Gaussian 09 GINC-KIMIK2103 CBGUSER 000151317 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 376.25939999999974 0 1 AuxInfo=1/0/N:26,27,22,23,12,13,14,15,24,25,20,21,16,17,18,19,8,9,10,11,4,6,5,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:41SO1O1O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s4s6;s5s7;s8;s8s12;s9;s9s14;s8;s9;s10s16;s11s17;s1;s1;s16;s17;s18s20;s19s21;s20s22;s21s23;s12;s12;s13;s13;s14;s14;s15;s15;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11791.inp" -scrdir="/scratch/" chk=000151317.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151317 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 32 16 16 16 16 16 16 14 14 14 14 12 12 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 2 0 0 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 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 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 5 6 7 8 8 8 9 9 9 10 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 26 27 2 3 20 21 10 11 10 11 12 13 16 14 15 17 18 19 13 28 29 30 31 15 32 33 34 35 18 22 19 23 24 25 24 26 25 27 26 36 27 37 38 39 40 41 1.4562 1.4572 1.746 1.7727 1.2533 1.2532 1.2532 1.2532 1.4685 1.4686 1.4176 1.4686 1.4687 1.4175 1.4231 1.4232 1.4852 1.0817 1.0779 1.0792 1.0808 1.4852 1.0818 1.0778 1.0793 1.0808 1.3949 1.3948 1.3949 1.3949 1.3949 1.3949 1.3949 1.3949 1.3817 1.3817 1.3949 1.0855 1.3948 1.0856 1.087 1.0861 1.0864 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 20 12 13 14 15 4 4 6 5 5 7 8 8 13 13 28 8 8 12 12 30 9 9 15 15 32 9 9 14 14 34 8 8 18 9 9 19 10 10 16 11 11 17 1 1 24 1 1 25 16 16 26 17 17 27 18 18 20 19 19 21 20 20 22 21 21 23 1 1 1 1 1 1 8 8 9 9 10 10 10 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 3 20 21 20 21 21 16 16 17 17 6 18 18 7 19 19 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 34 35 34 35 35 18 22 22 19 23 23 16 24 24 17 25 25 24 26 26 25 27 27 26 36 36 27 37 37 20 38 38 21 39 39 22 40 40 23 41 41 119.7739 106.3588 107.7531 109.0944 104.9836 108.4862 120.8047 120.772 120.8066 120.7715 122.2831 118.8566 118.8602 122.2897 118.854 118.8562 112.4127 117.9011 118.1664 120.663 115.6853 116.3921 112.555 120.0236 118.4722 116.5751 112.4142 117.9058 118.1685 120.671 115.6736 116.389 112.5588 120.0161 118.4759 116.5774 121.0992 118.895 120.0057 121.1013 118.8985 120.0002 121.1445 118.8598 119.9957 121.1426 118.8578 119.9996 120.0282 119.9713 120.0005 119.0701 119.0086 121.9213 119.9945 123.3375 116.6604 119.9997 123.3321 116.6607 119.9991 121.0447 118.9547 119.0384 121.2146 119.7449 120.0045 121.3096 118.6853 119.0408 122.0939 118.8642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2 2 3 3 21 21 2 2 3 3 20 20 16 16 16 16 12 12 13 13 17 17 17 17 14 14 15 15 4 4 6 6 5 5 7 7 28 28 29 29 32 32 33 33 8 8 22 22 8 8 18 18 9 9 23 23 9 9 19 19 10 10 16 16 11 11 17 17 1 1 26 26 1 1 24 24 1 1 27 27 1 1 25 25 16 16 36 36 17 17 37 37 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 20 20 21 21 21 21 21 21 12 12 13 13 16 16 16 16 14 14 15 15 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 13 15 15 15 15 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 27 24 26 24 26 24 26 25 27 25 27 25 27 28 29 30 31 18 22 18 22 32 33 34 35 19 23 19 23 16 24 16 24 17 25 17 25 30 31 30 31 34 35 34 35 10 24 10 24 26 36 26 36 11 25 11 25 27 37 27 37 20 38 20 38 21 39 21 39 18 38 18 38 22 40 22 40 19 39 19 39 23 41 23 41 20 40 20 40 21 41 21 41 -154.3212 25.6703 -23.8343 156.1572 90.0076 -90.0009 -24.7551 155.2313 -153.4702 26.5162 90.0077 -90.0059 139.0904 0.5958 -0.4234 -138.7452 -150.0055 29.9975 137.8745 -42.1225 139.0912 0.6086 -0.4156 -138.7422 -150.0097 29.9845 137.876 -42.1298 -179.9898 -0.0019 -0.016 179.9719 -179.9891 0.0066 -0.0174 179.9783 -154.3406 -0.0234 -1.5905 152.7267 -154.338 -0.0239 -1.595 152.7192 -0.0039 -179.9916 179.9931 0.0053 179.9959 1.0368 -0.0011 -178.9603 -0.0064 179.9979 179.9995 0.0038 179.9992 1.0309 -0.0066 -178.9748 -179.9999 0.4569 -0.0119 -179.5551 179.9984 0.5244 -0.0058 -179.4798 -179.9943 -0.4416 0.0143 179.567 179.9985 0.2765 -0.0101 -179.7321 179.9968 -0.5213 0.0109 179.4928 -179.9996 0.3781 -0.0136 -179.6359 0.0035 179.7327 179.0305 -1.2403 0.0113 179.6459 179.0467 -1.3186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 18915 NPrTT= 97628 LenC2= 15095 LenP2D= 46209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.73D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00617 0.00856 0.01048 0.01417 0.01435 0.01711 0.01722 0.01761 0.01946 0.01970 0.02012 0.02101 0.02155 0.02157 0.02160 0.02168 0.02186 0.02194 0.02239 0.02255 0.02278 0.02332 0.02369 0.02543 0.02610 0.02952 0.03505 0.03628 0.03679 0.03855 0.04010 0.04402 0.05139 0.09081 0.09994 0.10213 0.10562 0.11209 0.12255 0.12282 0.12325 0.12365 0.12647 0.13210 0.14855 0.15900 0.15989 0.15993 0.15998 0.16001 0.16011 0.16270 0.17890 0.18021 0.19028 0.20613 0.22324 0.22417 0.23424 0.23924 0.24583 0.24609 0.24833 0.24949 0.24973 0.25000 0.25035 0.25132 0.25476 0.26342 0.29343 0.29719 0.30459 0.32371 0.32431 0.32966 0.34936 0.35193 0.35250 0.35325 0.35335 0.35342 0.35367 0.35567 0.35780 0.35821 0.35896 0.35923 0.36070 0.36093 0.36254 0.36607 0.40055 0.40456 0.41267 0.42025 0.42188 0.42594 0.42852 0.44828 0.45382 0.45691 0.46467 0.46515 0.47083 0.48169 0.48538 0.49030 0.62039 0.64429 0.70666 0.78623 0.82073 0.82304 0.86019 0.93018 RFO step: Lambda=-5.17089316D-07. 1 2 3 0.00231342 0.00000608 0.00000000 0.00000395 0.00000210 0.00000210 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.09412 3.09419 3.56651 3.56673 2.44730 2.44730 2.44889 2.44889 2.79524 2.77653 2.60762 2.79523 2.77653 2.60759 2.78235 2.78235 2.91165 2.06896 2.07536 2.07127 2.06513 2.91164 2.06895 2.07538 2.07129 2.06514 2.72620 2.71572 2.72614 2.71574 2.67797 2.67796 2.62770 2.66835 2.62765 2.66839 2.63962 2.06820 2.63964 2.06820 2.06833 2.06834 2.06946 2.06945 2.16679 1.84755 1.86507 1.86516 1.84766 1.85091 2.25970 2.34620 2.25974 2.34615 2.14819 2.06014 2.07456 2.14828 2.06016 2.07443 2.02532 2.05886 2.08008 2.05738 2.01596 2.05554 2.02141 2.05281 2.09559 2.00907 2.02526 2.05892 2.08008 2.05739 2.01595 2.05551 2.02136 2.05283 2.09562 2.00907 2.18516 2.05185 2.04483 2.18495 2.05203 2.04485 2.14881 2.02394 2.11013 2.14865 2.02407 2.11017 2.07421 2.06381 2.14342 2.07406 2.06390 2.14347 2.13039 2.05771 2.09508 2.13035 2.05777 2.09506 2.07335 2.07881 2.13086 2.07330 2.07892 2.13080 2.06382 2.09559 2.12324 2.06381 2.09571 2.12314 -2.73532 0.34469 -0.39489 2.68512 1.57049 -1.63268 -0.39243 2.68742 -2.73288 0.34697 1.57280 -1.63055 2.15825 -0.34325 0.22526 -2.25247 2.54438 -0.65481 0.98967 -2.20953 2.15829 -0.34321 0.22526 -2.25236 2.54354 -0.65568 0.98883 -2.21039 -3.07257 0.09519 0.09440 -3.02102 -3.07150 0.09583 0.09612 -3.01974 -2.59114 0.00773 0.00205 2.60092 -2.59125 0.00775 0.00193 2.60093 -0.00545 3.10871 -3.08965 0.02452 -3.09856 0.04495 -0.00987 3.13364 -0.00599 3.10865 -3.09016 0.02447 -3.09851 0.04493 -0.00985 3.13360 3.08353 -0.07731 -0.03252 3.08983 3.08398 -0.07679 -0.03249 3.08992 3.10311 -0.01864 0.02606 -3.09568 -3.08897 0.01833 -0.01156 3.09573 3.10297 -0.01885 0.02610 -3.09572 -3.08885 0.01830 -0.01163 3.09553 0.00335 -3.10338 -3.14020 0.03626 0.00338 -3.10320 -3.14010 0.03650 0.00000 -0.00002 0.00012 0.00009 0.00009 0.00008 -0.00003 -0.00004 -0.00007 -0.00003 -0.00003 -0.00005 -0.00003 -0.00001 -0.00006 -0.00005 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00007 0.00000 -0.00007 -0.00006 0.00002 -0.00004 0.00002 -0.00007 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00007 -0.00007 -0.00007 -0.00006 0.00004 -0.00004 0.00000 -0.00001 -0.00007 0.00008 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00006 -0.00004 -0.00002 0.00018 -0.00015 -0.00003 -0.00001 -0.00002 0.00004 0.00011 -0.00012 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00003 -0.00004 -0.00005 0.00002 0.00001 0.00002 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-0.00013 0.00026 0.00003 -0.00009 0.00024 -0.00024 0.00000 0.00017 -0.00018 0.00002 0.00016 -0.00019 0.00003 -0.00003 0.00002 0.00001 -0.00005 -0.00003 0.00007 -0.00002 -0.00006 0.00007 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00007 -0.00002 -0.00006 0.00008 -0.00003 -0.00003 0.00000 0.00003 -0.00004 -0.00003 0.00006 0.00032 0.00016 0.00048 0.00032 0.00038 0.00023 -0.00028 -0.00039 -0.00043 -0.00055 -0.00033 -0.00044 0.00072 0.00103 -0.00155 -0.00085 -0.00119 -0.00109 0.00027 0.00037 0.00076 0.00101 -0.00136 -0.00090 -0.00111 -0.00088 0.00029 0.00051 0.00076 0.00046 0.00074 0.00044 0.00026 0.00001 0.00008 -0.00017 -0.00065 -0.00001 -0.00018 0.00046 -0.00051 -0.00013 -0.00010 0.00027 -0.00067 -0.00035 -0.00075 -0.00044 0.00029 0.00034 0.00039 0.00043 -0.00057 -0.00031 -0.00079 -0.00053 0.00040 0.00041 0.00062 0.00063 0.00058 0.00012 0.00029 -0.00017 0.00045 0.00017 0.00020 -0.00007 -0.00023 0.00024 -0.00006 0.00041 0.00018 -0.00010 0.00001 -0.00027 -0.00005 0.00023 0.00007 0.00035 0.00013 -0.00022 0.00001 -0.00035 -0.00018 0.00011 -0.00022 0.00006 -0.00037 -0.00001 -0.00038 -0.00002 0.00006 0.00001 0.00034 0.00041 0.00016 0.00012 -0.00015 -0.00015 0.00048 0.00045 0.00052 0.00050 0.00046 0.00055 0.00005 0.00010 -0.00009 -0.00007 0.00003 0.00001 -0.00002 -0.00011 -0.00006 0.00002 -0.00001 -0.00002 -0.00021 -0.00006 -0.00015 -0.00007 -0.00011 -0.00010 0.00004 -0.00006 0.00008 -0.00011 0.00012 -0.00002 0.00013 -0.00002 0.00002 0.00001 0.00003 0.00002 0.00016 0.00002 -0.00027 -0.00010 0.00013 0.00005 -0.00229 -0.00310 -0.00229 -0.00300 0.00032 -0.00028 -0.00005 0.00021 -0.00026 0.00007 -0.00023 -0.00022 0.00015 -0.00025 0.00028 0.00012 -0.00034 0.00021 -0.00001 -0.00005 -0.00018 -0.00026 0.00014 -0.00025 0.00027 0.00017 -0.00028 0.00018 -0.00005 -0.00007 -0.00007 0.00006 0.00000 0.00014 -0.00014 -0.00001 -0.00014 -0.00008 0.00022 0.00000 -0.00018 0.00017 0.00003 -0.00015 0.00012 -0.00014 0.00001 0.00013 -0.00007 0.00002 0.00005 -0.00004 -0.00002 0.00006 -0.00022 0.00008 0.00013 -0.00019 0.00019 0.00000 -0.00004 -0.00014 0.00017 -0.00006 -0.00002 0.00008 0.00030 0.00032 0.00044 0.00046 0.00057 0.00059 0.00063 0.00066 0.00052 0.00055 0.00056 0.00059 0.00378 0.00395 -0.00357 -0.00314 -0.00429 -0.00443 0.00080 0.00066 0.00370 0.00386 -0.00353 -0.00323 -0.00328 -0.00342 0.00175 0.00161 0.00252 0.00268 0.00264 0.00281 0.00162 0.00221 0.00116 0.00175 -0.00023 0.00004 0.00020 0.00047 -0.00008 0.00002 0.00032 0.00042 -0.00017 -0.00034 -0.00003 -0.00021 0.00041 0.00051 0.00028 0.00038 0.00028 -0.00035 0.00042 -0.00021 0.00037 0.00049 0.00025 0.00037 -0.00011 -0.00033 0.00005 -0.00017 -0.00049 -0.00060 0.00009 -0.00002 0.00006 0.00029 0.00005 0.00028 0.00000 -0.00029 0.00001 -0.00027 0.00003 0.00014 0.00000 0.00011 0.00001 -0.00028 0.00003 -0.00026 -0.00018 0.00011 -0.00028 0.00001 -0.00016 0.00013 -0.00028 0.00001 3.09418 3.09419 3.56685 3.56713 2.44746 2.44742 2.44873 2.44875 2.79572 2.77697 2.60814 2.79573 2.77699 2.60814 2.78240 2.78246 2.91156 2.06889 2.07540 2.07128 2.06512 2.91153 2.06889 2.07540 2.07128 2.06512 2.72599 2.71565 2.72599 2.71567 2.67785 2.67785 2.62774 2.66829 2.62773 2.66828 2.63974 2.06818 2.63976 2.06818 2.06835 2.06836 2.06948 2.06947 2.16695 1.84757 1.86481 1.86506 1.84779 1.85096 2.25741 2.34310 2.25745 2.34316 2.14852 2.05986 2.07451 2.14849 2.05990 2.07450 2.02508 2.05864 2.08024 2.05713 2.01623 2.05565 2.02107 2.05302 2.09558 2.00901 2.02509 2.05867 2.08022 2.05714 2.01622 2.05567 2.02108 2.05301 2.09557 2.00900 2.18509 2.05191 2.04483 2.18509 2.05189 2.04485 2.14867 2.02386 2.11035 2.14864 2.02389 2.11034 2.07424 2.06366 2.14354 2.07392 2.06392 2.14360 2.13032 2.05773 2.09514 2.13031 2.05775 2.09512 2.07313 2.07889 2.13099 2.07311 2.07911 2.13080 2.06378 2.09545 2.12341 2.06374 2.09569 2.12321 -2.73503 0.34500 -0.39445 2.68558 1.57106 -1.63209 -0.39179 2.68808 -2.73235 0.34752 1.57335 -1.62996 2.16203 -0.33929 0.22168 -2.25561 2.54009 -0.65924 0.99047 -2.20887 2.16199 -0.33935 0.22173 -2.25559 2.54025 -0.65910 0.99058 -2.20878 -3.07005 0.09787 0.09704 -3.01821 -3.06988 0.09804 0.09728 -3.01798 -2.59137 0.00778 0.00225 2.60140 -2.59132 0.00777 0.00225 2.60134 -0.00562 3.10837 -3.08968 0.02431 -3.09816 0.04545 -0.00959 3.13402 -0.00571 3.10830 -3.08975 0.02426 -3.09814 0.04542 -0.00960 3.13397 3.08342 -0.07764 -0.03246 3.08966 3.08349 -0.07739 -0.03240 3.08991 3.10316 -0.01835 0.02611 -3.09540 -3.08897 0.01804 -0.01155 3.09546 3.10299 -0.01872 0.02610 -3.09561 -3.08884 0.01803 -0.01160 3.09527 0.00317 -3.10326 -3.14048 0.03627 0.00322 -3.10307 -3.14038 0.03651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000034 0.007794 0.002317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.105939e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 5 6 7 8 8 8 9 9 9 10 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 26 27 2 3 20 21 10 11 10 11 12 13 16 14 15 17 18 19 13 28 29 30 31 15 32 33 34 35 18 22 19 23 24 25 24 26 25 27 26 36 27 37 38 39 40 41 1.6373 1.6374 1.8873 1.8874 1.2951 1.2951 1.2959 1.2959 1.4792 1.4693 1.3799 1.4792 1.4693 1.3799 1.4724 1.4724 1.5408 1.0948 1.0982 1.0961 1.0928 1.5408 1.0948 1.0982 1.0961 1.0928 1.4426 1.4371 1.4426 1.4371 1.4171 1.4171 1.3905 1.412 1.3905 1.4121 1.3968 1.0944 1.3968 1.0944 1.0945 1.0945 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 20 12 13 14 15 4 4 6 5 5 7 8 8 13 13 28 8 8 12 12 30 9 9 15 15 32 9 9 14 14 34 8 8 18 9 9 19 10 10 16 11 11 17 1 1 24 1 1 25 16 16 26 17 17 27 18 18 20 19 19 21 20 20 22 21 21 23 1 1 1 1 1 1 8 8 9 9 10 10 10 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 3 20 21 20 21 21 16 16 17 17 6 18 18 7 19 19 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 34 35 34 35 35 18 22 22 19 23 23 16 24 24 17 25 25 24 26 26 25 27 27 26 36 36 27 37 37 20 38 38 21 39 39 22 40 40 23 41 41 124.1477 105.857 106.8609 106.8659 105.8631 106.0492 129.4712 134.4272 129.4735 134.4247 123.0824 118.0372 118.8634 123.0875 118.0386 118.856 116.042 117.9641 119.18 117.8791 115.5058 117.7735 115.8184 117.6172 120.0686 115.1111 116.0391 117.9677 119.1796 117.8796 115.5054 117.7719 115.8155 117.6187 120.0703 115.1115 125.2002 117.5623 117.1601 125.1885 117.5726 117.1614 123.1177 115.9633 120.9018 123.1083 115.9709 120.9041 118.8435 118.2478 122.809 118.8349 118.253 122.8118 122.0625 117.8979 120.0395 122.06 117.9017 120.0382 118.7944 119.1069 122.0892 118.7913 119.1134 122.0858 118.2483 120.0685 121.6529 118.2474 120.0754 121.6467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2 2 3 3 21 21 2 2 3 3 20 20 16 16 16 16 12 12 13 13 17 17 17 17 14 14 15 15 4 4 6 6 5 5 7 7 28 28 29 29 32 32 33 33 8 8 22 22 8 8 18 18 9 9 23 23 9 9 19 19 10 10 16 16 11 11 17 17 1 1 26 26 1 1 24 24 1 1 27 27 1 1 25 25 16 16 36 36 17 17 37 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 20 20 20 20 20 20 21 21 21 21 21 21 12 12 13 13 16 16 16 16 14 14 15 15 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 13 15 15 15 15 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 24 26 24 26 24 26 25 27 25 27 25 27 28 29 30 31 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-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 376.25939999999974 AuxInfo=1/0/N:26,27,22,23,12,13,14,15,24,25,20,21,16,17,18,19,8,9,10,11,4,6,5,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:41SO1O1O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s4s6;s5s7;s8;s8s12;s9;s9s14;s8;s9;s10s16;s11s17;s1;s1;s16;s17;s18s20;s19s21;s20s22;s21s23;s12;s12;s13;s13;s14;s14;s15;s15;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456236 0.000000 1.457193 2.520224 0.000000 5.217451 6.430727 4.916665 0.000000 5.217413 4.890774 6.410892 9.411004 0.000000 6.278498 7.242739 6.393357 2.195237 9.900495 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0.88358 -0.02141 -0.07828 0.07717 1.17422 0.81382 0.74013 0.55429 0.85970 0.94931 0.86581 0.04349 0.02099 0.10396 1.17423 0.81381 0.74087 0.54405 0.85454 0.95334 0.86280 0.04723 0.00837 0.10962 1.17429 0.81399 0.75191 0.53516 0.87723 0.94946 0.82573 0.09356 0.10236 0.18062 1.17429 0.81398 0.75186 0.53647 0.87724 0.94912 0.82525 0.09391 0.10563 0.18150 1.17434 0.81390 0.75401 0.58017 0.85580 0.98080 0.79392 0.10176 0.20985 0.11471 1.17432 0.81389 0.75387 0.57427 0.85872 0.98349 0.79716 0.10336 0.21202 0.11385 1.17438 0.81391 0.75649 0.56602 0.87474 0.94744 0.79547 0.10242 0.11459 0.11123 1.17436 0.81391 0.75606 0.56057 0.87690 0.95161 0.79819 0.10499 0.11434 0.10943 0.51870 0.21648 0.52204 0.23447 0.52059 0.22736 0.51921 0.21314 0.51876 0.21713 0.52208 0.23469 0.52058 0.22763 0.51929 0.21368 0.51603 0.22091 0.51627 0.22057 0.50272 0.16975 0.50262 0.16734 0.51166 0.20309 0.51152 0.20041 -0.2506 0.0317 -4.0640 4.0718 -163.3182 -170.7249 -178.9655 -53.2956 -0.1503 0.0267 7.6847 0.2780 -7.9627 -53.2956 -0.1503 0.0267 -3.3491 0.1459 -133.1051 -0.8798 0.7094 10.4787 -1.0961 0.2419 -25.5560 47.8903 -12070.6963 -2599.1752 -2187.8683 -1020.5184 3.6591 -237.4524 0.0043 -1.3114 0.1326 -2662.1976 -2315.0330 -788.2637 -1.1230 0.3179 -32.6013 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 0 0 0 0 0 0 0 0 0 376.25939999999974 AuxInfo=1/0/N:26,27,22,23,12,13,14,15,24,25,20,21,16,17,18,19,8,9,10,11,4,6,5,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:41SO1O1O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s4s6;s5s7;s8;s8s12;s9;s9s14;s8;s9;s10s16;s11s17;s1;s1;s16;s17;s18s20;s19s21;s20s22;s21s23;s12;s12;s13;s13;s14;s14;s15;s15;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637338 0.000000 1.637372 2.893376 0.000000 5.274660 6.661867 4.881869 0.000000 5.274872 4.880548 6.661227 9.449230 0.000000 6.459142 7.573771 6.532315 2.277860 9.980421 0.000000 6.459042 6.531435 7.573403 9.976536 2.277918 10.645613 0.000000 6.090990 6.684098 6.763664 4.331025 8.827509 2.740167 9.916329 0.000000 6.091053 6.763482 6.684418 8.821037 4.330541 9.913434 2.739507 9.911546 0.000000 5.273186 6.481027 5.251648 1.295055 9.126822 1.295896 9.814494 3.044336 8.988615 0.000000 5.273245 5.250668 6.480597 9.124533 1.295054 9.815956 1.295899 8.992675 3.043868 8.932081 0.000000 7.087097 7.408377 7.850543 5.675932 9.551452 3.957652 10.826581 1.479175 11.092994 4.403750 9.879240 0.000000 7.235047 7.837256 7.706044 4.673813 10.280255 2.739140 11.373898 1.469275 11.273030 3.451206 10.446569 1.540780 0.000000 7.087409 7.850889 7.408934 9.544281 5.674841 10.822986 3.956620 11.092538 1.479172 9.874597 4.402834 12.337954 12.403623 0.000000 7.235010 7.705871 7.837219 10.273825 4.672138 11.371118 2.737771 11.273314 1.469276 10.442619 3.449821 12.404459 12.658686 1.540775 0.000000 4.714113 5.375373 5.410466 3.708790 7.798230 2.889163 8.925894 1.379893 8.839375 2.563215 7.934177 2.585939 2.627033 10.008767 10.199298 0.000000 4.714169 5.410347 5.375564 7.792465 3.708676 8.923445 2.888885 8.839486 1.379879 7.930605 2.563077 10.009262 10.199169 2.585948 2.626998 7.692756 0.000000 4.156942 5.194230 4.489831 2.374351 7.908027 2.385219 8.826085 2.506057 8.316089 1.472356 7.851546 3.853998 3.410285 9.345005 9.728281 1.442640 7.160868 0.000000 4.156916 4.489195 5.193992 7.904401 2.374371 8.825689 2.385133 8.317961 2.505885 7.849951 1.472358 9.347258 9.730002 3.853703 3.409759 7.162506 1.442610 6.855912 0.000000 1.887317 2.816300 2.834804 4.097577 5.945460 4.791704 7.141357 4.205090 6.896570 3.730826 6.008262 5.249805 5.376557 8.011136 8.184988 2.828130 5.585404 2.416621 5.017184 0.000000 1.887430 2.834780 2.816531 5.942249 4.097783 7.140113 4.791530 6.896540 4.205038 6.006273 3.730857 8.011182 8.184897 5.249959 5.376448 5.585330 2.828079 5.016205 2.416555 3.015622 0.000000 4.142870 4.429478 5.197126 4.829976 6.741611 4.314761 8.126793 2.409254 8.406138 3.838331 7.060403 3.087131 3.709908 9.678151 9.670936 1.437096 7.213496 2.457479 6.447549 2.410805 5.036129 0.000000 4.143040 5.197512 4.430173 6.734582 4.830005 8.122730 4.314490 8.404503 2.409383 7.055415 3.838279 9.676811 9.669019 3.087621 3.710272 7.211895 1.437108 6.444515 2.457481 5.035320 2.410818 6.938820 0.000000 2.833299 4.064713 3.100923 2.707111 7.068287 3.629271 7.988357 3.779800 7.360133 2.450100 6.958672 5.036652 4.768055 8.346629 8.742829 2.487833 6.126608 1.417120 5.842906 1.390520 3.776017 2.827290 5.333414 0.000000 2.833258 3.100113 4.064365 7.066048 2.707336 7.988708 3.629223 7.362137 3.779696 6.958030 2.450197 8.348842 8.744746 5.036542 4.767663 6.128460 2.487828 5.843467 1.417113 3.777246 1.390494 5.336350 2.827340 4.759266 0.000000 2.842247 3.059102 4.084911 5.005212 5.738550 5.102443 7.209487 3.705026 7.465035 4.308178 6.056048 4.465583 4.977158 8.722282 8.682717 2.479431 6.194212 2.838907 5.365137 1.412032 3.819280 1.396828 5.929821 2.460719 4.133523 0.000000 2.842441 4.085437 3.060002 5.732490 5.005357 7.205768 5.102218 7.463086 3.705102 6.051539 4.308184 8.720504 8.680583 4.466030 4.977398 6.192281 2.479417 5.362083 2.838884 3.818117 1.412053 5.929165 1.396835 4.130494 2.460748 4.857150 0.000000 7.823916 8.098575 8.700486 6.479398 9.740842 4.618025 10.962667 2.192860 11.379363 5.185921 10.091892 1.094845 2.284211 12.659936 12.657665 3.363410 10.372657 4.671207 9.685117 5.995051 8.580890 3.715093 10.152982 5.850833 8.786559 5.104505 9.301565 0.000000 6.936846 7.054943 7.722548 6.110247 9.525790 4.652508 10.991444 2.217562 11.378057 4.902765 9.965531 1.098236 2.272144 12.647430 12.652326 2.893824 10.225393 4.169705 9.459846 5.203325 8.045507 3.040530 9.912002 5.173684 8.359871 4.308660 8.875625 1.854809 0.000000 7.187250 7.788335 7.477517 4.482019 10.714471 2.840759 11.876367 2.204764 11.669990 3.404807 10.886437 2.267399 1.096069 12.755256 13.065792 2.954173 10.534163 3.467863 10.082469 5.414890 8.332332 4.035227 9.900659 4.732048 9.008989 5.157664 8.811526 3.179562 2.562420 0.000000 8.041201 8.749211 8.467419 4.925175 10.922926 2.723735 11.860609 2.179821 11.667976 3.756082 11.013258 2.292499 1.092822 12.759797 13.070343 3.411049 10.673870 4.033687 10.297902 6.174211 8.845854 4.577010 10.130921 5.445292 9.410080 5.846840 9.228014 2.622151 3.190748 1.847232 0.000000 7.824267 8.700716 8.099473 9.733142 6.478755 10.958609 4.617134 11.378560 2.192821 10.086801 5.185335 12.659568 12.656443 1.094843 2.284199 10.371862 3.363393 9.682573 4.671042 8.580744 5.995201 10.154083 3.715379 8.784185 5.850818 9.303164 5.104831 12.937616 13.053706 13.050115 12.923986 0.000000 6.937399 7.723487 7.055524 9.518688 6.108769 10.987723 4.651410 11.377460 2.217604 9.960890 4.901612 12.647264 12.651305 1.098241 2.272149 10.224799 2.893909 9.457565 4.169373 8.045504 5.203703 9.913215 3.041394 8.357685 5.173623 8.877351 4.309484 13.053904 12.905346 12.913411 13.051134 1.854808 0.000000 7.187105 7.477471 7.787833 10.708451 4.479266 11.873863 2.839043 11.670485 2.204755 10.882807 3.402648 12.756336 13.066023 2.267421 1.096080 10.534473 2.954101 10.080944 3.467027 8.332445 5.414720 9.902699 4.035744 9.007184 4.731399 8.813722 5.158014 13.051583 12.914693 13.421133 13.553874 3.179591 2.562456 0.000000 8.041001 8.466819 8.749172 10.916435 4.923739 11.857904 2.722411 11.668384 2.179790 11.009302 3.754909 12.760797 13.070496 2.292514 1.092824 10.674083 3.410966 10.296211 4.033201 8.845909 6.173956 10.132939 4.577177 9.408167 5.444845 9.230161 5.846883 12.925391 13.052328 13.553797 13.433657 2.622166 3.190769 1.847247 0.000000 5.004906 5.018643 6.170970 5.810910 6.938225 4.994495 8.447398 2.600773 9.026343 4.728030 7.405126 2.762604 3.808204 10.363211 10.227513 2.175980 7.877711 3.444748 6.990069 3.410224 5.833902 1.094444 7.756450 3.921694 5.926771 2.163218 6.821224 3.181947 2.588502 4.257014 4.666575 10.843469 10.663668 10.444762 10.612559 0.000000 5.005090 6.171565 5.019582 6.929568 5.810909 8.441782 4.994208 9.023545 2.601051 7.398699 4.727966 10.360733 10.224307 2.763516 3.808946 7.875068 2.176032 6.985949 3.444766 5.832586 3.410231 7.755626 1.094443 5.923054 3.921744 6.821270 2.163209 10.841242 10.661392 10.441421 10.609169 3.182480 2.590047 4.258039 4.667055 8.616253 0.000000 2.972527 4.432163 2.678191 2.319987 7.509125 3.911421 8.232561 4.670499 7.252091 2.621466 7.252341 5.973809 5.510390 8.076557 8.643424 3.471240 6.051825 2.171446 5.993613 2.179111 3.801064 3.921312 5.044675 1.094511 4.994851 3.458110 3.818528 6.809652 6.138918 5.370558 6.099073 8.486696 7.978734 8.912841 9.380283 5.015621 5.480837 0.000000 2.972315 2.676602 4.431363 7.508519 2.320421 8.234468 3.911578 7.255556 4.670412 7.253247 2.621721 8.080272 8.646845 5.973631 5.509905 6.055072 3.471282 5.995527 2.171517 3.803083 2.179061 5.048912 3.921374 4.995957 1.094521 3.822615 3.458120 8.490543 7.982419 8.916144 9.383689 6.809611 6.138724 5.369712 6.098555 5.485908 5.015683 5.410869 0.000000 2.942208 2.584112 4.400407 6.063067 5.091146 6.185186 6.814789 4.589219 7.409716 5.402023 5.607744 5.138605 5.856075 8.720538 8.504424 3.478236 6.139676 3.933388 5.107178 2.177758 3.835517 2.180794 6.077839 3.441462 3.844207 1.095109 5.077780 5.682020 4.844109 6.048860 6.753316 9.387792 8.883585 8.529108 9.034047 2.519663 7.062018 4.349530 3.266272 0.000000 2.942557 4.401402 2.585752 5.084053 6.063241 6.809746 6.184936 7.406400 4.589283 5.602072 5.402028 8.717358 8.500860 5.139127 5.856395 6.136450 3.478184 5.102944 3.933359 3.833586 2.177848 6.075902 2.180732 3.840220 3.441520 5.076702 1.095105 9.384800 8.880464 8.525477 9.030481 5.682391 4.845093 6.049359 6.753420 7.060571 2.519548 3.261183 4.349570 5.458404 0.000000 0.3042029 0.0805385 0.0779455 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= 280 281 282 282 282 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18915 NPrTT= 97628 LenC2= 14685 LenP2D= 44734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.24D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 274 276 277 277 277 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1683.36971791121 -1683.58473514232 -0.215017231107 -1683.57413726052 0.010597881801 -1679.84338827524 3.730748985276 -1679.84307532336 0.000312951881 -1676.87647874658 2.966596576780 -1679.04305649631 -2.166577749733 -1590.29202679291 88.751029703400 -1673.17532273294 -82.883295940025 -1681.88805658111 -8.712733848176 -1678.14234626045 3.745710320660 -1681.77724477838 -3.634898517927 -1682.52521912972 -0.747974351338 -1681.94079509193 0.584424037785 -1683.70298830160 -1.762193209670 -1684.01978292535 -0.316794623750 -1684.09716602309 -0.077383097736 -1684.20664004496 -0.109474021869 -1684.24186219084 -0.035222145883 -1684.26091251335 -0.019050322509 -1684.26404707203 -0.003134558678 -1684.26422474254 -0.000177670514 -1684.26424615717 -0.000021414631 -1684.26425045357 -0.000004296396 -1684.26425205720 -0.000001603631 -1684.26425310673 -0.000001049526 -1684.26425346387 -0.000000357142 -1684.26425363036 -0.000000166494 -1684.26425366395 -0.000000033586 -1684.26425366671 -0.000000002767 -1684.26425366735 -0.000000000640 -1684.26425366755 -0.000000000196 -1684.26425366754 0.000000000011 -1684.26425367 33 1.680976057037e+03 -9.186688155331e+03 3.203443569136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931798. IVT= 303824 IEndB= 303824 NGot= 2818572288 MDV= 1715107559 LenX= 1715107559 LenY= 1715013482 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.86112824e-02 1.24754032e-02 -1.59888927e+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 33 34 35 36 37 38 39 40 41 16 8 8 8 8 8 8 7 7 7 7 6 6 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 1 1 1 0.008308447 -0.002179622 -0.095606026 0.019883366 0.155586148 0.085812736 -0.019811427 -0.154623908 0.084849571 0.026323075 -0.047277265 0.021760471 -0.026392327 0.047441764 0.021936947 -0.036590008 -0.004426456 -0.024601769 0.036706985 0.004668210 -0.024721918 0.004015283 -0.027452192 -0.004711272 -0.003577496 0.027056353 -0.004931862 -0.011243018 0.001785924 -0.006809800 0.011290792 -0.002416882 -0.006898183 0.004426247 0.006175197 -0.015848374 -0.016078930 0.003713986 0.010117305 -0.004437417 -0.005876814 -0.015991420 0.015926889 -0.003609705 0.010222206 -0.019817146 0.022413058 -0.015246116 0.019440037 -0.022428938 -0.014961729 0.016000623 0.013209857 0.012657766 -0.014403812 -0.011729147 0.011779873 -0.039313596 -0.000507848 -0.038814191 0.015070058 0.004083749 -0.024350562 0.020382442 0.004216380 0.014350692 -0.019150352 -0.006079760 0.013575044 0.012168232 -0.006708562 0.007719071 -0.004501326 0.011478630 0.002726181 0.003044918 0.013444255 -0.000514080 0.002901730 -0.020139511 -0.005585783 -0.001636096 0.000523574 -0.009867002 0.007301515 0.012311777 -0.001733258 -0.000021141 0.011522079 0.008033692 -0.011007657 0.001571663 0.001814201 0.001628944 -0.000556636 -0.009842466 -0.007326180 -0.012320310 -0.001721076 0.000030522 -0.011507816 0.007978029 0.011038477 -0.001583871 0.001790874 -0.005258857 0.003300133 -0.004419825 0.005483739 -0.003235244 -0.004584728 -0.002603871 -0.006816657 0.001278392 0.002139952 0.006868366 0.001699797 0.005035076 0.002909913 0.005663304 -0.005376693 -0.002803874 0.005995287 0.155586148 0.028203769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1684.41361298029 -1684.41367994295 -0.000066962657 -1684.41367867948 0.000001263470 -1684.41368032586 -0.000001646378 -1684.41368073205 -0.000000406188 -1684.41368082725 -0.000000095200 -1684.41368086054 -0.000000033296 -1684.41368086548 -0.000000004943 -1684.41368086563 -0.000000000146 -1684.41368086569 -0.000000000055 -1684.41368086559 0.000000000094 -1684.41368087 11 1.677741334418e+03 -9.020617087016e+03 3.123302907575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931798. IVT= 303824 IEndB= 303824 NGot= 2818572288 MDV= 1715107559 LenX= 1715107559 LenY= 1715013482 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= 46971 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.302131 -18.800598 -18.800581 -18.799420 -18.799411 -18.767129 -18.767121 -14.214818 -14.214802 -14.065288 -14.065272 -10.007553 -10.007535 -9.992102 -9.992080 -9.973423 -9.973407 -9.971372 -9.971354 -9.970253 -9.970237 -9.957332 -9.957310 -9.956589 -9.956579 -9.949220 -9.949217 -7.893986 -5.913793 -5.911877 -5.911191 -1.110200 -1.110184 -0.972924 -0.955051 -0.955049 -0.945665 -0.945642 -0.882093 -0.837976 -0.837703 -0.769731 -0.763013 -0.753722 -0.752961 -0.698169 -0.682769 -0.665711 -0.643122 -0.616585 -0.607937 -0.605980 -0.580033 -0.577011 -0.556543 -0.535675 -0.522514 -0.522399 -0.500885 -0.484647 -0.481896 -0.480146 -0.477867 -0.475441 -0.470017 -0.469740 -0.468900 -0.457617 -0.438591 -0.436303 -0.428095 -0.427172 -0.403278 -0.403124 -0.397765 -0.381249 -0.376303 -0.373694 -0.373541 -0.370736 -0.370706 -0.345803 -0.345723 -0.340330 -0.340197 -0.315746 -0.307106 -0.277096 -0.276141 -0.267987 -0.267950 -0.260753 -0.259703 -0.255825 -0.244699 -0.243768 -0.242673 -0.237852 -0.237236 -0.225273 -0.218017 -0.141827 -0.140093 -0.094480 -0.077727 -0.073782 -0.065773 -0.061618 -0.015236 -0.003626 0.001583 0.019269 0.019300 0.036383 0.037191 0.052333 0.062303 0.065120 0.066982 0.071648 0.071917 0.078955 0.081782 0.103501 0.104719 0.114244 0.124505 0.133769 0.138890 0.142493 0.144141 0.151113 0.151240 0.166291 0.171677 0.177220 0.180023 0.188788 0.188838 0.201718 0.211002 0.213105 0.214720 0.221323 0.222347 0.225409 0.228689 0.229963 0.238685 0.239876 0.244709 0.267509 0.270236 0.273173 0.273433 0.281943 0.286742 0.294997 0.297302 0.298417 0.309242 0.312227 0.318949 0.319071 0.324624 0.343834 0.344461 0.346229 0.352186 0.353371 0.357911 0.366002 0.372036 0.376367 0.379141 0.384504 0.394099 0.394278 0.395115 0.398789 0.400513 0.410610 0.411854 0.426025 0.450089 0.451556 0.458848 0.465475 0.466367 0.472526 0.488695 0.491168 0.499928 0.503695 0.514086 0.517057 0.534941 0.549452 0.552001 0.560579 0.576201 0.579160 0.596169 0.596207 0.605355 0.611182 0.616330 0.624311 0.659843 0.661721 0.669020 0.677267 0.679484 0.682570 0.693289 0.698507 0.700255 0.727507 0.743632 0.749945 0.758045 0.771855 0.774034 0.778874 0.787385 0.797796 0.814166 0.833960 0.835619 0.842314 0.849557 0.861778 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147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74101 1.22741 0.97766 1.00502 1.12118 0.65450 1.79777 1.79674 1.79729 0.20936 0.20768 0.20930 0.70823 0.71198 0.70065 0.48995 0.27576 0.49518 1.13286 0.85890 0.97971 1.01371 1.23491 0.88540 1.14024 0.49080 0.33041 0.45728 1.13286 0.85890 0.97971 1.01373 1.23507 0.88508 1.14033 0.49085 0.33026 0.45730 1.13276 0.85883 0.99051 0.93084 1.20245 0.95908 1.12565 0.39964 0.23679 0.37376 1.13276 0.85883 0.99052 0.93085 1.20246 0.95950 1.12520 0.39982 0.23707 0.37327 1.13274 0.85884 0.98797 0.93879 0.96182 1.36426 0.96572 0.26690 0.44204 0.29208 1.13274 0.85884 0.98796 0.93880 0.96258 1.36410 0.96514 0.26748 0.44204 0.29147 1.15930 0.83087 0.83442 0.75685 0.93479 0.97601 1.13342 0.00704 0.14559 0.34392 1.15930 0.83087 0.83443 0.75685 0.93498 0.97611 1.13312 0.00742 0.14573 0.34338 1.15965 0.83048 0.89236 0.64929 0.96853 0.97842 0.96370 0.19637 0.13237 0.21252 1.15965 0.83048 0.89236 0.64931 0.96862 0.97846 0.96356 0.19694 0.13265 0.21168 1.17430 0.81430 0.75049 0.61901 0.81810 0.83921 0.98399 0.12086 0.07256 0.24247 1.17434 0.81425 0.75668 0.60902 0.76366 0.86630 0.99698 0.07311 0.08975 0.24232 1.17430 0.81430 0.75049 0.61902 0.81812 0.83913 0.98405 0.12088 0.07251 0.24252 1.17434 0.81425 0.75667 0.60906 0.76365 0.86627 0.99700 0.07305 0.08970 0.24245 1.17441 0.81398 0.77044 0.35022 0.85412 0.92645 0.78727 0.03729 -0.11164 0.09074 1.17441 0.81398 0.77044 0.35020 0.85413 0.92644 0.78728 0.03752 -0.11126 0.09013 1.17431 0.81393 0.75642 0.38685 0.87117 0.82565 0.89086 0.03058 -0.10330 0.10510 1.17431 0.81393 0.75642 0.38682 0.87097 0.82560 0.89112 0.03103 -0.10302 0.10441 1.17439 0.81389 0.73905 0.58490 0.82181 0.93244 0.83234 0.07197 -0.03010 0.13661 1.17439 0.81389 0.73906 0.58488 0.82194 0.93242 0.83219 0.07236 -0.03000 0.13611 1.17434 0.81406 0.75020 0.55801 0.87103 0.92558 0.83061 0.09194 0.13561 0.18890 1.17434 0.81406 0.75020 0.55800 0.87084 0.92546 0.83091 0.09205 0.13569 0.18879 1.17436 0.81393 0.75420 0.58985 0.84509 0.98291 0.79276 0.08808 0.19870 0.12881 1.17436 0.81393 0.75419 0.58987 0.84493 0.98274 0.79310 0.08828 0.19875 0.12870 1.17440 0.81400 0.75758 0.55817 0.87609 0.93243 0.79902 0.10342 0.08630 0.12881 1.17440 0.81400 0.75758 0.55810 0.87595 0.93233 0.79926 0.10389 0.08637 0.12816 0.51211 0.23480 0.51087 0.23991 0.51197 0.23469 0.51192 0.21858 0.51212 0.23480 0.51086 0.23992 0.51197 0.23468 0.51192 0.21856 0.51175 0.23219 0.51174 0.23218 0.49699 0.17556 0.49697 0.17545 0.50504 0.20574 0.50506 0.20584 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 33 34 35 36 37 38 39 40 41 S O O O O O O N N N N C C 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 H H H 0.873319 -0.524213 -0.524097 -0.210328 -0.210278 -0.211149 -0.211151 -0.122215 -0.122200 0.016300 0.016271 -0.435307 -0.386397 -0.435332 -0.386434 0.306730 0.306731 0.248449 0.248414 -0.077314 -0.077244 -0.340277 -0.340339 -0.368677 -0.368847 -0.230221 -0.230027 0.253089 0.249221 0.253340 0.269499 0.253088 0.249220 0.253357 0.269521 0.256068 0.256076 0.327451 0.327581 0.289220 0.289103 0.00000 -4.19788037e-03 9.14015775e-04 -1.59371588e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0107 0.0023 -4.0508 4.0508 -124.7104 -163.6238 -185.7108 -58.6657 -0.1152 0.0486 33.3046 -5.6088 -27.6958 -58.6657 -0.1152 0.0486 -0.2781 -0.0327 -84.8243 -0.0747 0.0587 -18.0336 0.2271 -0.0859 -24.9355 55.8129 -12003.5230 -2442.1779 -2097.2558 -882.7199 1.8105 23.8106 -1.1778 3.6655 -1.1797 -2711.6168 -2562.1241 -764.8613 -0.0095 0.8202 66.0486 0 -1684.4136809 5.257E-9 5.512E-5 24.7611494,-4.1700069,-20.5911426,-43.6164968,-0.0856386,0.0360972 C01 [X(C16H14N4O6S1)] -0.0041979 0.000914 -1.5937159 @ 0.000011796 -0.000027089 0.000152587 0.000008623 0.000007767 -0.000014684 -0.000001705 0.000009876 -0.000034313 0.000042507 -0.000068155 0.000053977 -0.000018477 0.000056769 0.000070795 0.000025425 0.000008214 0.000022900 -0.000008784 0.000037741 0.000036953 0.000054061 0.000036530 -0.000216293 -0.000051499 -0.000074001 -0.000198048 -0.000047202 0.000117470 -0.000058125 -0.000041123 -0.000112075 -0.000116419 0.000044435 0.000008673 0.000032778 0.000010458 0.000016254 0.000077187 -0.000040608 -0.000026863 0.000022268 -0.000017296 -0.000020777 0.000088856 -0.000136888 -0.000024282 0.000065508 0.000132065 0.000038958 0.000053694 0.000052372 -0.000012280 0.000079812 -0.000027117 0.000020411 0.000117143 -0.000122711 0.000073057 -0.000084854 0.000090532 -0.000087341 -0.000063327 -0.000024342 0.000015365 -0.000035893 0.000032496 -0.000015855 -0.000045327 -0.000048991 -0.000046428 -0.000058938 0.000057327 0.000071187 -0.000075560 0.000053403 -0.000027403 -0.000005149 -0.000039529 0.000040467 0.000005798 0.000013016 -0.000024010 -0.000002850 -0.000010298 -0.000013549 0.000023529 -0.000009275 -0.000024873 -0.000017106 0.000003507 -0.000007042 0.000008414 -0.000008092 0.000021197 -0.000003320 0.000003770 0.000015726 0.000021832 0.000012747 0.000015535 -0.000025921 -0.000000718 0.000002494 0.000011761 -0.000006003 -0.000003938 0.000020255 0.000013464 0.000004155 0.000020282 0.000002024 -0.000003594 0.000009565 -0.000001096 -0.000000379 0.000013685 0.000005319 -0.000005466 0.000023274 -0.000007594 0.000007551 0.000023272 376.25939999999974 AuxInfo=1/0/N:26,27,22,23,12,13,14,15,24,25,20,21,16,17,18,19,8,9,10,11,4,6,5,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:41SO1O1O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s4s6;s5s7;s8;s8s12;s9;s9s14;s8;s9;s10s16;s11s17;s1;s1;s16;s17;s18s20;s19s21;s20s22;s21s23;s12;s12;s13;s13;s14;s14;s15;s15;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000151317 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H14N4O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.25939999999974 0 1 AuxInfo=1/0/N:26,27,22,23,12,13,14,15,24,25,20,21,16,17,18,19,8,9,10,11,4,6,5,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:41SO1O1O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s4s6;s5s7;s8;s8s12;s9;s9s14;s8;s9;s10s16;s11s17;s1;s1;s16;s17;s18s20;s19s21;s20s22;s21s23;s12;s12;s13;s13;s14;s14;s15;s15;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7178.inp" -scrdir="/scratch/" chk=000151317-Freq.chk nprocshared=8 mem=21GB #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 000151317 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 32 16 16 16 16 16 16 14 14 14 14 12 12 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 2 0 0 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 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 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| 0.000193 0.000060 0.034510 0.011834 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.437374e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2535.1590964317 306 716 306 101 101 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 41 41 41 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 0 0 0 0 0 0 0 0 0 376.25939999999974 AuxInfo=1/0/N:26,27,22,23,12,13,14,15,24,25,20,21,16,17,18,19,8,9,10,11,4,6,5,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:41SO1O1O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s4s6;s5s7;s8;s8s12;s9;s9s14;s8;s9;s10s16;s11s17;s1;s1;s16;s17;s18s20;s19s21;s20s22;s21s23;s12;s12;s13;s13;s14;s14;s15;s15;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637338 0.000000 1.637372 2.893376 0.000000 5.274660 6.661868 4.881869 0.000000 5.274872 4.880548 6.661227 9.449230 0.000000 6.459143 7.573771 6.532315 2.277861 9.980421 0.000000 6.459042 6.531436 7.573403 9.976537 2.277918 10.645614 0.000000 6.090990 6.684099 6.763665 4.331025 8.827509 2.740167 9.916329 0.000000 6.091053 6.763483 6.684418 8.821037 4.330541 9.913434 2.739507 9.911546 0.000000 5.273186 6.481027 5.251648 1.295055 9.126822 1.295896 9.814495 3.044336 8.988615 0.000000 5.273245 5.250668 6.480598 9.124534 1.295054 9.815957 1.295899 8.992675 3.043868 8.932081 0.000000 7.087097 7.408377 7.850543 5.675932 9.551451 3.957652 10.826581 1.479174 11.092993 4.403749 9.879240 0.000000 7.235047 7.837256 7.706044 4.673812 10.280255 2.739140 11.373898 1.469275 11.273029 3.451206 10.446569 1.540780 0.000000 7.087409 7.850889 7.408934 9.544282 5.674841 10.822986 3.956620 11.092538 1.479172 9.874597 4.402834 12.337954 12.403623 0.000000 7.235009 7.705871 7.837219 10.273825 4.672137 11.371118 2.737771 11.273314 1.469276 10.442618 3.449820 12.404459 12.658686 1.540775 0.000000 4.714113 5.375373 5.410466 3.708790 7.798230 2.889164 8.925895 1.379893 8.839375 2.563215 7.934177 2.585938 2.627033 10.008768 10.199299 0.000000 4.714169 5.410347 5.375565 7.792466 3.708675 8.923445 2.888885 8.839486 1.379879 7.930605 2.563077 10.009262 10.199169 2.585948 2.626997 7.692757 0.000000 4.156942 5.194230 4.489831 2.374351 7.908027 2.385219 8.826085 2.506057 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4.618025 10.962667 2.192859 11.379362 5.185921 10.091892 1.094846 2.284210 12.659936 12.657665 3.363410 10.372657 4.671207 9.685118 5.995051 8.580890 3.715093 10.152982 5.850833 8.786559 5.104505 9.301565 0.000000 6.936847 7.054943 7.722548 6.110247 9.525790 4.652509 10.991444 2.217562 11.378057 4.902766 9.965532 1.098236 2.272144 12.647431 12.652327 2.893824 10.225393 4.169706 9.459847 5.203326 8.045508 3.040531 9.912002 5.173684 8.359871 4.308660 8.875626 1.854810 0.000000 7.187250 7.788335 7.477517 4.482019 10.714470 2.840760 11.876367 2.204764 11.669990 3.404807 10.886437 2.267399 1.096069 12.755256 13.065791 2.954173 10.534163 3.467862 10.082469 5.414889 8.332332 4.035227 9.900659 4.732047 9.008988 5.157663 8.811526 3.179562 2.562420 0.000000 8.041201 8.749211 8.467419 4.925175 10.922925 2.723735 11.860609 2.179821 11.667976 3.756082 11.013258 2.292499 1.092822 12.759797 13.070342 3.411049 10.673870 4.033686 10.297902 6.174211 8.845854 4.577010 10.130921 5.445292 9.410080 5.846839 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10.916436 4.923739 11.857904 2.722411 11.668384 2.179791 11.009302 3.754909 12.760797 13.070496 2.292514 1.092824 10.674084 3.410966 10.296212 4.033201 8.845909 6.173956 10.132940 4.577178 9.408167 5.444846 9.230162 5.846884 12.925391 13.052329 13.553797 13.433657 2.622166 3.190770 1.847248 0.000000 5.004907 5.018643 6.170970 5.810910 6.938225 4.994496 8.447399 2.600773 9.026344 4.728030 7.405127 2.762604 3.808204 10.363212 10.227514 2.175980 7.877711 3.444748 6.990070 3.410224 5.833903 1.094444 7.756451 3.921694 5.926772 2.163218 6.821225 3.181947 2.588502 4.257013 4.666575 10.843469 10.663669 10.444763 10.612560 0.000000 5.005089 6.171565 5.019581 6.929568 5.810908 8.441782 4.994208 9.023544 2.601052 7.398698 4.727966 10.360732 10.224306 2.763516 3.808946 7.875068 2.176032 6.985948 3.444766 5.832586 3.410230 7.755626 1.094442 5.923053 3.921743 6.821270 2.163208 10.841242 10.661392 10.441420 10.609168 3.182480 2.590048 4.258039 4.667055 8.616253 0.000000 2.972527 4.432164 2.678191 2.319987 7.509125 3.911422 8.232561 4.670499 7.252091 2.621466 7.252341 5.973809 5.510390 8.076558 8.643424 3.471241 6.051826 2.171446 5.993613 2.179112 3.801065 3.921312 5.044676 1.094512 4.994852 3.458110 3.818528 6.809652 6.138918 5.370558 6.099073 8.486697 7.978734 8.912841 9.380284 5.015622 5.480837 0.000000 2.972315 2.676602 4.431363 7.508519 2.320421 8.234468 3.911579 7.255556 4.670412 7.253247 2.621722 8.080271 8.646845 5.973631 5.509906 6.055072 3.471283 5.995527 2.171518 3.803083 2.179061 5.048912 3.921375 4.995958 1.094521 3.822615 3.458121 8.490543 7.982419 8.916144 9.383689 6.809611 6.138725 5.369713 6.098556 5.485908 5.015683 5.410869 0.000000 2.942208 2.584112 4.400407 6.063067 5.091146 6.185187 6.814790 4.589220 7.409716 5.402023 5.607745 5.138605 5.856075 8.720538 8.504424 3.478236 6.139677 3.933388 5.107178 2.177758 3.835518 2.180794 6.077839 3.441463 3.844207 1.095109 5.077780 5.682020 4.844110 6.048859 6.753316 9.387792 8.883586 8.529108 9.034048 2.519664 7.062018 4.349531 3.266271 0.000000 2.942556 4.401402 2.585752 5.084053 6.063240 6.809746 6.184936 7.406400 4.589283 5.602071 5.402028 8.717357 8.500860 5.139127 5.856395 6.136450 3.478184 5.102944 3.933359 3.833587 2.177848 6.075901 2.180732 3.840220 3.441520 5.076702 1.095105 9.384800 8.880465 8.525476 9.030481 5.682391 4.845093 6.049359 6.753420 7.060571 2.519547 3.261183 4.349570 5.458404 0.000000 C16H14N4O6S 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 0 0 0 0 0 0 0 0 0 376.25939999999974 AuxInfo=1/0/N:26,27,22,23,12,13,14,15,24,25,20,21,16,17,18,19,8,9,10,11,4,6,5,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:41SO1O1O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s4s6;s5s7;s8;s8s12;s9;s9s14;s8;s9;s10s16;s11s17;s1;s1;s16;s17;s18s20;s19s21;s20s22;s21s23;s12;s12;s13;s13;s14;s14;s15;s15;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3042029 0.0805385 0.0779455 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= 18915 NPrTT= 97628 LenC2= 14685 LenP2D= 44734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.24D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 274 275 276 277 277 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1683.46633762591 -1683.35943358781 0.106904038099 -1675.57395480423 7.785478783575 -1683.50804644964 -7.934091645411 -1683.54318747740 -0.035141027760 -1684.25783541352 -0.714647936121 -1684.34644269951 -0.088607285983 -1684.39885578063 -0.052413081118 -1684.41266862524 -0.013812844611 -1684.41350953039 -0.000840905150 -1684.41359034190 -0.000080811512 -1684.41362445613 -0.000034114236 -1684.41362961271 -0.000005156575 -1684.41358875705 0.000040855657 -1684.41321574999 0.000373007062 -1684.41360331832 -0.000387568332 -1684.41363277217 -0.000029453844 -1684.41363524934 -0.000002477175 -1684.41363562611 -0.000000376768 -1684.41363568670 -0.000000060589 -1684.41363569057 -0.000000003868 -1684.41363569150 -0.000000000932 -1684.41363569185 -0.000000000348 -1684.41363569183 0.000000000015 -1684.41363569185 -0.000000000024 -1684.41363569 25 1.677741591596e+03 -9.020617496321e+03 3.123303172601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932298. IVT= 304324 IEndB= 304324 NGot= 2818572288 MDV= 1715107059 LenX= 1715107059 LenY= 1715012982 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= 46971 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117640498. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 1.19D+03 1.89D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 9.96D+02 8.40D+00. 123 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 2.33D+00 1.70D-01. 123 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 3.20D-03 4.95D-03. 111 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.28D-06 7.83D-05. 22 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 1.33D-10 8.33D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.52D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 628 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.777 -14.410 281.033 -0.041 0.183 189.817 617.051 -32.058 766.138 -0.105 0.748 430.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4072.300S 2017-08-30T13:49:42.000+02:00 -88.30214 -18.80059 -18.80057 -18.79942 -18.79941 -18.76713 -18.76712 -14.21481 -14.21480 -14.06528 -14.06527 -10.00755 -10.00753 -9.99210 -9.99207 -9.97342 -9.97340 -9.97137 -9.97135 -9.97025 -9.97023 -9.95733 -9.95730 -9.95659 -9.95658 -9.94922 -9.94921 -7.89399 -5.91380 -5.91188 -5.91119 -1.11020 -1.11018 -0.97292 -0.95505 -0.95505 -0.94566 -0.94564 -0.88209 -0.83797 -0.83770 -0.76973 -0.76301 -0.75372 -0.75296 -0.69817 -0.68277 -0.66571 -0.64312 -0.61658 -0.60793 -0.60598 -0.58003 -0.57701 -0.55654 -0.53567 -0.52251 -0.52240 -0.50088 -0.48465 -0.48189 -0.48015 -0.47786 -0.47544 -0.47001 -0.46974 -0.46890 -0.45762 -0.43859 -0.43630 -0.42809 -0.42717 -0.40328 -0.40312 -0.39776 -0.38125 -0.37630 -0.37369 -0.37354 -0.37073 -0.37070 -0.34580 -0.34572 -0.34033 -0.34019 -0.31574 -0.30710 -0.27709 -0.27614 -0.26798 -0.26795 -0.26075 -0.25970 -0.25582 -0.24470 -0.24377 -0.24267 -0.23785 -0.23723 -0.22527 -0.21802 -0.14183 -0.14009 -0.09448 -0.07773 -0.07378 -0.06577 -0.06162 -0.01524 -0.00363 0.00159 0.01927 0.01930 0.03640 0.03721 0.05234 0.06231 0.06512 0.06699 0.07165 0.07192 0.07896 0.08178 0.10351 0.10472 0.11425 0.12451 0.13378 0.13891 0.14250 0.14415 0.15113 0.15124 0.16630 0.17169 0.17723 0.18004 0.18879 0.18884 0.20175 0.21104 0.21313 0.21473 0.22135 0.22237 0.22542 0.22870 0.22997 0.23872 0.23989 0.24471 0.26754 0.27025 0.27320 0.27345 0.28199 0.28676 0.29500 0.29732 0.29842 0.30925 0.31226 0.31900 0.31907 0.32465 0.34386 0.34447 0.34624 0.35220 0.35337 0.35792 0.36603 0.37206 0.37637 0.37914 0.38452 0.39411 0.39429 0.39510 0.39879 0.40052 0.41062 0.41186 0.42603 0.45010 0.45155 0.45884 0.46547 0.46636 0.47251 0.48870 0.49119 0.49993 0.50371 0.51408 0.51707 0.53497 0.54944 0.55200 0.56060 0.57620 0.57916 0.59617 0.59621 0.60537 0.61118 0.61634 0.62435 0.65985 0.66172 0.66902 0.67727 0.67947 0.68258 0.69329 0.69851 0.70025 0.72752 0.74364 0.74995 0.75805 0.77185 0.77403 0.77887 0.78737 0.79780 0.81416 0.83396 0.83563 0.84231 0.84956 0.86178 0.86557 0.88037 0.88767 0.90138 0.90772 0.91618 0.92343 0.95798 0.97225 0.97985 0.99190 0.99416 1.01563 1.03315 1.03489 1.04160 1.07439 1.07873 1.08496 1.09690 1.12002 1.12987 1.13006 1.16790 1.16905 1.18696 1.19197 1.19912 1.19923 1.30742 1.31347 1.36507 1.37310 1.38255 1.41331 1.44042 1.45059 1.45773 1.52102 1.57245 1.57249 1.74756 1.75373 5.05850 5.11202 5.17560 7.46048 22.21464 22.25473 22.44576 22.44742 22.51718 22.52993 22.54402 22.54403 22.54839 22.56544 22.61982 22.63297 22.67119 22.68077 22.72871 22.75260 31.34185 31.34218 31.48933 31.49059 41.44159 41.44174 41.45508 41.45567 41.55540 41.55850 191.72000 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 33 34 35 36 37 38 39 40 41 S O O O O O O N N N N C C 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 H H H 0.873301 -0.524211 -0.524101 -0.210335 -0.210286 -0.211184 -0.211185 -0.122223 -0.122207 0.016281 0.016252 -0.435355 -0.386336 -0.435373 -0.386374 0.306835 0.306832 0.248448 0.248423 -0.077421 -0.077344 -0.340270 -0.340339 -0.368716 -0.368891 -0.230127 -0.229940 0.253086 0.249241 0.253308 0.269503 0.253083 0.249237 0.253326 0.269524 0.256086 0.256096 0.327464 0.327595 0.289207 0.289090 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 22 23 24 25 26 27 S O O O O O O N N N N C C C C C C C C C C C C C C C C 0.873301 -0.524211 -0.524101 -0.210335 -0.210286 -0.211184 -0.211185 -0.122223 -0.122207 0.016281 0.016252 0.066972 0.136475 0.066948 0.136475 0.306835 0.306832 0.248448 0.248423 -0.077421 -0.077344 -0.084184 -0.084243 -0.041252 -0.041296 0.059080 0.059150 0.00000 3.13099940e-03 5.86910435e-03 -1.59364380e+00 3.71776626e+02 -1.44098516e+01 2.81033443e+02 -4.05752362e-02 1.82939513e-01 1.89816801e+02 -2.6532 -0.0003 0.0013 0.0016 3.0740 5.7000 16.3312 19.3464 19.5368 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 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|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 16.3311 19.2597 19.5238 38.7850 39.0602 60.1104 76.4998 89.3790 109.3328 129.8026 137.1147 157.0858 158.9837 167.7492 176.8846 178.7190 201.9754 214.0671 215.3562 217.3624 233.2899 295.1267 318.4038 323.2453 328.3040 373.5215 389.0243 399.6957 408.7878 411.2869 437.0998 438.6250 456.5494 528.7171 532.1707 554.6654 555.7965 585.0723 601.3158 647.4822 649.2035 679.0620 681.0188 703.4110 707.9329 739.2298 739.7155 777.9978 800.7864 801.0996 810.6601 813.6547 836.7851 837.8887 893.2827 894.4195 925.1354 931.9151 934.4842 944.4504 948.3461 977.6572 980.3044 1000.9072 1001.0658 1053.6797 1056.6876 1071.7508 1075.3772 1096.3653 1096.5816 1117.9771 1118.5262 1123.8666 1124.0019 1135.1695 1135.4018 1142.7665 1143.1411 1162.1749 1162.4579 1196.5199 1196.7397 1242.0352 1242.0978 1340.9106 1342.3419 1368.2371 1370.5434 1391.6604 1391.9424 1427.5996 1428.0160 1459.7792 1459.8045 1475.9393 1476.1413 1514.9077 1517.8904 1563.7189 1568.5749 1606.0208 1607.0106 3066.8224 3066.8762 3091.5553 3091.6599 3149.5864 3149.6056 3165.0159 3165.8727 3167.9509 3168.9542 3177.6525 3177.6697 3207.2759 3207.3185 8.9929 7.3297 6.1743 10.5997 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