Gaussian 09 GINC-KIMIK2033 CBGUSER 000288126 EM64L-G09RevD.01 14-Apr-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 326.2205999999998 0 1 AuxInfo=1/0/N:20,16,17,13,14,19,12,22,15,11,21,18,23,9,10,8,5,4,6,7,2,3,1/E:(2,3)(4,5)(21,22)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,20.1,21.1,22.1/rA:40SO1O1O1O1OO1NNNC3CC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;s1;s8;s11;s11;;s13s15;s14s15;s4s9s12;s9;s15;s5s10s19;s10;s6s7s22;s8;s12;s12;s13;s14;s16;s17;s19;s19;s9;s20;s20;s20;s10;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10625.inp" -scrdir="/scratch/" chk=000288126.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288126 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 32 16 16 16 16 16 16 14 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 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 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 (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 1 1 1 1 4 5 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 19 19 19 20 20 20 22 22 22 2 3 8 11 18 21 23 40 23 12 24 18 19 33 21 22 37 13 14 18 25 26 16 27 17 28 16 17 20 29 30 21 31 32 34 35 36 23 38 39 1.4617 1.4451 1.7276 1.7092 1.2236 1.2217 1.3718 0.9967 1.2066 1.4748 1.0234 1.3901 1.47 1.0377 1.3873 1.4672 1.0334 1.4033 1.401 1.5373 1.1161 1.1167 1.3915 1.0967 1.3947 1.0975 1.4095 1.4039 1.4904 1.0887 1.0924 1.5384 1.1162 1.1176 1.1019 1.0994 1.0999 1.517 1.1265 1.1191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 23 1 1 12 18 18 19 21 21 22 1 1 13 8 8 8 18 18 25 11 11 16 11 11 17 16 16 17 13 13 15 14 14 15 4 4 9 9 9 9 21 21 31 15 15 15 34 34 35 5 5 10 10 10 10 23 23 38 6 6 7 1 1 1 1 1 1 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 3 8 11 8 11 11 40 12 24 24 19 33 33 22 37 37 13 14 14 18 25 26 25 26 26 16 27 27 17 28 28 17 20 20 15 29 29 15 30 30 9 12 12 21 31 32 31 32 32 34 35 36 35 36 36 10 19 19 23 38 39 38 39 39 7 22 22 119.9482 103.8953 110.8225 107.0413 110.1114 103.4643 112.647 118.6575 119.9776 112.5826 120.6211 121.6023 117.1595 120.7959 122.09 117.08 119.9775 120.4938 119.5243 108.0116 111.1357 113.012 107.7589 110.4896 106.3261 120.3548 119.8938 119.7491 120.3815 120.8557 118.7614 119.4134 119.8717 120.7125 120.1546 119.994 119.8504 120.1652 119.0769 120.7569 121.8065 122.9136 115.2715 110.4235 109.7287 110.5245 108.4406 110.7183 106.9158 110.9327 112.992 112.0046 106.7142 106.8809 106.9571 122.1349 122.9494 114.9076 112.2152 110.2287 110.5656 108.5622 108.4198 106.664 120.4663 111.5173 127.976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 3 3 8 8 40 40 1 1 1 24 24 24 19 19 33 33 18 18 18 33 33 33 22 22 37 37 21 21 21 37 37 37 1 1 14 14 1 1 13 13 8 8 25 25 26 26 11 11 27 27 11 11 28 28 17 17 20 20 16 16 20 20 16 16 16 17 17 17 9 9 31 31 32 32 10 10 38 38 39 39 1 1 1 1 1 1 1 1 1 1 1 1 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 8 8 8 8 8 8 11 11 11 11 11 11 23 23 12 12 12 12 12 12 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 13 13 13 13 14 14 14 14 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 12 24 12 24 12 24 13 14 13 14 13 14 7 22 18 25 26 18 25 26 4 12 4 12 21 31 32 21 31 32 5 19 5 19 23 38 39 23 38 39 16 27 16 27 17 28 17 28 4 9 4 9 4 9 15 29 15 29 15 30 15 30 13 29 13 29 14 30 14 30 34 35 36 34 35 36 5 10 5 10 5 10 6 7 6 7 6 7 20.8585 165.9894 -106.9998 38.1311 136.6928 -78.1763 -148.1602 31.0738 -13.0844 166.1496 101.0313 -79.7347 1.9948 179.8623 -95.0246 146.9699 27.5225 117.4105 -0.595 -120.0423 6.0686 -174.9566 176.8058 -4.2194 74.3699 -166.1498 -48.4836 -96.7665 22.7138 140.38 2.8991 -178.1058 -174.9125 4.0825 118.6826 -2.4456 -120.1343 -63.3996 175.4721 57.7835 -179.9735 0.5829 0.785 -178.6586 179.8126 -0.6193 -0.9499 178.6182 -103.0814 77.9564 17.0685 -161.8936 132.84 -46.1222 -0.2059 -179.8435 179.2384 -0.3991 0.5351 -179.8188 -179.0419 0.6042 -0.2134 179.4247 -179.6698 -0.0317 0.0496 -179.5905 179.5013 -0.1388 70.5762 -169.6353 -48.7587 -108.873 10.9155 131.7921 98.6635 -80.3224 -21.5928 159.4213 -138.5961 42.418 31.4201 -150.9118 153.502 -28.83 -90.9883 86.6798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 240 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 13388 LenP2D= 41309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.69D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00032 0.00062 0.00078 0.00325 0.00512 0.00666 0.00950 0.01226 0.01307 0.01568 0.01699 0.01851 0.01984 0.02059 0.02079 0.02097 0.02125 0.02148 0.02189 0.02338 0.02563 0.02779 0.03176 0.03826 0.04141 0.04848 0.04950 0.05549 0.06276 0.06500 0.06624 0.06897 0.06975 0.07377 0.08495 0.09304 0.09653 0.10044 0.10462 0.11891 0.12598 0.13287 0.13496 0.13643 0.14544 0.14927 0.15379 0.15723 0.15758 0.15961 0.16002 0.16047 0.16084 0.16144 0.16379 0.17773 0.20125 0.20534 0.21598 0.22085 0.22233 0.22603 0.23130 0.23495 0.24102 0.24516 0.25014 0.25171 0.25583 0.25734 0.26123 0.27647 0.28204 0.29193 0.30800 0.31073 0.31399 0.31629 0.31707 0.31948 0.32080 0.32249 0.32844 0.33212 0.33608 0.33717 0.33801 0.34055 0.34282 0.34532 0.34946 0.35958 0.36268 0.39624 0.41072 0.41690 0.42312 0.42737 0.43637 0.44793 0.45714 0.46065 0.47005 0.47865 0.48568 0.49104 0.50159 0.52658 0.84379 0.89147 0.90076 0.97745 1.00237 RFO step: Lambda=-1.45398869D-08. 1 2 3 0.00087252 0.00000107 0.00000000 0.00000102 0.00000010 0.00000010 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 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 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 3.10427 3.07574 3.56896 3.55243 2.41484 2.40679 2.63736 1.88234 2.36188 2.82711 1.96022 2.59149 2.78282 1.96011 2.60321 2.74867 1.95019 2.65141 2.65440 2.90567 2.08381 2.09507 2.67128 2.06869 2.66419 2.06573 2.68214 2.68801 2.86643 2.07027 2.07051 2.92204 2.07898 2.08783 2.08939 2.08971 2.08394 2.88569 2.09290 2.09035 2.09336 1.81126 1.91447 1.93407 1.89189 1.79524 1.90215 1.99482 1.82615 1.97397 2.11854 2.05586 2.10378 2.12272 2.04743 2.10623 2.04079 2.08108 2.16104 1.91766 1.87609 1.96501 1.87475 1.92846 1.89884 2.04941 2.10537 2.12824 2.05029 2.14489 2.08799 2.07245 2.11186 2.09886 2.11644 2.07910 2.08763 2.11672 2.06486 2.10161 2.15299 2.12748 2.00235 1.94217 1.90078 1.90407 1.88323 1.92114 1.91214 1.93797 1.93835 1.95096 1.86643 1.88361 1.88317 2.16072 2.13435 1.98756 2.01922 1.87299 1.95285 1.88025 1.86294 1.86925 2.14302 1.97531 2.16484 0.42220 2.59068 -1.84698 0.32150 2.41747 -1.69724 -2.43020 0.68674 -0.11480 3.00215 1.93404 -1.23220 0.01326 -3.12194 -1.71100 2.53732 0.44643 2.48490 0.45003 -1.64086 0.06672 -3.04642 3.10150 -0.01164 1.32173 -2.88766 -0.80131 -1.71015 0.36365 2.44999 0.02460 3.13086 -2.99269 0.11357 2.06582 -0.03317 -2.07880 -1.20421 2.97998 0.93435 3.11905 -0.00369 0.00335 -3.11940 -3.11959 0.01658 -0.00445 3.13172 -1.83058 1.28302 0.20513 -2.96446 2.27397 -0.89561 0.00097 -3.13717 3.12346 -0.01469 0.00126 3.14000 -3.13509 0.00365 -0.00390 3.13423 -3.14036 -0.00223 0.00274 -3.13594 3.13924 0.00056 2.11562 -2.09317 0.01108 -1.02076 1.05364 -3.12530 1.72913 -1.37772 -0.35514 2.82118 -2.44098 0.73535 -0.19640 2.95168 1.89864 -1.23646 -2.38192 0.76616 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00031 0.00028 0.00307 0.00289 0.00287 0.00284 0.00266 0.00263 -0.00009 -0.00008 -0.00011 -0.00010 -0.00011 -0.00009 0.00032 0.00031 0.00036 0.00035 0.00031 0.00030 3.10428 3.07577 3.56875 3.55250 2.41479 2.40678 2.63737 1.88235 2.36190 2.82706 1.96021 2.59150 2.78280 1.96011 2.60321 2.74863 1.95017 2.65139 2.65442 2.90568 2.08381 2.09508 2.67132 2.06869 2.66415 2.06573 2.68209 2.68805 2.86646 2.07027 2.07052 2.92206 2.07898 2.08783 2.08939 2.08974 2.08390 2.88571 2.09290 2.09034 2.09338 1.81135 1.91445 1.93391 1.89187 1.79535 1.90212 1.99489 1.82611 1.97399 2.11850 2.05587 2.10382 2.12275 2.04741 2.10623 2.04075 2.08110 2.16105 1.91778 1.87602 1.96503 1.87471 1.92844 1.89882 2.04941 2.10537 2.12824 2.05027 2.14496 2.08795 2.07245 2.11196 2.09876 2.11643 2.07910 2.08764 2.11674 2.06484 2.10161 2.15299 2.12750 2.00233 1.94214 1.90080 1.90408 1.88323 1.92112 1.91214 1.93801 1.93821 1.95100 1.86633 1.88373 1.88321 2.16072 2.13436 1.98754 2.01925 1.87305 1.95284 1.88017 1.86293 1.86925 2.14303 1.97533 2.16480 0.42179 2.59031 -1.84738 0.32114 2.41711 -1.69756 -2.43016 0.68682 -0.11476 3.00222 1.93394 -1.23227 0.01328 -3.12193 -1.71070 2.53763 0.44679 2.48518 0.45033 -1.64051 0.06672 -3.04655 3.10159 -0.01168 1.32173 -2.88765 -0.80128 -1.71023 0.36357 2.44995 0.02468 3.13093 -2.99268 0.11356 2.06507 -0.03388 -2.07954 -1.20489 2.97934 0.93368 3.11914 -0.00363 0.00340 -3.11937 -3.11967 0.01652 -0.00449 3.13169 -1.83070 1.28303 0.20497 -2.96448 2.27376 -0.89569 0.00098 -3.13717 3.12348 -0.01467 0.00123 3.14000 -3.13513 0.00363 -0.00397 3.13417 -3.14066 -0.00253 0.00282 -3.13589 3.13955 0.00084 2.11869 -2.09027 0.01394 -1.01793 1.05629 -3.12267 1.72904 -1.37780 -0.35525 2.82109 -2.44108 0.73526 -0.19608 2.95199 1.89900 -1.23611 -2.38161 0.76646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.006448 0.000873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.524995e-08 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 1 1 1 1 4 5 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 19 19 19 20 20 20 22 22 22 2 3 8 11 18 21 23 40 23 12 24 18 19 33 21 22 37 13 14 18 25 26 16 27 17 28 16 17 20 29 30 21 31 32 34 35 36 23 38 39 1.6427 1.6276 1.8886 1.8799 1.2779 1.2736 1.3956 0.9961 1.2499 1.496 1.0373 1.3714 1.4726 1.0372 1.3776 1.4545 1.032 1.4031 1.4047 1.5376 1.1027 1.1087 1.4136 1.0947 1.4098 1.0931 1.4193 1.4224 1.5168 1.0955 1.0957 1.5463 1.1001 1.1048 1.1057 1.1058 1.1028 1.527 1.1075 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 23 1 1 12 18 18 19 21 21 22 1 1 13 8 8 8 18 18 25 11 11 16 11 11 17 16 16 17 13 13 15 14 14 15 4 4 9 9 9 9 21 21 31 15 15 15 34 34 35 5 5 10 10 10 10 23 23 38 6 6 7 1 1 1 1 1 1 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 3 8 11 8 11 11 40 12 24 24 19 33 33 22 37 37 13 14 14 18 25 26 25 26 26 16 27 27 17 28 28 17 20 20 15 29 29 15 30 30 9 12 12 21 31 32 31 32 32 34 35 36 35 36 36 10 19 19 23 38 39 38 39 39 7 22 22 119.9406 103.7777 109.6912 110.8139 108.3974 102.8598 108.9849 114.295 104.6307 113.1001 121.3836 117.7918 120.5378 121.623 117.3093 120.678 116.9284 119.2369 123.8184 109.874 107.4918 112.5865 107.4152 110.4927 108.7952 117.4226 120.6291 121.9392 117.473 122.8934 119.6329 118.7429 121.0009 120.2556 121.2633 119.1238 119.6126 121.2791 118.3075 120.4132 123.3574 121.8958 114.7261 111.2781 108.9064 109.0953 107.901 110.0733 109.5574 111.0374 111.0592 111.7821 106.9384 107.923 107.8979 123.8 122.2892 113.8786 115.6928 107.3147 111.8899 107.7302 106.7389 107.1002 122.7861 113.1767 124.0361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 11 11 2 2 3 3 8 8 40 40 1 1 1 24 24 24 19 19 33 33 18 18 18 33 33 33 22 22 37 37 21 21 21 37 37 37 1 1 14 14 1 1 13 13 8 8 25 25 26 26 11 11 27 27 11 11 28 28 17 17 20 20 16 16 20 20 16 16 16 17 17 17 9 9 31 31 32 32 10 10 38 38 39 1 1 1 1 1 1 1 1 1 1 1 1 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 8 8 8 8 8 8 11 11 11 11 11 11 23 23 12 12 12 12 12 12 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 13 13 13 13 14 14 14 14 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 12 24 12 24 12 24 13 14 13 14 13 14 7 22 18 25 26 18 25 26 4 12 4 12 21 31 32 21 31 32 5 19 5 19 23 38 39 23 38 39 16 27 16 27 17 28 17 28 4 9 4 9 4 9 15 29 15 29 15 30 15 30 13 29 13 29 14 30 14 30 34 35 36 34 35 36 5 10 5 10 5 10 6 7 6 7 6 24.1904 148.4351 -105.8241 18.4206 138.5107 -97.2445 -139.2404 39.3474 -6.5774 172.0105 110.8122 -70.5999 0.7598 -178.8738 -98.0328 145.3776 25.5783 142.3743 25.7848 -94.0145 3.8225 -174.5473 177.7029 -0.6669 75.7294 -165.4508 -45.9119 -97.9844 20.8354 140.3743 1.4095 179.3849 -171.4685 6.507 118.363 -1.9003 -119.1063 -68.9963 170.7404 53.5344 178.7085 -0.2116 0.1917 -178.7284 -178.7395 0.9498 -0.2549 179.4344 -104.8847 73.5115 11.753 -169.8508 130.2889 -51.3149 0.0558 -179.7464 178.9608 -0.8414 0.0725 179.9088 -179.6274 0.209 -0.2233 179.578 -179.9291 -0.1278 0.157 -179.676 179.8651 0.0321 121.2159 -119.9297 0.6347 -58.4855 60.3689 -179.0668 99.0721 -78.9378 -20.3482 161.6419 -139.8576 42.1325 -11.2531 169.1186 108.7843 -70.844 -136.4742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.2205999999998 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5.452425 0.000000 2.851310 2.969667 3.847981 2.464473 5.340700 7.030891 7.865404 1.496041 2.451301 4.575061 4.183681 0.000000 2.809176 4.037996 3.047322 6.767477 5.887221 9.195850 9.002097 3.899951 5.646558 6.646117 1.403065 5.283479 0.000000 2.843647 3.270068 4.137736 5.250690 3.423726 7.028302 7.125723 3.508711 3.849754 4.508577 1.404650 4.505022 2.476974 0.000000 4.675959 5.455398 5.396674 7.446883 5.113254 8.476088 7.958385 5.442727 6.294236 6.312703 2.796538 6.700157 2.468837 2.468469 0.000000 4.126736 5.194244 4.452944 7.620086 6.034547 9.354957 8.894165 5.064551 6.518449 7.000360 2.407003 6.448462 1.413581 2.837226 1.419325 0.000000 4.147067 4.627563 5.247479 6.326865 3.710143 7.264925 7.015832 4.770304 5.061160 5.044411 2.405787 5.832594 2.837223 1.409827 1.422431 2.445298 0.000000 3.683241 3.398630 5.022258 1.277876 4.212611 5.622809 6.706795 2.483228 1.371356 3.245370 4.569080 1.537617 5.846723 4.404283 6.735205 6.807179 5.630543 0.000000 4.834706 3.998415 6.414319 2.848273 2.473280 4.557233 6.040108 4.379011 1.472607 2.452176 5.116140 3.842261 6.504739 4.325218 6.634062 7.144531 5.264702 2.480429 0.000000 6.192756 6.921604 6.862531 8.681005 5.897098 9.044462 8.248886 6.893468 7.597949 7.196710 4.313362 8.140357 3.860314 3.852886 1.516849 2.555977 2.549196 8.070433 7.754317 0.000000 5.147810 4.694580 6.768401 3.300775 1.273617 3.637374 4.741992 4.625771 2.492430 1.377561 4.897337 4.498670 6.181948 3.836521 5.828979 6.556414 4.446701 3.188419 1.546276 6.770907 0.000000 6.464523 6.550246 7.955291 4.027105 2.854554 2.440732 2.455707 5.505989 4.454466 1.454533 5.881816 5.635749 6.882602 4.861255 6.153876 6.981784 5.029628 4.480032 3.832366 6.789914 2.472760 0.000000 7.951629 7.964287 9.442450 4.916870 3.971441 1.395630 1.249851 6.894788 5.645556 2.524569 7.408028 6.870085 8.389465 6.362923 7.527712 8.424205 6.437356 5.616434 4.819526 8.004397 3.586408 1.527041 0.000000 2.373294 3.569664 2.805670 4.030705 6.117492 8.033564 8.289233 1.037302 4.071962 5.515275 3.380821 2.128809 4.007860 4.174486 5.775247 5.198812 5.323381 3.327324 5.380015 7.197427 5.558860 6.159205 7.513624 0.000000 3.719176 4.022886 4.448068 2.552453 6.155828 7.273545 8.047264 2.108504 3.346424 5.030550 5.028162 1.102704 5.999787 5.411108 7.472898 7.160701 6.678051 2.143630 4.617095 8.885180 5.212174 6.005047 7.118998 2.280817 0.000000 2.848901 2.574160 3.655940 3.236919 5.841899 7.808505 8.805481 2.177464 2.694399 5.355193 4.484828 1.108666 5.574860 4.913125 7.162208 6.831399 6.306567 2.187921 4.136937 8.644517 5.061041 6.521032 7.754181 2.741967 1.798016 0.000000 2.906371 4.287479 2.530762 7.219138 6.846530 10.050627 9.882179 4.058109 6.192296 7.454446 2.175323 5.444999 1.094706 3.459608 3.469539 2.198604 3.931555 6.262178 7.209388 4.752732 7.032604 7.755566 9.263977 3.941293 6.064676 5.634864 0.000000 3.004702 2.964468 4.527711 4.497129 2.541055 6.243735 6.642186 3.404212 2.918475 3.685930 2.199037 4.065452 3.473486 1.093140 3.452651 3.930261 2.169464 3.662760 3.250510 4.718061 2.848785 4.271005 5.745796 4.262713 5.027197 4.461093 4.368544 0.000000 4.978319 6.128457 5.016878 8.612578 7.090071 10.324399 9.717054 5.926205 7.581881 8.026086 3.402080 7.356691 2.169297 3.932754 2.179764 1.095539 3.439856 7.814237 8.236721 2.763885 7.630555 7.924262 9.332748 5.921113 8.006021 7.724894 2.526091 5.025775 0.000000 5.000540 5.249515 6.229519 6.476044 3.148192 6.685013 6.418431 5.465462 5.228572 4.733845 3.395736 6.366158 3.932790 2.157105 2.191285 3.444815 1.095666 5.906617 5.120637 2.765605 4.103301 4.583605 5.872975 6.106819 7.215369 6.874428 5.026975 2.469935 4.355042 0.000000 5.107654 4.008485 6.661934 3.891320 2.592241 5.225972 6.755401 5.030532 2.104469 3.339101 5.337010 4.548959 6.717711 4.491470 6.755047 7.314510 5.370820 3.358678 1.100148 7.833594 2.155704 4.603964 5.548564 6.062748 5.426910 4.631646 7.443177 3.409659 8.406713 5.166187 0.000000 5.674978 4.833557 7.202336 2.652656 3.276380 4.208835 5.995850 4.974644 2.110389 2.625010 6.108727 4.173355 7.493447 5.370737 7.663566 8.165112 6.299223 2.693157 1.104835 8.762191 2.187313 4.046523 4.748281 5.918010 4.752422 4.469346 8.155128 4.313074 9.251617 6.118127 1.801319 0.000000 2.889529 1.851136 4.375934 3.237277 3.660110 6.491827 7.604592 2.921139 1.037247 3.957064 3.699506 2.543690 5.075644 3.452619 5.915781 6.026122 4.756256 2.069529 2.190132 7.282697 3.128800 5.187372 6.473673 3.936636 3.598934 2.485990 5.568298 2.622427 7.073461 5.055532 2.386338 2.983226 0.000000 6.664579 7.167300 7.405476 9.129716 5.888751 9.239122 8.566860 7.503959 7.845810 7.482283 4.819068 8.657775 4.509614 4.195411 2.174259 3.292601 2.858033 8.482263 7.866435 1.105657 6.904322 7.123430 8.285597 7.914136 9.482358 9.086926 5.426414 4.938246 3.540881 2.803751 7.801227 8.894164 7.491585 0.000000 6.676714 7.427843 7.460290 8.575591 5.768647 8.488219 7.471569 7.098856 7.726987 6.875672 4.821138 8.308942 4.505202 4.205766 2.174662 3.285592 2.870978 8.118444 7.770494 1.105828 6.621527 6.263704 7.361795 7.396743 8.982952 8.929101 5.424897 4.954946 3.529976 2.827077 7.945716 8.709948 7.557124 1.777010 0.000000 6.680019 7.550410 7.114100 9.501119 6.961851 10.050528 9.155290 7.450438 8.461693 8.174900 4.836416 8.784190 4.075531 4.648664 2.181370 2.664084 3.472551 8.862948 8.726685 1.102775 7.789604 7.752387 8.967140 7.628777 9.485358 9.267320 4.781093 5.605249 2.410071 3.837391 8.821140 9.740453 8.095338 1.785787 1.785641 0.000000 5.705391 5.538629 7.196347 2.019361 3.229815 2.936120 4.108421 4.496359 2.960629 1.031997 5.783548 4.095137 7.000015 5.038005 6.980582 7.512879 5.753107 2.721917 2.529632 7.966899 2.065713 2.170810 2.965104 5.234714 4.384869 4.904292 7.699555 4.213712 8.531118 5.579280 3.572595 2.387629 3.923221 8.321512 7.674836 8.899314 0.000000 6.459798 6.528670 7.962185 4.794429 2.352134 3.075061 2.835843 5.798290 4.731196 2.073920 5.605695 6.103263 6.542287 4.429333 5.475206 6.464797 4.347699 5.008499 4.039647 5.970724 2.509386 1.107517 2.142084 6.490384 6.616627 6.920948 7.503466 3.915148 7.396022 3.732471 4.602385 4.468309 5.302414 6.204961 5.431201 6.977965 3.016198 0.000000 6.279155 6.632932 7.652891 4.055497 3.607201 3.236447 2.663020 5.167677 4.765167 2.130492 5.667446 5.464293 6.535098 4.822984 5.933313 6.634414 4.980247 4.534805 4.461602 6.584457 3.210133 1.106168 2.128017 5.664553 5.710169 6.451309 7.343703 4.424191 7.509172 4.705864 5.322928 4.716176 5.454744 7.079263 6.010097 7.454857 2.546986 1.780637 0.000000 9.385897 9.155896 10.919550 5.691371 5.126676 0.996093 2.398984 8.283140 6.548150 3.711100 9.048989 7.958404 10.137144 7.983292 9.332220 10.247633 8.152632 6.553961 5.495532 9.813811 4.613315 3.299602 1.960736 8.954826 8.142435 8.740950 10.998380 7.217414 11.194706 7.525392 6.121416 5.070626 7.468384 9.992476 9.194687 10.813523 3.870731 3.869085 3.994114 0.000000 0.2809126 0.1538882 0.1124837 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= 263 263 263 263 263 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 13113 LenP2D= 40179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.90D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 264 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1516.82079678383 -1516.56471051135 0.256086272477 -1517.29927393485 -0.734563423491 -1517.39328065526 -0.094006720416 -1517.57063557234 -0.177354917078 -1517.58801663971 -0.017381067370 -1517.59139748170 -0.003380841986 -1517.59160264478 -0.000205163087 -1517.59164567198 -0.000043027196 -1517.59146475216 0.000180919814 -1517.59146337117 0.000001380997 -1517.59146587502 -0.000002503857 -1517.59146608461 -0.000000209587 -1517.59146621157 -0.000000126960 -1517.59146621886 -0.000000007286 -1517.59146621957 -0.000000000718 -1517.59146621957 0.000000000001 -1517.59146621961 -0.000000000035 -1517.59146622 18 1.513495005793e+03 -7.996803600735e+03 2.749741191052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.71977873e-01 -2.29578847e-01 -1.12451023e+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 16 8 8 8 8 8 8 7 7 7 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 1 1 1 -0.094932344 0.007632565 -0.060618659 -0.010131041 0.044282268 0.159860340 0.170683202 -0.025353000 -0.077874722 -0.054235282 0.033222824 -0.030198904 -0.001837610 -0.067940011 0.025504153 0.007478456 0.030334040 0.001814982 -0.052305985 -0.045980664 -0.004750609 -0.019567514 0.039834951 -0.020011315 0.005538296 -0.003605667 0.006008628 -0.003750974 -0.000335960 -0.005876397 -0.037734469 -0.058506035 -0.009777181 -0.000275921 0.008253217 0.008517555 0.017466676 0.007086961 -0.009567482 -0.002549828 0.015088951 0.012814032 -0.002390319 -0.003838043 -0.003185873 -0.002332701 -0.002155287 0.000804943 -0.003538429 -0.000507880 0.003524283 0.049909544 -0.022946945 0.036995960 -0.004047128 0.009423954 0.009405516 -0.008804078 -0.011856169 -0.001392584 -0.004529370 0.061093636 -0.023468279 0.008387148 -0.012550968 0.000896110 0.035489553 0.022144958 0.000990943 0.003428685 -0.011448094 -0.000045199 -0.001434915 -0.009843479 0.002251472 -0.003521806 -0.004208542 -0.003193424 0.000179589 0.001149473 0.001122753 0.000735533 -0.001909630 -0.001931260 0.001327455 -0.002780930 -0.003245010 -0.001072247 0.000403022 0.000755618 0.000265349 0.000335132 -0.009790433 0.004095785 -0.005686376 -0.003964150 -0.001246134 0.005884428 -0.009330476 0.001809855 -0.003142380 0.000496349 -0.001645043 0.001578241 0.002088223 0.000569676 -0.000589218 -0.003801498 0.004493460 -0.003791868 0.007070177 0.001122456 0.015070589 -0.003284597 -0.003194622 0.001061212 0.004965127 0.002097043 -0.004903272 -0.000579112 0.170683202 0.030671633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1517.67660445875 -1517.67661436070 -0.000009901943 -1517.67661433324 0.000000027453 -1517.67661436759 -0.000000034349 -1517.67661437122 -0.000000003631 -1517.67661437170 -0.000000000478 -1517.67661437180 -0.000000000095 -1517.67661437172 0.000000000076 -1517.67661437 8 1.511529719026e+03 -7.842807273567e+03 2.674159031237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 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 -88.319245 -18.822583 -18.786788 -18.785877 -18.776411 -18.753212 -18.745723 -14.057107 -14.039542 -14.033305 -10.049431 -10.016513 -10.010415 -9.973297 -9.965621 -9.960654 -9.954237 -9.947648 -9.944755 -9.941694 -9.935160 -9.931126 -9.911266 -7.910256 -5.930139 -5.928664 -5.927185 -1.028876 -0.994535 -0.965038 -0.954295 -0.947947 -0.901145 -0.861313 -0.855919 -0.848492 -0.816925 -0.743706 -0.714809 -0.709096 -0.691589 -0.670898 -0.643976 -0.615461 -0.581991 -0.578565 -0.552859 -0.548225 -0.534222 -0.509464 -0.502322 -0.487616 -0.476070 -0.465627 -0.449749 -0.448179 -0.439298 -0.435687 -0.427241 -0.422248 -0.415314 -0.413188 -0.411288 -0.407467 -0.394709 -0.386596 -0.373466 -0.367931 -0.364679 -0.361521 -0.353381 -0.347948 -0.343941 -0.343076 -0.342397 -0.337540 -0.328269 -0.285142 -0.285093 -0.271926 -0.268357 -0.261626 -0.256518 -0.255981 -0.253061 -0.245331 -0.244529 -0.224680 -0.217807 -0.210262 -0.110292 -0.090219 -0.067948 -0.060354 -0.051481 -0.038914 -0.033681 -0.016965 -0.012521 0.028388 0.045725 0.066585 0.067736 0.083068 0.091580 0.093595 0.099510 0.105382 0.109895 0.116927 0.121164 0.122331 0.132897 0.138126 0.140799 0.146463 0.150250 0.154899 0.157384 0.162926 0.163996 0.171305 0.172934 0.181669 0.194081 0.201180 0.210648 0.222755 0.230761 0.237596 0.247705 0.252539 0.258604 0.266355 0.268475 0.273668 0.282461 0.286746 0.293699 0.299720 0.308237 0.314890 0.316531 0.329145 0.330231 0.337023 0.343437 0.344106 0.348171 0.359091 0.360414 0.366572 0.370352 0.374220 0.383779 0.388247 0.393978 0.398490 0.404408 0.417321 0.424302 0.445136 0.450563 0.468112 0.470186 0.476730 0.485079 0.489260 0.493017 0.500406 0.503391 0.509756 0.531206 0.549673 0.561416 0.575013 0.588912 0.597230 0.598608 0.603503 0.612500 0.617854 0.638941 0.648110 0.651062 0.661628 0.680014 0.682454 0.705624 0.713235 0.720503 0.732728 0.745713 0.757432 0.766148 0.781611 0.784442 0.805902 0.812651 0.824968 0.834688 0.835692 0.846530 0.851768 0.876827 0.880747 0.885412 0.887574 0.915171 0.940485 0.942583 0.954416 0.962066 0.964067 0.971883 0.995823 1.006159 1.016713 1.031569 1.048799 1.072653 1.072703 1.081752 1.092666 1.106640 1.126303 1.131615 1.159289 1.183027 1.191645 1.229387 1.243690 1.248591 1.288535 1.347662 1.365448 1.392999 1.418474 1.488896 1.497937 1.561599 1.574436 1.654218 1.667360 1.713854 5.037007 5.082811 5.154357 7.364907 22.266128 22.347235 22.376570 22.437591 22.508821 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|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 0.74107 1.22732 0.97839 1.00461 1.14359 0.61136 1.79627 1.79771 1.79611 0.20883 0.20971 0.20892 0.69396 0.70149 0.69061 0.39705 0.52365 0.36064 1.13281 0.85897 0.97271 1.01799 1.22364 1.21206 0.84196 0.51149 0.49468 0.28724 1.13288 0.85886 0.98254 1.01150 0.89769 1.23127 1.12860 0.31991 0.49672 0.45587 1.13249 0.85924 0.96711 0.86945 1.11685 1.07254 1.19473 0.30656 0.36539 0.42642 1.13251 0.85921 0.96876 0.87068 1.15654 1.03322 1.18887 0.42928 0.23807 0.42575 1.13239 0.85936 0.95797 0.88152 1.10791 1.15485 1.17799 0.32234 0.39335 0.41270 1.13255 0.85914 0.97837 0.85253 1.15846 1.12292 1.09111 0.30941 0.39439 0.33682 1.15978 0.83053 0.85950 0.86400 1.08625 0.91554 0.91202 0.47113 0.22287 0.18845 1.15919 0.83111 0.82872 0.70788 0.99730 1.08360 1.02570 0.18710 0.32412 0.20603 1.15916 0.83116 0.82758 0.70204 1.05695 1.02572 1.03381 0.29071 0.19998 0.20940 1.17445 0.81386 0.75140 0.57930 0.88647 0.79186 0.89477 -0.01708 -0.02005 0.14270 1.17429 0.81418 0.73235 0.70160 0.92020 0.80762 0.92236 0.16455 0.07603 0.22241 1.17439 0.81405 0.75580 0.54796 0.92353 0.87705 0.81338 0.20256 0.00018 0.15906 1.17439 0.81394 0.75874 0.54091 0.86759 0.91764 0.82733 -0.02755 0.13932 0.18535 1.17447 0.81403 0.76372 0.38844 0.87458 0.88157 0.80043 -0.09840 -0.08882 0.03683 1.17440 0.81406 0.75405 0.55240 0.88170 0.89521 0.83080 0.09583 0.17714 0.22161 1.17440 0.81401 0.75429 0.56708 0.90789 0.87793 0.82296 0.21939 0.04972 0.17046 1.17456 0.81416 0.79536 0.21070 0.87844 0.77438 0.82209 0.02562 0.11694 0.06251 1.17427 0.81421 0.73075 0.68646 0.80578 0.95451 0.89918 0.08578 0.19603 0.17840 1.17418 0.81433 0.72334 0.73516 0.92155 0.88227 0.93239 0.21591 0.16239 0.23423 1.17458 0.81413 0.79416 0.23563 0.80322 0.85864 0.80963 0.10955 0.02536 0.10965 1.17422 0.81428 0.73280 0.65061 0.81758 0.93339 0.92823 0.04860 0.16659 0.16495 1.17471 0.81401 0.81649 0.22264 0.90988 0.74876 0.75739 0.10462 0.12945 0.11580 0.48982 0.18214 0.50502 0.22652 0.50285 0.22006 0.50610 0.20202 0.50642 0.21232 0.51435 0.23835 0.51083 0.21932 0.50925 0.23211 0.50714 0.23295 0.46706 0.16256 0.50612 0.25215 0.50615 0.25357 0.51071 0.26162 0.47100 0.16052 0.49640 0.22068 0.50549 0.22874 0.47197 0.14344 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 S O O O O O O N N N 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 H H H 0.908690 -0.553549 -0.515837 -0.310794 -0.302892 -0.400372 -0.235703 -0.510072 -0.350745 -0.336516 0.002317 -0.535598 -0.267971 -0.197649 0.453150 -0.397192 -0.358130 0.325225 -0.525357 -0.795731 0.265459 -0.431228 0.206227 0.328048 0.268457 0.277091 0.291881 0.281268 0.247304 0.269851 0.258640 0.259912 0.370375 0.241727 0.240285 0.227666 0.368485 0.282921 0.265772 0.384585 0.00000 -1.47565460e-01 -4.98611958e-01 -7.22225771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3751 -1.2673 -1.8357 2.2620 -163.2814 -123.9147 -141.9596 -3.4781 -13.7023 8.9030 -20.2295 19.1372 1.0923 -3.4781 -13.7023 8.9030 -39.9966 -176.7760 -45.6070 18.9002 28.6706 26.8284 33.8026 -15.6775 -35.4858 -15.7960 -7028.6752 -4405.4506 -1090.2173 232.0818 -196.1694 678.0085 -370.5256 236.6982 -458.7409 -1531.1005 -1355.2647 -883.9215 -52.6638 -7.5183 200.7284 0 -1517.6766144 9.237E-9 1.066E-5 -15.0401305,14.2280509,0.8120796,-2.585918,-10.1873101,6.619183 C01 [X(C13H17N3O6S1)] -0.1475655 -0.498612 -0.7222258 @ -0.000031985 0.000032230 -0.000001705 0.000001901 -0.000004903 0.000000450 0.000014294 0.000000699 -0.000012923 0.000021478 -0.000012244 0.000017524 0.000000305 -0.000006225 -0.000001547 0.000002539 0.000004147 0.000009889 -0.000013732 -0.000009319 -0.000013073 0.000020319 0.000005856 0.000012648 0.000005459 -0.000012819 0.000011968 -0.000002260 -0.000000605 -0.000006872 -0.000000139 -0.000018618 -0.000005259 -0.000003839 -0.000022686 0.000000264 0.000005984 0.000015398 0.000003631 -0.000008707 -0.000004509 0.000002805 0.000028632 -0.000007130 -0.000024056 -0.000018490 -0.000007581 -0.000000145 0.000001119 0.000018514 0.000006909 -0.000032563 0.000015962 -0.000013460 0.000008180 0.000010810 0.000004905 0.000004195 -0.000015837 -0.000034918 0.000003916 -0.000000863 -0.000001094 0.000010849 0.000012978 0.000007029 0.000013776 0.000009745 0.000019457 0.000002898 -0.000002638 0.000003105 0.000001985 0.000000482 0.000005956 0.000000508 0.000003242 0.000003710 -0.000001279 0.000001526 -0.000005098 -0.000005787 -0.000003161 -0.000001706 -0.000001477 0.000003803 -0.000007842 -0.000003700 0.000000712 -0.000004075 -0.000000582 -0.000003818 0.000002277 0.000001315 -0.000006310 0.000002914 0.000000826 -0.000003268 -0.000001078 -0.000009853 0.000001614 0.000000934 -0.000005964 0.000007208 0.000005239 -0.000001939 0.000009392 0.000001220 -0.000000677 -0.000010281 0.000007930 -0.000002173 -0.000000566 -0.000003241 -0.000003010 -0.000000324 0.000003453 -0.000002321 -0.000000611 0.000003876 326.2205999999998 AuxInfo=1/0/N:20,16,17,13,14,19,12,22,15,11,21,18,23,9,10,8,5,4,6,7,2,3,1/E:(2,3)(4,5)(21,22)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,20.1,21.1,22.1/rA:40SO1O1O1O1OO1NNNC3CC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;s1;s8;s11;s11;;s13s15;s14s15;s4s9s12;s9;s15;s5s10s19;s10;s6s7s22;s8;s12;s12;s13;s14;s16;s17;s19;s19;s9;s20;s20;s20;s10;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000288126 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H17N3O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2205999999998 0 1 AuxInfo=1/0/N:20,16,17,13,14,19,12,22,15,11,21,18,23,9,10,8,5,4,6,7,2,3,1/E:(2,3)(4,5)(21,22)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,20.1,21.1,22.1/rA:40SO1O1O1O1OO1NNNC3CC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;s1;s8;s11;s11;;s13s15;s14s15;s4s9s12;s9;s15;s5s10s19;s10;s6s7s22;s8;s12;s12;s13;s14;s16;s17;s19;s19;s9;s20;s20;s20;s10;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23402.inp" -scrdir="/scratch/" chk=000288126-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 000288126 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 32 16 16 16 16 16 16 14 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 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 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 (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| 0.000267 0.000061 0.063926 0.027346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.682507e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2139.4419172045 272 632 272 90 90 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 40 40 40 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 0 326.2205999999998 AuxInfo=1/0/N:20,16,17,13,14,19,12,22,15,11,21,18,23,9,10,8,5,4,6,7,2,3,1/E:(2,3)(4,5)(21,22)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,20.1,21.1,22.1/rA:40SO1O1O1O1OO1NNNC3CC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;s1;s8;s11;s11;;s13s15;s14s15;s4s9s12;s9;s15;s5s10s19;s10;s6s7s22;s8;s12;s12;s13;s14;s16;s17;s19;s19;s9;s20;s20;s20;s10;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.642708 0.000000 1.627609 2.831341 0.000000 4.831657 4.669420 6.126868 0.000000 5.346731 4.919487 6.949069 4.494954 0.000000 8.397411 8.164637 9.939354 4.831190 4.216339 0.000000 8.847893 9.003759 10.278806 5.976644 4.971479 2.323583 0.000000 1.888612 2.782638 2.898363 3.368498 5.194564 7.331578 7.766816 0.000000 3.582119 2.824988 5.093361 2.332542 3.336380 5.583110 6.806749 3.065889 0.000000 5.680315 5.512271 7.234289 2.866145 2.339188 2.718983 3.690622 4.724705 3.125234 0.000000 1.879864 2.883301 2.848561 5.541009 4.703246 8.081052 8.156150 2.946373 4.261371 5.452424 0.000000 2.851310 2.969667 3.847981 2.464473 5.340699 7.030892 7.865404 1.496041 2.451300 4.575061 4.183680 0.000000 2.809176 4.037996 3.047322 6.767477 5.887221 9.195851 9.002097 3.899951 5.646558 6.646117 1.403065 5.283479 0.000000 2.843648 3.270068 4.137736 5.250689 3.423726 7.028302 7.125722 3.508711 3.849754 4.508576 1.404650 4.505022 2.476975 0.000000 4.675959 5.455398 5.396674 7.446883 5.113254 8.476089 7.958385 5.442727 6.294236 6.312703 2.796538 6.700157 2.468837 2.468470 0.000000 4.126737 5.194245 4.452944 7.620086 6.034547 9.354957 8.894165 5.064552 6.518450 7.000361 2.407003 6.448463 1.413581 2.837227 1.419325 0.000000 4.147067 4.627563 5.247479 6.326865 3.710143 7.264926 7.015832 4.770304 5.061161 5.044411 2.405787 5.832594 2.837224 1.409828 1.422431 2.445299 0.000000 3.683241 3.398630 5.022258 1.277876 4.212611 5.622809 6.706795 2.483228 1.371356 3.245370 4.569080 1.537616 5.846724 4.404283 6.735206 6.807180 5.630543 0.000000 4.834706 3.998415 6.414318 2.848273 2.473280 4.557234 6.040109 4.379011 1.472608 2.452176 5.116140 3.842261 6.504739 4.325218 6.634062 7.144532 5.264702 2.480430 0.000000 6.192757 6.921604 6.862531 8.681005 5.897098 9.044463 8.248886 6.893469 7.597949 7.196710 4.313362 8.140357 3.860314 3.852886 1.516849 2.555977 2.549196 8.070433 7.754317 0.000000 5.147810 4.694580 6.768401 3.300775 1.273617 3.637374 4.741992 4.625771 2.492430 1.377561 4.897337 4.498669 6.181949 3.836521 5.828979 6.556414 4.446701 3.188419 1.546277 6.770907 0.000000 6.464523 6.550246 7.955290 4.027105 2.854553 2.440733 2.455707 5.505989 4.454466 1.454534 5.881816 5.635749 6.882602 4.861254 6.153876 6.981784 5.029628 4.480032 3.832366 6.789913 2.472760 0.000000 7.951630 7.964287 9.442449 4.916870 3.971441 1.395630 1.249851 6.894788 5.645556 2.524569 7.408029 6.870085 8.389466 6.362923 7.527712 8.424206 6.437356 5.616435 4.819526 8.004397 3.586408 1.527042 0.000000 2.373293 3.569664 2.805669 4.030706 6.117491 8.033565 8.289232 1.037302 4.071962 5.515274 3.380820 2.128809 4.007859 4.174486 5.775247 5.198813 5.323381 3.327324 5.380015 7.197427 5.558860 6.159205 7.513624 0.000000 3.719175 4.022886 4.448068 2.552454 6.155828 7.273545 8.047264 2.108503 3.346423 5.030550 5.028162 1.102703 5.999786 5.411107 7.472898 7.160702 6.678051 2.143629 4.617095 8.885180 5.212174 6.005047 7.118998 2.280817 0.000000 2.848900 2.574160 3.655940 3.236918 5.841898 7.808505 8.805480 2.177463 2.694398 5.355192 4.484827 1.108666 5.574860 4.913125 7.162207 6.831399 6.306567 2.187920 4.136936 8.644517 5.061040 6.521031 7.754180 2.741967 1.798016 0.000000 2.906372 4.287479 2.530762 7.219138 6.846530 10.050628 9.882179 4.058110 6.192296 7.454446 2.175323 5.444999 1.094706 3.459609 3.469539 2.198604 3.931556 6.262179 7.209389 4.752732 7.032604 7.755566 9.263978 3.941293 6.064676 5.634864 0.000000 3.004703 2.964469 4.527711 4.497129 2.541055 6.243736 6.642186 3.404213 2.918476 3.685930 2.199037 4.065452 3.473487 1.093139 3.452651 3.930261 2.169463 3.662761 3.250511 4.718060 2.848785 4.271005 5.745796 4.262714 5.027197 4.461093 4.368544 0.000000 4.978319 6.128457 5.016878 8.612579 7.090071 10.324400 9.717054 5.926206 7.581881 8.026086 3.402081 7.356691 2.169297 3.932755 2.179764 1.095539 3.439856 7.814237 8.236721 2.763885 7.630555 7.924262 9.332749 5.921113 8.006021 7.724894 2.526091 5.025775 0.000000 5.000541 5.249516 6.229519 6.476044 3.148193 6.685014 6.418431 5.465463 5.228573 4.733845 3.395737 6.366158 3.932791 2.157105 2.191285 3.444816 1.095666 5.906618 5.120638 2.765605 4.103302 4.583605 5.872975 6.106819 7.215369 6.874428 5.026976 2.469935 4.355042 0.000000 5.107655 4.008485 6.661933 3.891320 2.592241 5.225973 6.755401 5.030532 2.104469 3.339101 5.337010 4.548959 6.717712 4.491470 6.755047 7.314511 5.370820 3.358679 1.100148 7.833594 2.155705 4.603964 5.548564 6.062748 5.426910 4.631645 7.443178 3.409660 8.406713 5.166187 0.000000 5.674978 4.833557 7.202335 2.652656 3.276379 4.208835 5.995850 4.974644 2.110389 2.625010 6.108727 4.173355 7.493447 5.370736 7.663566 8.165112 6.299222 2.693157 1.104834 8.762191 2.187313 4.046523 4.748281 5.918010 4.752422 4.469345 8.155128 4.313074 9.251617 6.118127 1.801318 0.000000 2.889529 1.851136 4.375933 3.237277 3.660109 6.491827 7.604592 2.921139 1.037247 3.957063 3.699506 2.543691 5.075644 3.452619 5.915781 6.026122 4.756256 2.069529 2.190132 7.282696 3.128800 5.187371 6.473673 3.936636 3.598934 2.485990 5.568298 2.622427 7.073461 5.055532 2.386338 2.983225 0.000000 6.664580 7.167300 7.405476 9.129715 5.888750 9.239122 8.566860 7.503959 7.845810 7.482283 4.819068 8.657775 4.509614 4.195411 2.174258 3.292601 2.858032 8.482263 7.866435 1.105658 6.904321 7.123429 8.285596 7.914135 9.482357 9.086925 5.426414 4.938245 3.540882 2.803751 7.801227 8.894163 7.491584 0.000000 6.676715 7.427843 7.460290 8.575591 5.768648 8.488220 7.471569 7.098856 7.726988 6.875673 4.821139 8.308942 4.505203 4.205767 2.174662 3.285592 2.870978 8.118444 7.770495 1.105827 6.621528 6.263704 7.361796 7.396743 8.982952 8.929101 5.424897 4.954946 3.529976 2.827077 7.945716 8.709949 7.557124 1.777010 0.000000 6.680020 7.550410 7.114100 9.501119 6.961851 10.050528 9.155290 7.450438 8.461693 8.174900 4.836417 8.784190 4.075531 4.648665 2.181370 2.664084 3.472551 8.862948 8.726685 1.102775 7.789605 7.752386 8.967140 7.628777 9.485358 9.267320 4.781093 5.605249 2.410071 3.837391 8.821140 9.740453 8.095338 1.785788 1.785640 0.000000 5.705391 5.538629 7.196347 2.019361 3.229815 2.936120 4.108421 4.496360 2.960630 1.031996 5.783548 4.095137 7.000016 5.038005 6.980582 7.512880 5.753107 2.721918 2.529632 7.966899 2.065713 2.170810 2.965104 5.234715 4.384870 4.904292 7.699556 4.213712 8.531118 5.579280 3.572595 2.387630 3.923222 8.321512 7.674836 8.899314 0.000000 6.459799 6.528670 7.962185 4.794429 2.352134 3.075062 2.835843 5.798290 4.731196 2.073921 5.605694 6.103263 6.542287 4.429333 5.475206 6.464797 4.347698 5.008500 4.039648 5.970724 2.509386 1.107517 2.142085 6.490384 6.616627 6.920947 7.503466 3.915147 7.396022 3.732471 4.602385 4.468310 5.302414 6.204960 5.431201 6.977964 3.016198 0.000000 6.279155 6.632932 7.652890 4.055497 3.607201 3.236447 2.663019 5.167677 4.765167 2.130492 5.667446 5.464293 6.535098 4.822984 5.933312 6.634414 4.980246 4.534805 4.461602 6.584456 3.210133 1.106168 2.128017 5.664553 5.710169 6.451309 7.343704 4.424191 7.509172 4.705864 5.322928 4.716177 5.454744 7.079262 6.010097 7.454857 2.546986 1.780637 0.000000 9.385898 9.155896 10.919550 5.691372 5.126677 0.996093 2.398985 8.283141 6.548151 3.711101 9.048990 7.958404 10.137145 7.983293 9.332220 10.247634 8.152633 6.553962 5.495532 9.813811 4.613315 3.299603 1.960736 8.954827 8.142436 8.740950 10.998381 7.217415 11.194707 7.525392 6.121417 5.070626 7.468384 9.992476 9.194688 10.813524 3.870731 3.869086 3.994115 0.000000 C13H17N3O6S 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 0 326.2205999999998 AuxInfo=1/0/N:20,16,17,13,14,19,12,22,15,11,21,18,23,9,10,8,5,4,6,7,2,3,1/E:(2,3)(4,5)(21,22)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,20.1,21.1,22.1/rA:40SO1O1O1O1OO1NNNC3CC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;s1;s8;s11;s11;;s13s15;s14s15;s4s9s12;s9;s15;s5s10s19;s10;s6s7s22;s8;s12;s12;s13;s14;s16;s17;s19;s19;s9;s20;s20;s20;s10;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2809126 0.1538882 0.1124837 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= 15576 NPrTT= 79139 LenC2= 13113 LenP2D= 40179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.90D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 264 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1516.84421494256 -1515.73624436583 1.107970576728 -1516.99822721886 -1.261982853027 -1517.22900246534 -0.230775246476 -1517.57242290260 -0.343420437259 -1517.61942227291 -0.046999370317 -1517.66573415721 -0.046311884299 -1517.67475557103 -0.009021413821 -1517.67656008209 -0.001804511059 -1517.67666607068 -0.000105988589 -1517.67670047988 -0.000034409202 -1517.67670501051 -0.000004530626 -1517.67661853665 0.000086473857 -1517.67661975759 -0.000001220932 -1517.67661873688 0.000001020702 -1517.67662109384 -0.000002356960 -1517.67662125832 -0.000000164479 -1517.67662126411 -0.000000005791 -1517.67662126540 -0.000000001282 -1517.67662126546 -0.000000000060 -1517.67662126555 -0.000000000093 -1517.67662126564 -0.000000000094 -1517.67662127 22 1.511529612229e+03 -7.842807281487e+03 2.674159130788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 4.15D+02 7.57D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 3.06D+02 4.19D+00. 120 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 5.94D-01 1.30D-01. 120 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 4.55D-04 1.86D-03. 100 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 5.68D-08 1.72D-05. 14 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 7.04D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 2.38D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 597 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.694 -7.685 238.758 9.211 3.293 154.189 432.139 -11.479 418.889 20.763 6.189 352.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5634.200S 2018-04-14T22:36:29.000+02:00 -88.31924 -18.82257 -18.78679 -18.78588 -18.77641 -18.75319 -18.74573 -14.05713 -14.03957 -14.03329 -10.04943 -10.01652 -10.01041 -9.97330 -9.96562 -9.96065 -9.95424 -9.94764 -9.94475 -9.94169 -9.93516 -9.93113 -9.91126 -7.91026 -5.93014 -5.92866 -5.92719 -1.02887 -0.99454 -0.96504 -0.95429 -0.94794 -0.90115 -0.86132 -0.85591 -0.84850 -0.81691 -0.74370 -0.71481 -0.70910 -0.69159 -0.67090 -0.64398 -0.61546 -0.58199 -0.57856 -0.55286 -0.54822 -0.53422 -0.50946 -0.50232 -0.48761 -0.47607 -0.46563 -0.44975 -0.44818 -0.43930 -0.43568 -0.42724 -0.42225 -0.41531 -0.41319 -0.41129 -0.40747 -0.39471 -0.38660 -0.37347 -0.36793 -0.36468 -0.36152 -0.35338 -0.34795 -0.34394 -0.34308 -0.34240 -0.33754 -0.32827 -0.28514 -0.28510 -0.27193 -0.26836 -0.26163 -0.25652 -0.25598 -0.25306 -0.24533 -0.24453 -0.22468 -0.21780 -0.21027 -0.11030 -0.09022 -0.06795 -0.06035 -0.05149 -0.03892 -0.03369 -0.01696 -0.01254 0.02840 0.04571 0.06658 0.06773 0.08307 0.09158 0.09360 0.09951 0.10538 0.10989 0.11691 0.12116 0.12233 0.13292 0.13813 0.14081 0.14645 0.15024 0.15489 0.15738 0.16293 0.16401 0.17129 0.17293 0.18166 0.19409 0.20118 0.21064 0.22280 0.23078 0.23767 0.24769 0.25251 0.25856 0.26632 0.26849 0.27364 0.28244 0.28671 0.29369 0.29974 0.30820 0.31488 0.31654 0.32914 0.33024 0.33702 0.34344 0.34411 0.34817 0.35911 0.36044 0.36659 0.37036 0.37422 0.38379 0.38827 0.39399 0.39848 0.40441 0.41731 0.42431 0.44514 0.45058 0.46813 0.47020 0.47672 0.48509 0.48924 0.49298 0.50040 0.50338 0.50974 0.53120 0.54964 0.56144 0.57501 0.58890 0.59725 0.59862 0.60347 0.61248 0.61785 0.63893 0.64814 0.65104 0.66164 0.68002 0.68245 0.70561 0.71323 0.72050 0.73275 0.74575 0.75743 0.76614 0.78161 0.78443 0.80591 0.81266 0.82497 0.83467 0.83569 0.84653 0.85176 0.87681 0.88075 0.88541 0.88755 0.91516 0.94050 0.94258 0.95439 0.96203 0.96408 0.97187 0.99582 1.00615 1.01670 1.03157 1.04881 1.07266 1.07270 1.08176 1.09267 1.10663 1.12626 1.13160 1.15929 1.18301 1.19164 1.22941 1.24367 1.24859 1.28855 1.34764 1.36544 1.39299 1.41845 1.48890 1.49792 1.56159 1.57442 1.65420 1.66737 1.71380 5.03699 5.08284 5.15435 7.36490 22.26613 22.34724 22.37657 22.43759 22.50882 22.55413 22.56840 22.57861 22.58276 22.60549 22.63704 22.68025 22.76144 31.40478 31.46569 31.48567 41.42092 41.43133 41.43315 41.51178 41.54005 41.55928 191.60658 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 S O O O O O O N N N 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 H H H 0.908598 -0.553531 -0.515826 -0.310826 -0.302881 -0.400361 -0.235692 -0.510119 -0.350736 -0.336699 0.002516 -0.535530 -0.267934 -0.198145 0.453241 -0.397275 -0.358004 0.325204 -0.525430 -0.795726 0.265611 -0.431097 0.206215 0.328073 0.268448 0.277067 0.291817 0.281528 0.247339 0.269838 0.258699 0.259914 0.370436 0.241708 0.240278 0.227646 0.368429 0.282877 0.265749 0.384580 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 S O O O O O O N N N C C C C C C C C C C C C C 0.908598 -0.553531 -0.515826 -0.310826 -0.302881 -0.015781 -0.235692 -0.182046 0.019700 0.031730 0.002516 0.009985 0.023883 0.083384 0.453241 -0.149936 -0.088165 0.325204 -0.006817 -0.086094 0.265611 0.117530 0.206215 0.00000 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