12393 0.16454 1.17436 0.81426 0.73586 0.60906 0.92140 0.88685 0.81031 0.13033 0.15174 0.10381 1.17448 0.81387 0.75495 0.54765 0.80072 0.94543 0.82161 0.00141 -0.10558 0.21999 1.17424 0.81440 0.72586 0.68908 0.87693 0.92277 0.91470 0.14880 0.19371 0.19652 1.17424 0.81439 0.72592 0.68380 0.87575 0.89997 0.93770 0.13986 0.17614 0.22648 1.17443 0.81408 0.76229 0.52358 0.91982 0.94019 0.74272 0.03355 0.10143 0.18908 1.17443 0.81406 0.77002 0.52025 0.85115 0.97819 0.74976 0.10425 0.18930 0.17729 1.17442 0.81414 0.75968 0.51195 0.89325 0.94648 0.76772 -0.02636 0.11652 0.21382 1.17446 0.81419 0.77288 0.50053 0.94619 0.86805 0.75743 0.15550 0.10539 0.20787 0.51095 0.22883 0.50989 0.26934 0.51009 0.25234 0.51377 0.25863 0.51325 0.25991 0.50728 0.23505 0.50834 0.27485 0.50492 0.23183 0.51276 0.27506 0.50849 0.27770 0.50318 0.18798 0.51057 0.20332 0.51154 0.24237 0.51430 0.23214 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 S O O N N C C C C C C C C C H H H H H H H H H H H H H H 0.927120 -0.534646 -0.528161 -0.321773 -0.005211 -0.340923 -0.337963 0.025479 -0.657005 -0.654253 -0.201166 -0.328717 -0.171628 -0.302497 0.260227 0.220775 0.237572 0.227603 0.226840 0.257670 0.216814 0.263242 0.212173 0.213810 0.308843 0.286116 0.246093 0.253565 0.00000 -2.52387266e-02 -4.80472565e-01 -1.77048530e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0642 -1.2212 -4.5001 4.6633 -84.7907 -89.0803 -98.2425 -15.0509 4.9963 0.9836 5.9138 1.6242 -7.5380 -15.0509 4.9963 0.9836 23.8961 -29.0338 -0.2592 14.7783 -30.2454 -5.2093 5.6483 -14.0824 -1.5914 5.6907 -2822.1095 -785.1776 -718.0405 86.7755 -23.1775 211.4764 -50.8929 34.6892 -75.5005 -596.7759 -610.5289 -274.0155 16.7047 11.3039 89.0553 0 -1008.3118558 2.527E-9 4.231E-5 4.3967535,1.2075738,-5.6043273,-11.1899656,3.7146136,0.7313185 C01 [X(C9H14N2O2S1)] -0.0252387 -0.4804726 -1.7704853 @ -0.000098726 -0.000126058 0.000045740 0.000058596 0.000098957 0.000048149 -0.000041091 -0.000031012 0.000024716 0.000036597 0.000076412 -0.000162902 0.000056405 -0.000027392 -0.000022363 -0.000015321 -0.000042766 0.000071155 -0.000011572 0.000008996 0.000068620 0.000130854 -0.000006957 -0.000084691 0.000062365 0.000021170 -0.000059716 0.000001169 0.000002902 0.000001891 -0.000042177 -0.000007487 0.000030485 -0.000085539 0.000013558 0.000034536 0.000017767 -0.000019495 -0.000005284 -0.000006440 0.000047623 0.000013255 -0.000028344 0.000001736 -0.000006216 0.000005576 -0.000003962 0.000004662 0.000006842 0.000008167 -0.000001809 0.000003549 0.000018459 -0.000000463 -0.000034107 -0.000017514 0.000000478 -0.000024293 -0.000008614 0.000005076 0.000001660 0.000020499 0.000017553 -0.000021328 -0.000004806 -0.000000868 -0.000021934 -0.000010746 -0.000006107 0.000025303 -0.000011821 0.000001798 0.000007144 0.000001942 -0.000000364 0.000014128 -0.000005409 -0.000013357 0.000001891 -0.000001692 -0.000004802 0.000001025 0.000005308 0.000000826 200.17349999999993 AuxInfo=1/0/N:9,10,6,7,13,11,14,12,8,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:28SO1O1NN2CCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s1;s6;s7;s8;s5s8;s11;s5s13;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000230566 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.17349999999993 0 1 AuxInfo=1/0/N:9,10,6,7,13,11,14,12,8,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:28SO1O1NN2CCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s1;s6;s7;s8;s5s8;s11;s5s13;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8892.inp" -scrdir="/scratch/" chk=000230566-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230566 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000064 0.029407 0.013750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.050097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.6535343306 176 404 176 57 57 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 28 28 28 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 0 200.17349999999993 AuxInfo=1/0/N:9,10,6,7,13,11,14,12,8,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:28SO1O1NN2CCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s1;s6;s7;s8;s5s8;s11;s5s13;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641210 0.000000 1.628525 2.837582 0.000000 1.865271 2.952515 2.779580 0.000000 4.156389 5.231266 4.627317 4.635753 0.000000 2.797201 3.820940 2.991392 1.493641 5.797038 0.000000 2.805735 3.279751 4.111794 1.490275 5.079400 2.591430 0.000000 1.899032 2.823201 2.881715 2.879913 2.411984 4.165212 3.393408 0.000000 3.318692 3.794243 3.371039 2.612711 7.007088 1.547054 3.425575 5.063762 0.000000 3.563464 3.362442 4.882337 2.616296 6.441229 3.259805 1.546433 4.496844 3.419466 0.000000 2.837999 3.010845 3.995574 3.919176 2.856225 5.300830 4.013117 1.403060 6.034272 4.846392 0.000000 2.872760 4.133052 3.328764 3.385574 1.366205 4.497666 4.056498 1.406891 5.662256 5.409807 2.460468 0.000000 4.148460 4.419878 5.143633 5.056420 2.456200 6.462757 5.061882 2.399441 7.339746 5.999612 1.414484 2.791723 0.000000 4.621447 5.312265 5.352229 5.300563 1.368784 6.620607 5.475054 2.723546 7.707715 6.664823 2.432594 2.340301 1.414738 0.000000 2.979111 4.277939 2.618152 2.097386 5.577888 1.103955 3.447735 4.210797 2.171423 4.304273 5.497098 4.281017 6.577428 6.559451 0.000000 3.735266 4.717067 4.044053 2.066100 6.250347 1.108190 2.685762 4.859603 2.199133 3.346373 5.968695 5.050110 7.035213 7.106297 1.781926 0.000000 3.708189 4.371093 4.836027 2.070804 5.357566 2.841623 1.108409 4.090876 3.885505 2.191296 4.786656 4.446712 5.657235 5.864800 3.640064 2.500097 0.000000 2.821250 3.190592 4.310438 2.097476 4.389212 3.479202 1.107510 2.807947 4.354443 2.181599 3.162306 3.548832 4.092726 4.583253 4.172377 3.677439 1.769209 0.000000 3.720242 3.807184 4.146822 2.931065 7.486792 2.220450 3.256510 5.423541 1.101403 2.775307 6.207519 6.182748 7.537899 8.047422 3.110896 2.588830 3.747402 4.222188 0.000000 2.947063 3.271390 2.754548 2.923836 6.885316 2.191076 3.891439 4.819331 1.103746 3.890067 5.734807 5.524770 7.083821 7.527187 2.506721 3.112313 4.559305 4.638928 1.791696 0.000000 4.304451 4.855812 4.066459 3.524159 7.821981 2.174540 4.362545 6.019349 1.105933 4.350406 7.066147 6.477710 8.345480 8.623329 2.485185 2.516730 4.641165 5.345797 1.788692 1.782383 0.000000 3.227135 2.572802 4.559554 2.882019 6.521749 3.548565 2.194308 4.337102 3.398370 1.102934 4.544871 5.453765 5.809078 6.641607 4.520278 3.932925 3.108962 2.578783 2.744136 3.566492 4.414641 0.000000 4.158185 4.063444 5.229126 2.977818 7.245142 3.098744 2.209444 5.326935 3.001935 1.103243 5.830354 6.138969 7.012448 7.598253 4.202165 2.990166 2.522466 3.108237 2.180287 3.691196 3.745252 1.797534 0.000000 4.432619 4.098807 5.862141 3.524321 6.830844 4.280578 2.175252 5.052541 4.501948 1.106177 5.174818 5.958783 6.179871 6.899829 5.314593 4.223549 2.546345 2.451176 3.789938 4.987218 5.389260 1.791441 1.782279 0.000000 2.930255 2.480512 4.221399 4.130292 3.950947 5.467994 4.066435 2.170724 5.947677 4.551273 1.095492 3.446305 2.211943 3.449539 5.808807 6.182374 4.984419 3.269603 5.973351 5.580252 7.024551 4.047863 5.562757 4.834311 0.000000 3.018972 4.532051 3.066481 3.214313 2.105641 4.026623 4.157974 2.191141 5.291087 5.578742 3.456199 1.094043 3.885594 3.322512 3.597726 4.531947 4.404721 3.919399 5.954881 5.223900 5.967220 5.716165 6.140930 6.241880 4.354004 0.000000 5.025816 5.015676 6.082132 5.970716 3.433231 7.404548 5.814722 3.407209 8.196784 6.586636 2.188796 3.884853 1.094030 2.183146 7.588242 7.969561 6.430927 4.786397 8.303805 7.915273 9.235675 6.332783 7.648155 6.633514 2.575778 4.978396 0.000000 5.715915 6.377975 6.396297 6.336587 2.088541 7.648453 6.447211 3.818423 8.778605 7.642620 3.434730 3.310072 2.187290 1.095524 7.559504 8.079712 6.752662 5.522208 9.117032 8.615063 9.679983 7.655481 8.588058 7.797249 4.377518 4.187311 2.528136 0.000000 C9H14N2O2S 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 0 200.17349999999993 AuxInfo=1/0/N:9,10,6,7,13,11,14,12,8,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:28SO1O1NN2CCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s1;s6;s7;s8;s5s8;s11;s5s13;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0847490 0.3896278 0.3691058 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= 6786 NPrTT= 33746 LenC2= 6292 LenP2D= 20585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.77D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1007.73089855197 -1007.17365241594 0.557246136028 -1007.53234582520 -0.358693409260 -1007.42731625795 0.105029567255 -1008.23066250005 -0.803346242099 -1008.11097227564 0.119690224410 -1008.30202767426 -0.191055398624 -1008.30992126323 -0.007893588970 -1008.31174929597 -0.001828032740 -1008.31196758351 -0.000218287542 -1008.31197208421 -0.000004500698 -1008.31197474154 -0.000002657325 -1008.31181000465 0.000164736884 -1008.31180961710 0.000000387555 -1008.31181022281 -0.000000605715 -1008.31181039130 -0.000000168483 -1008.31181043626 -0.000000044960 -1008.31181044112 -0.000000004865 -1008.31181044238 -0.000000001262 -1008.31181044246 -0.000000000077 -1008.31181044247 -0.000000000007 -1008.31181044249 -0.000000000026 -1008.31181044 22 1.004301463412e+03 -4.480988579053e+03 1.411721770869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094545. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.80D-15 1.15D-09 XBig12= 2.95D+02 6.98D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.80D-15 1.15D-09 XBig12= 2.03D+02 4.73D+00. 84 vectors produced by pass 2 Test12= 7.80D-15 1.15D-09 XBig12= 4.41D-01 9.69D-02. 84 vectors produced by pass 3 Test12= 7.80D-15 1.15D-09 XBig12= 2.09D-04 1.68D-03. 54 vectors produced by pass 4 Test12= 7.80D-15 1.15D-09 XBig12= 4.78D-08 2.76D-05. 7 vectors produced by pass 5 Test12= 7.80D-15 1.15D-09 XBig12= 3.77D-12 2.47D-07. 3 vectors produced by pass 6 Test12= 7.80D-15 1.15D-09 XBig12= 9.54D-16 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.39D-15 Solved reduced A of dimension 400 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.971 -10.615 124.471 1.524 11.987 116.998 299.134 -26.901 278.700 10.561 53.393 281.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1390.200S Thu Jan 4 06:39:01 2018 -88.30190 -18.76714 -18.76604 -14.04281 -14.02962 -9.97260 -9.97114 -9.96592 -9.95733 -9.95013 -9.94799 -9.94278 -9.89333 -9.88914 -7.89271 -5.91239 -5.91111 -5.90992 -0.97511 -0.89515 -0.87919 -0.84767 -0.77122 -0.73161 -0.70488 -0.67777 -0.63838 -0.60379 -0.58523 -0.58307 -0.53572 -0.49851 -0.47539 -0.46617 -0.45146 -0.43080 -0.42411 -0.40082 -0.39712 -0.39246 -0.38781 -0.38524 -0.37953 -0.36189 -0.35565 -0.35121 -0.32974 -0.32310 -0.30593 -0.29125 -0.27409 -0.25930 -0.25260 -0.24340 -0.23981 -0.22522 -0.20775 -0.09622 -0.09090 -0.08652 -0.02621 -0.01323 0.00763 0.05866 0.07589 0.08296 0.09168 0.09890 0.10886 0.11327 0.12315 0.12594 0.13019 0.13835 0.14420 0.15128 0.16560 0.16931 0.17072 0.18442 0.19231 0.19959 0.20693 0.21415 0.21751 0.23293 0.25020 0.25393 0.26658 0.27609 0.28060 0.29381 0.29646 0.29971 0.31179 0.31882 0.33008 0.33574 0.33994 0.34799 0.36241 0.37085 0.37762 0.37917 0.38211 0.41044 0.42158 0.42916 0.45384 0.48238 0.49225 0.49991 0.52239 0.55890 0.58392 0.58913 0.59406 0.60431 0.61965 0.63414 0.64361 0.67341 0.68126 0.70046 0.74604 0.76207 0.76573 0.81774 0.82228 0.84159 0.84617 0.86647 0.87837 0.89679 0.91892 0.94353 0.94917 0.97439 0.98993 1.01743 1.04322 1.05494 1.08224 1.10524 1.11281 1.11632 1.15066 1.16369 1.17118 1.20184 1.24388 1.26646 1.30340 1.33324 1.38359 1.44511 1.46091 1.57796 5.08176 5.12271 5.19233 7.40914 22.27852 22.46333 22.47226 22.53000 22.55365 22.60339 22.61364 22.64539 22.68771 31.44895 31.47990 41.43517 41.44732 191.65334 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 S O O N N C C C C C C C C C H H H H H H H H H H H H H H 0.927176 -0.534704 -0.528160 -0.321771 -0.005248 -0.340994 -0.337865 0.025647 -0.656892 -0.654348 -0.201222 -0.328867 -0.171674 -0.302451 0.260233 0.220785 0.237551 0.227591 0.226801 0.257648 0.216794 0.263255 0.212183 0.213832 0.308861 0.286169 0.246117 0.253553 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 S O O N N C C C C C C C C C 0.927176 -0.534704 -0.528160 -0.321771 -0.005248 0.140024 0.127277 0.025647 0.044351 0.034923 0.107639 -0.042698 0.074443 -0.048898 0.00000 -1.33409887e-01 1.55429503e+00 -9.65569194e-01 1.84971482e+02 -1.06147356e+01 1.24470814e+02 1.52406495e+00 1.19868128e+01 1.16997611e+02 -13.8684 -4.5952 -0.0006 0.0009 0.0014 4.7867 26.9661 33.7579 59.1977 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 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 26.8291 33.7409 59.1768 77.1407 106.1547 128.0009 151.1216 174.5629 200.1835 211.6157 232.1969 251.4137 256.1762 277.1484 324.6505 368.1919 384.5265 396.1255 413.0338 463.1002 492.9302 577.1982 596.1399 685.5146 707.5633 738.6773 755.2518 790.8456 816.9466 819.6853 900.4388 910.4868 924.0034 956.4459 970.8315 1000.3741 1003.9495 1016.0557 1055.3863 1061.7893 1073.7372 1083.8628 1104.9748 1159.0981 1179.0662 1189.7476 1273.3892 1300.5728 1302.9654 1315.6421 1342.4934 1352.1135 1385.7172 1392.8394 1409.4866 1432.5260 1438.4571 1449.3220 1468.8761 1472.1846 1485.9288 1491.8768 1542.7435 1568.5736 2977.7129 2988.6203 2993.9195 2996.6142 3030.4751 3062.6033 3081.0696 3086.0648 3107.6527 3117.3759 3141.8993 3152.2631 3160.7647 3174.2708 4.1656 4.2067 3.8088 2.0874 2.4210 5.7161 3.5088 2.5282 2.6108 3.1727 5.7712 2.4337 2.5738 1.5520 5.1456 3.1596 3.6522 3.3859 4.4580 4.8750 4.9791 3.9704 7.8688 7.5426 2.2649 1.9581 1.2142 11.0556 1.5761 1.4999 2.2328 1.4159 13.3301 1.4063 6.7233 1.4656 2.6165 4.1236 1.9107 2.1860 1.7924 1.7956 1.5970 1.8335 3.0483 1.3179 1.2311 1.1637 8.2117 1.2697 1.2107 1.1771 1.2034 1.1927 2.0578 1.7765 1.0755 1.0729 1.0446 1.0452 1.0473 1.0498 5.7607 6.7457 1.0599 1.0369 1.0438 1.0562 1.1013 1.0999 1.0983 1.0977 1.1022 1.1002 1.0883 1.0922 1.0931 1.1002 0.0018 0.0028 0.0079 0.0073 0.0161 0.0552 0.0472 0.0454 0.0616 0.0837 0.1833 0.0906 0.0995 0.0702 0.3195 0.2524 0.3182 0.3130 0.4481 0.6160 0.7128 0.7794 1.6476 2.0884 0.6681 0.6295 0.4081 4.0740 0.6197 0.5938 1.0666 0.6916 6.7055 0.7580 3.7335 0.8641 1.5538 2.5082 1.2539 1.4520 1.2175 1.2428 1.1488 1.4513 2.4968 1.0991 1.1761 1.1598 8.2139 1.2949 1.2856 1.2679 1.3615 1.3633 2.4087 2.1479 1.3112 1.3279 1.3279 1.3347 1.3624 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