Gaussian 09 GINC-KIMIK2068 CBGUSER 000230941 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.1707999999998 0 1 AuxInfo=1/0/N:19,14,21,18,10,20,16,11,13,9,12,17,15,7,8,6,5,4,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,19.1,20.1/rA:38O1OO1NN2N2NN2C3CC3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s4;s6s9;s1s4;s6s12;s10;s5s7s8;s8s11;s2s3s13;s7;s18;s2;s20;s10;s10;s14;s14;s14;s16;s7;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9166.inp" -scrdir="/scratch/" chk=000230941.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230941 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 10 10 11 12 13 14 14 14 16 18 18 18 19 19 19 20 20 20 21 21 21 12 17 20 17 9 10 12 9 15 11 13 15 18 28 15 16 11 14 22 23 16 13 17 24 25 26 27 19 29 30 31 32 33 21 34 35 36 37 38 1.2088 1.3682 1.4673 1.2035 1.3944 1.5003 1.4496 1.3725 1.3834 1.3817 1.3063 1.3646 1.4895 1.0203 1.4182 1.3295 1.4423 1.5232 1.1174 1.1143 1.433 1.4888 1.5032 1.0982 1.0983 1.0967 1.1028 1.5211 1.1171 1.1171 1.0994 1.098 1.098 1.5129 1.1055 1.1041 1.0956 1.1013 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 9 9 10 9 11 15 15 18 15 4 4 5 4 4 4 14 14 22 6 6 9 1 1 4 6 6 12 10 10 10 24 24 25 5 5 7 8 8 11 2 2 3 7 7 7 19 19 29 18 18 18 31 31 32 2 2 2 21 21 34 20 20 20 36 36 37 2 4 4 4 5 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 10 12 12 15 13 18 28 28 16 5 11 11 14 22 23 22 23 23 9 16 16 4 13 13 12 17 17 24 25 26 25 26 26 7 8 8 11 27 27 3 13 13 19 29 30 29 30 30 31 32 33 32 33 33 21 34 35 34 35 35 36 37 38 37 38 38 117.6891 120.7636 120.9235 118.2184 116.3751 117.9369 121.8745 119.2643 118.8605 117.2986 119.9408 118.3254 121.7301 110.9599 107.6005 108.7204 110.6607 110.9574 107.8182 122.9434 119.7852 117.2709 118.6362 127.2679 114.0892 125.7705 117.7582 116.4685 111.6744 111.815 110.7659 107.5836 107.5182 107.2613 119.3825 125.0452 115.5722 122.2791 118.0122 119.7088 124.1995 108.0832 127.7166 109.975 109.0645 109.0414 111.2145 111.2087 106.2359 110.4365 112.4566 112.4442 106.7228 106.7443 107.7055 109.7628 100.3815 108.4412 113.4697 112.9527 111.0056 111.6724 111.3032 111.4858 107.582 107.9002 106.658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 17 17 17 10 10 12 12 9 9 9 12 12 12 9 9 10 10 15 15 9 9 13 13 11 11 18 18 28 28 15 15 15 28 28 28 16 16 15 15 4 4 5 5 4 4 4 22 22 22 23 23 23 6 6 9 9 1 1 4 4 6 6 12 12 7 7 7 29 29 29 30 30 30 2 2 2 34 34 34 35 35 35 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 17 17 20 20 20 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 15 15 11 11 13 13 15 15 15 15 18 18 18 18 18 18 15 15 16 16 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 3 13 21 34 35 5 11 5 11 14 22 23 14 22 23 1 13 1 13 4 11 7 8 9 16 12 17 5 8 5 8 19 29 30 19 29 30 5 7 11 27 6 16 6 16 24 25 26 24 25 26 24 25 26 8 27 8 27 6 17 6 17 2 3 2 3 31 32 33 31 32 33 31 32 33 36 37 38 36 37 38 36 37 38 3.2429 -177.0359 75.1742 -165.0865 -48.6478 3.1295 -177.5574 179.5327 -1.1541 82.856 -155.952 -39.4352 -93.6425 27.5495 144.0663 179.9336 0.8048 -3.5737 177.2975 178.9462 -0.3429 -179.7564 0.3674 -0.7335 179.5203 0.3895 -178.973 0.3186 -179.7938 -179.9875 -0.0999 -178.9943 -56.7874 58.8209 1.3106 123.5175 -120.8742 -0.2095 179.9102 0.0208 -179.9421 1.1282 -179.1196 -179.5716 0.1806 -61.2759 59.3372 178.9148 179.3502 -60.0367 59.5409 59.7051 -179.6818 -60.1041 179.7501 -0.2876 -0.0103 179.952 -179.4614 -0.0916 -0.4222 178.9476 -93.4305 86.278 87.1472 -93.1442 179.9201 -60.9836 60.8047 58.9966 178.0929 -60.1187 -59.1894 59.907 -178.3047 169.5612 -70.1839 48.7731 58.1691 178.4241 -62.6189 -69.295 50.96 169.917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10804 LenP2D= 34019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.01D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00260 0.00359 0.00459 0.00487 0.00508 0.00765 0.00996 0.01137 0.01145 0.01533 0.01626 0.01666 0.01725 0.01841 0.01991 0.02074 0.02149 0.02158 0.02376 0.03956 0.04284 0.04325 0.04390 0.04988 0.05182 0.05339 0.05411 0.05525 0.05587 0.05687 0.05719 0.05747 0.05787 0.05821 0.09062 0.09240 0.11670 0.12622 0.12637 0.13739 0.15410 0.15888 0.15979 0.16000 0.16000 0.16000 0.16001 0.16007 0.16020 0.16054 0.16086 0.21339 0.21872 0.21917 0.22126 0.22876 0.23003 0.23523 0.24941 0.24990 0.24997 0.25002 0.25024 0.25042 0.25348 0.25535 0.25746 0.27713 0.29753 0.30190 0.31099 0.31843 0.31862 0.31931 0.32121 0.32369 0.32571 0.32760 0.33115 0.33237 0.33378 0.33427 0.33628 0.33756 0.33793 0.33880 0.33890 0.33900 0.34002 0.34129 0.34422 0.35259 0.37021 0.37137 0.39613 0.42163 0.44290 0.45304 0.47374 0.47808 0.49236 0.51151 0.52297 0.58019 0.62675 0.83013 1.02105 RFO step: Lambda=-3.14336105D-07. 1 2 3 0.00174724 0.00000213 0.00000000 0.00000166 0.00000048 0.00000048 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 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 2.39094 2.61921 2.83330 2.36259 2.63147 2.81519 2.71278 2.57241 2.59177 2.62133 2.51003 2.57961 2.78183 1.93128 2.63975 2.54544 2.71928 2.91269 2.08287 2.08031 2.69417 2.80808 2.85492 2.08553 2.08481 2.08796 2.06939 2.90448 2.09131 2.09217 2.08484 2.08927 2.08894 2.89282 2.08139 2.08701 2.09026 2.08347 2.08418 2.03533 2.10814 2.12252 2.05247 2.02317 2.05454 2.16712 2.01814 2.09789 2.01920 2.08266 2.06227 2.13824 1.94769 1.85912 1.87074 1.92528 1.93390 1.92510 2.14635 2.11080 2.02598 2.10973 2.17356 1.99967 2.18046 2.05664 2.04558 1.93616 1.93350 1.91233 1.90488 1.88972 1.88603 2.06341 2.20932 2.01045 2.15043 2.05739 2.07536 2.18238 1.91860 2.18198 1.92663 1.90497 1.90652 1.93439 1.93272 1.85711 1.91974 1.94344 1.94321 1.88011 1.88107 1.89405 1.92489 1.80247 1.89386 1.96078 1.95044 1.92491 1.91229 1.93579 1.93276 1.89090 1.89604 1.89510 0.09781 -3.06588 1.46256 -2.72200 -0.67918 0.00263 3.13861 3.13300 -0.01421 1.59927 -2.58169 -0.52102 -1.53154 0.57069 2.63136 3.10903 -0.01083 -0.04344 3.11989 3.12829 -0.00744 -3.13643 0.00566 -0.00137 -3.13128 -0.02757 -3.13389 0.00716 -3.13487 3.13887 -0.00317 -3.12621 -0.99605 1.02788 0.02569 2.15586 -2.10340 -0.00125 3.14082 -0.00151 3.14125 0.02203 -3.13072 -3.12537 0.00507 -1.06853 1.04991 3.12917 -3.13154 -1.01310 1.06616 1.01473 3.13317 -1.07076 3.13039 -0.01238 -0.00029 3.14013 -3.08526 0.02126 0.03368 3.14020 -1.99778 1.12172 1.17632 -1.98736 -3.13968 -1.05677 1.05955 1.03077 3.11368 -1.05319 -1.02610 1.05680 -3.11006 3.03987 -1.15663 0.94871 1.03936 3.12605 -1.05181 -1.13510 0.95159 3.05693 0.00005 -0.00024 0.00002 -0.00017 0.00009 0.00001 -0.00014 -0.00005 0.00003 0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00004 0.00003 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2.83340 2.36239 2.63173 2.81523 2.71222 2.57227 2.59182 2.62149 2.51007 2.57956 2.78180 1.93125 2.63973 2.54534 2.71925 2.91273 2.08292 2.08030 2.69419 2.80801 2.85478 2.08554 2.08473 2.08790 2.06941 2.90450 2.09137 2.09223 2.08481 2.08922 2.08889 2.89281 2.08135 2.08698 2.09014 2.08345 2.08419 2.03556 2.10812 2.12247 2.05254 2.02324 2.05441 2.16691 2.01832 2.09792 2.01928 2.08276 2.06215 2.13826 1.94746 1.85941 1.87046 1.92523 1.93409 1.92517 2.14647 2.11071 2.02595 2.10978 2.17321 1.99996 2.18038 2.05671 2.04558 1.93621 1.93345 1.91238 1.90486 1.88965 1.88607 2.06340 2.20920 2.01058 2.15042 2.05732 2.07544 2.18246 1.91913 2.18137 1.92670 1.90500 1.90657 1.93432 1.93266 1.85707 1.91969 1.94350 1.94326 1.88008 1.88105 1.89403 1.92475 1.80217 1.89374 1.96101 1.95048 1.92518 1.91283 1.93548 1.93253 1.89098 1.89589 1.89517 0.09824 -3.06551 1.45942 -2.72512 -0.68219 0.00286 3.13892 3.13282 -0.01430 1.60204 -2.57892 -0.51816 -1.52837 0.57385 2.63461 3.10925 -0.01028 -0.04361 3.12003 3.12853 -0.00728 -3.13697 0.00556 -0.00159 -3.13161 -0.02680 -3.13281 0.00721 -3.13522 3.13914 -0.00329 -3.12588 -0.99573 1.02819 0.02579 2.15594 -2.10332 -0.00147 3.14104 -0.00102 3.14106 0.02192 -3.13072 -3.12538 0.00516 -1.06819 1.05022 3.12953 -3.13139 -1.01298 1.06633 1.01470 3.13311 -1.07077 3.13006 -0.01202 -0.00072 3.14038 -3.08586 0.02035 0.03276 3.13897 -1.99546 1.12399 1.17893 -1.98480 -3.13965 -1.05677 1.05960 1.03075 3.11363 -1.05318 -1.02600 1.05688 -3.10993 3.03749 -1.15875 0.94631 1.03730 3.12424 -1.05388 -1.13771 0.94924 3.05430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000031 0.007952 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.847943e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 10 10 11 12 13 14 14 14 16 18 18 18 19 19 19 20 20 20 21 21 21 12 17 20 17 9 10 12 9 15 11 13 15 18 28 15 16 11 14 22 23 16 13 17 24 25 26 27 19 29 30 31 32 33 21 34 35 36 37 38 1.2652 1.386 1.4993 1.2502 1.3925 1.4897 1.4355 1.3613 1.3715 1.3871 1.3283 1.3651 1.4721 1.022 1.3969 1.347 1.439 1.5413 1.1022 1.1009 1.4257 1.486 1.5108 1.1036 1.1032 1.1049 1.0951 1.537 1.1067 1.1071 1.1032 1.1056 1.1054 1.5308 1.1014 1.1044 1.1061 1.1025 1.1029 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 9 9 10 9 11 15 15 18 15 4 4 5 4 4 4 14 14 22 6 6 9 1 1 4 6 6 12 10 10 10 24 24 25 5 5 7 8 8 11 2 2 3 7 7 7 19 19 29 18 18 18 31 31 32 2 2 2 21 21 34 20 20 20 36 36 37 2 4 4 4 5 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 10 12 12 15 13 18 28 28 16 5 11 11 14 22 23 22 23 23 9 16 16 4 13 13 12 17 17 24 25 26 25 26 26 7 8 8 11 27 27 3 13 13 19 29 30 29 30 30 31 32 33 32 33 33 21 34 35 34 35 35 36 37 38 37 38 38 116.6159 120.7875 121.6115 117.5981 115.9192 117.7163 124.1667 115.6308 120.2 115.6917 119.3278 118.1592 122.5122 111.5942 106.5195 107.1856 110.3102 110.8045 110.3 122.977 120.9398 116.0801 120.8784 124.5361 114.5727 124.9313 117.8368 117.2029 110.9337 110.7812 109.5685 109.1416 108.2733 108.0617 118.2247 126.5849 115.1904 123.2106 117.88 118.9093 125.0411 109.9274 125.0183 110.3875 109.1467 109.2353 110.8325 110.7365 106.4045 109.9927 111.3507 111.3374 107.7225 107.7775 108.5213 110.2882 103.2737 108.5103 112.3445 111.7522 110.2891 109.5661 110.9127 110.7391 108.3407 108.6352 108.5812 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 20 20 17 17 17 10 10 12 12 9 9 9 12 12 12 9 9 10 10 15 15 9 9 13 13 11 11 18 18 28 28 15 15 15 28 28 28 16 16 15 15 4 4 5 5 4 4 4 22 22 22 23 23 23 6 6 9 9 1 1 4 4 6 6 12 12 7 7 7 29 29 29 30 30 30 2 2 2 34 34 34 35 35 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 17 17 20 20 20 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 15 15 11 11 13 13 15 15 15 15 18 18 18 18 18 18 15 15 16 16 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 3 13 21 34 35 5 11 5 11 14 22 23 14 22 23 1 13 1 13 4 11 7 8 9 16 12 17 5 8 5 8 19 29 30 19 29 30 5 7 11 27 6 16 6 16 24 25 26 24 25 26 24 25 26 8 27 8 27 6 17 6 17 2 3 2 3 31 32 33 31 32 33 31 32 33 36 37 38 36 37 38 36 37 5.6042 -175.6618 83.7987 -155.9592 -38.9141 0.1506 179.829 179.5075 -0.8141 91.6315 -147.9199 -29.8524 -87.7505 32.6982 150.7656 178.1344 -0.6202 -2.489 178.7563 179.2376 -0.4262 -179.704 0.3245 -0.0784 -179.4089 -1.5797 -179.5586 0.4104 -179.6149 179.844 -0.1813 -179.1188 -57.0692 58.8929 1.4721 123.5217 -120.5162 -0.0718 179.9559 -0.0866 179.9805 1.2622 -179.3771 -179.0703 0.2904 -61.2223 60.1552 179.2881 -179.4238 -58.0463 61.0867 58.1398 179.5173 -61.3498 179.3583 -0.7093 -0.0164 179.916 -176.7727 1.2179 1.9298 179.9204 -114.4646 64.2697 67.3983 -113.8674 -179.8902 -60.5484 60.7077 59.0589 178.4007 -60.3432 -58.7914 60.5504 -178.1935 174.1717 -66.2698 54.3569 59.5507 179.1092 -60.2641 -65.0362 54.5223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.1707999999998 AuxInfo=1/0/N:19,14,21,18,10,20,16,11,13,9,12,17,15,7,8,6,5,4,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,19.1,20.1/rA:38O1OO1NN2N2NN2C3CC3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s4;s6s9;s1s4;s6s12;s10;s5s7s8;s8s11;s2s3s13;s7;s18;s2;s20;s10;s10;s14;s14;s14;s16;s7;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.383073 0.000000 3.551145 2.274124 0.000000 2.289534 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13242 0.85923 0.97235 0.83138 1.23675 1.14717 1.03345 0.34806 0.26155 0.35940 1.13238 0.85929 0.95332 0.87345 1.06052 1.24227 1.13285 0.24463 0.46488 0.27419 1.13246 0.85919 0.97662 0.83763 1.22995 1.01971 1.15758 0.32987 0.36219 0.27568 1.15930 0.83085 0.82930 0.75655 0.97683 0.97038 1.10593 0.05108 0.11024 0.41798 1.15964 0.83040 0.87294 0.75406 0.93778 1.08777 0.93006 -0.01595 0.22012 0.32788 1.15974 0.83025 0.89039 0.74968 0.96922 1.15160 0.81378 -0.09998 0.17343 0.25642 1.15913 0.83117 0.82513 0.71298 0.96250 0.98190 1.16892 0.10585 0.12287 0.45005 1.15974 0.83036 0.88599 0.73132 1.02630 1.02787 0.87740 0.04999 0.15384 0.30156 1.17437 0.81401 0.77629 0.24098 0.87931 0.89096 0.79001 -0.06954 0.09669 0.18886 1.17433 0.81428 0.73555 0.63775 0.95008 0.76644 0.91028 0.14272 0.10046 0.09670 1.17419 0.81411 0.75389 0.35017 0.86533 0.91124 0.86674 0.00150 0.01145 0.23899 1.17446 0.81394 0.79096 0.21664 0.83097 0.92062 0.77504 0.11368 0.07739 0.15955 1.17428 0.81389 0.76402 0.45043 0.91155 0.88115 0.81224 -0.04796 0.14085 0.23836 1.17421 0.81437 0.72753 0.67247 0.93673 0.93257 0.85821 0.23766 0.22070 0.11231 1.17444 0.81432 0.78266 0.27100 0.87096 0.86567 0.78586 -0.00011 0.23734 0.19449 1.17445 0.81399 0.77224 0.55519 0.88416 0.96985 0.72028 0.10782 0.17300 0.19114 1.17449 0.81375 0.80273 0.25404 0.92229 0.74846 0.82460 0.09190 0.15950 0.05098 1.17433 0.81433 0.73486 0.60723 0.86939 0.79642 0.95738 0.04867 0.07993 0.21334 1.17419 0.81435 0.72291 0.69548 0.86840 0.93200 0.93232 0.12050 0.25056 0.21819 1.17442 0.81421 0.75402 0.58916 0.67510 0.93801 0.97430 0.04165 0.10775 0.18304 1.17419 0.81440 0.72781 0.67087 0.91761 0.87432 0.94594 0.19412 0.12369 0.23768 0.50235 0.24663 0.50574 0.25500 0.51156 0.24615 0.51128 0.24518 0.51186 0.26345 0.50821 0.22460 0.48826 0.17499 0.50763 0.25991 0.50785 0.25975 0.50991 0.25351 0.51195 0.25946 0.51186 0.25912 0.51504 0.26572 0.51180 0.25965 0.51111 0.26968 0.50835 0.23212 0.50880 0.25307 5.5759 -1.1284 2.2769 6.1277 -92.3031 -124.5795 -125.9986 -7.0512 -9.1964 0.8201 21.9906 -10.2858 -11.7049 -7.0512 -9.1964 0.8201 79.5690 -19.3607 -29.9105 4.2245 11.8320 41.2648 0.8316 -8.8657 -8.6689 -8.4811 -7127.8726 -1588.4366 -499.8054 -29.0419 -123.0351 -61.8544 154.5401 109.3121 174.3778 -1742.3151 -1585.5779 -351.2500 95.2930 48.8157 11.2850 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 0 274.1707999999998 AuxInfo=1/0/N:19,14,21,18,10,20,16,11,13,9,12,17,15,7,8,6,5,4,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,19.1,20.1/rA:38O1OO1NN2N2NN2C3CC3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s4;s6s9;s1s4;s6s12;s10;s5s7s8;s8s11;s2s3s13;s7;s18;s2;s20;s10;s10;s14;s14;s14;s16;s7;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.082868 0.000000 3.780105 2.339663 0.000000 2.350722 4.336203 4.744589 0.000000 4.727268 6.268398 6.459996 2.376771 0.000000 3.650019 3.335081 3.081758 2.852006 3.728607 0.000000 7.073371 8.372210 8.425092 4.724004 2.348464 5.485571 0.000000 6.314044 6.867305 6.690700 4.193203 2.473071 3.693538 2.331945 0.000000 3.616992 4.946225 5.119882 1.392514 1.361258 2.483500 3.565643 2.800972 0.000000 2.785387 5.388979 5.966102 1.489733 2.823327 4.341453 5.005165 5.134188 2.506404 0.000000 4.089190 4.503534 4.393391 2.429204 2.455472 1.387147 4.098837 2.439395 1.438979 3.811412 0.000000 1.265229 3.034727 3.513345 1.435543 3.702768 2.496533 6.013167 5.079137 2.468901 2.502308 2.824482 0.000000 2.437348 2.372937 2.452181 2.458261 4.149334 1.328252 6.235867 4.763369 2.788324 3.829387 2.324281 1.485973 0.000000 3.420506 5.684033 6.785484 2.507013 3.504143 5.107943 5.457405 5.769707 3.354719 1.541328 4.597305 3.307374 4.577048 0.000000 5.915914 7.048329 7.071692 3.602060 1.371504 4.121246 1.365072 1.396896 2.316498 4.194453 2.734258 4.785140 4.892815 4.786929 0.000000 5.513386 5.686525 5.418866 3.702064 2.800550 2.447518 3.544167 1.346987 2.430452 4.936743 1.425696 4.248859 3.640010 5.647847 2.323176 0.000000 2.909657 1.386027 1.250228 3.835480 5.660064 2.433247 7.721054 6.109597 4.298978 5.059474 3.708086 2.557935 1.510759 5.709688 6.367738 4.880583 0.000000 7.354813 9.071658 9.267011 5.056730 2.840453 6.458120 1.472083 3.731532 4.201059 4.893761 5.095292 6.464295 6.987691 5.200431 2.507495 4.827347 8.498340 0.000000 8.889141 10.563079 10.731157 6.593445 4.347686 7.867638 2.470985 4.773694 5.701200 6.384297 6.485995 7.998441 8.477544 6.597791 3.781707 6.014933 9.985821 1.536985 0.000000 4.190643 1.499316 2.795938 5.768477 7.759569 4.685281 9.861496 8.289286 6.429514 6.732020 5.935765 4.404548 3.772168 6.984209 8.530113 7.062167 2.455814 10.568109 12.061685 0.000000 4.082594 2.486566 3.368442 6.111141 8.327096 5.578949 10.560836 9.180791 7.016464 6.831097 6.753745 4.693524 4.446960 7.128053 9.255766 8.007536 3.200139 11.119410 12.646043 1.530815 0.000000 2.382442 5.350367 5.817710 2.089963 3.793893 4.762911 5.977416 6.020768 3.319586 1.102209 4.476948 2.562112 4.008707 2.184013 5.148987 5.704429 5.015836 5.831701 7.298878 6.556850 6.416347 0.000000 3.769306 6.328591 6.674395 2.097690 2.415754 4.798380 4.324652 4.840869 2.596994 1.100853 4.005086 3.348179 4.523776 2.189268 3.724678 4.902577 5.855677 4.041927 5.495174 7.704192 7.833285 1.807944 0.000000 4.169585 6.021905 7.168523 2.788594 3.087682 5.086828 4.776985 5.204226 3.189220 2.192985 4.389122 3.775096 4.811577 1.103617 4.205614 5.233608 6.051633 4.550819 5.896372 7.390450 7.734405 3.104188 2.532768 0.000000 2.978677 4.987135 6.376689 2.777776 4.244489 5.047925 6.302521 6.306933 3.793066 2.190763 4.816049 3.097836 4.327989 1.103231 5.497211 5.982577 5.242673 6.186132 7.596357 6.189756 6.301165 2.522822 3.105730 1.798212 0.000000 4.159770 6.627756 7.720689 3.454915 4.249998 6.167529 5.993865 6.624454 4.302059 2.176531 5.617939 4.246133 5.596483 1.104899 5.515953 6.623056 6.679943 5.473761 6.758306 7.855902 7.851715 2.524691 2.533089 1.789818 1.787114 0.000000 6.150783 5.822781 5.368326 4.596943 3.895624 2.678291 4.424014 2.095971 3.429798 5.921210 2.177449 4.902323 3.997501 6.621471 3.321603 1.095075 4.989463 5.789256 6.869023 7.079998 8.147347 6.627041 5.951884 6.216300 6.857052 7.630758 0.000000 7.928287 8.999536 8.957671 5.594650 3.250713 5.974529 1.021989 2.426030 4.343653 5.988237 4.615455 6.812532 6.869841 6.433750 2.028504 3.765364 8.314391 2.173714 2.582641 10.471022 11.258244 6.954827 5.329160 5.710206 7.240755 6.993278 4.454437 0.000000 6.994799 8.737232 9.205031 4.773844 2.788594 6.423404 2.111969 4.093249 4.088016 4.460484 5.117707 6.183545 6.824570 4.465566 2.802430 5.043051 8.321429 1.106674 2.190179 10.227474 10.761179 5.454564 3.724326 3.712236 5.438854 4.687562 6.049134 2.900267 0.000000 7.012274 9.006230 9.053745 4.800175 2.818908 6.446451 2.113440 4.097552 4.113736 4.489938 5.136077 6.210452 6.855319 5.028856 2.815390 5.052661 8.351553 1.107131 2.189308 10.482647 10.903482 5.296724 3.500516 4.597567 6.068175 5.214465 6.055035 2.887443 1.772715 0.000000 9.271132 11.163065 11.410916 7.059870 4.978034 8.633558 3.424981 5.756295 6.336466 6.622658 7.272150 8.491464 9.123305 6.738649 4.647629 6.942620 10.633049 2.176922 1.103249 12.656044 13.147264 7.476262 5.688765 6.093728 7.780450 6.718159 7.848899 3.666386 2.523441 2.520518 0.000000 9.379460 11.023149 10.967515 7.073567 4.792313 8.141937 2.753366 4.883381 6.103835 6.964779 6.762952 8.446944 8.833550 7.370764 4.067634 6.162930 10.327228 2.195903 1.105592 12.513473 13.104157 7.823063 6.027074 6.739196 8.373780 7.569272 6.935465 2.604426 3.114912 2.553414 1.783840 0.000000 9.367042 10.803477 11.096289 7.056453 4.775590 8.125721 2.754338 4.882678 6.087824 6.945690 6.751063 8.428100 8.811205 6.993621 4.060727 6.157777 10.304453 2.195603 1.105417 12.299597 12.985925 7.932067 6.161226 6.161789 7.923961 7.211092 6.933393 2.621874 2.553022 3.114146 1.784325 1.794637 0.000000 4.799503 2.054122 3.780741 6.269405 8.176242 5.232679 10.223558 8.677290 6.894897 7.185720 6.414919 4.994691 4.410330 7.215896 8.920876 7.484127 3.277627 10.921836 12.390162 1.101426 2.199668 7.096484 8.191834 7.538125 6.336955 8.080763 7.487772 10.818458 10.499144 10.926266 12.979097 12.908089 12.545848 0.000000 4.895798 2.125797 2.483934 6.297439 8.152698 4.760552 10.156218 8.402060 6.802270 7.394297 6.106937 4.949509 4.048587 7.786090 8.799919 7.108231 2.591920 10.977073 12.450004 1.104396 2.194574 7.243133 8.297157 8.145849 7.071912 8.702057 6.970584 10.690555 10.728926 10.895376 13.110140 12.823992 12.683141 1.810091 0.000000 5.161675 3.441229 4.192048 7.215624 9.425188 6.587169 11.647261 10.219716 8.111035 7.911435 7.802180 5.799461 5.506796 8.157759 10.336149 9.019864 4.187032 12.218698 13.743591 2.168183 1.106119 7.467449 8.921886 8.767607 7.288908 8.847378 9.096067 12.330384 11.849651 12.009272 14.245903 14.204181 14.069245 2.535791 2.564096 0.000000 3.868155 2.801235 2.904368 5.918421 8.145690 5.407562 10.384870 9.011062 6.831586 6.644441 6.576714 4.492895 4.262468 7.166431 9.079030 7.840275 3.021800 10.941102 12.471716 2.182619 1.102522 6.135075 7.576474 7.836889 6.457851 7.872065 7.991357 11.085203 10.671503 10.634398 12.972418 12.856948 12.889421 3.112339 2.516438 1.790681 0.000000 3.649502 2.703828 4.022977 5.803754 8.090822 5.766230 10.376454 9.202458 6.846253 6.322478 6.796040 4.456631 4.537548 6.461833 9.123164 8.120644 3.570423 10.806986 12.334350 2.180714 1.102902 5.867518 7.371727 7.128399 5.566999 7.098341 8.392416 11.137504 10.363411 10.582709 12.760272 12.862186 12.681236 2.556440 3.107474 1.794306 1.790778 0.000000 0.7210256 0.1456647 0.1261255 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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10785 LenP2D= 33936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.94D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1003.32440367109 -1003.39063388387 -0.066230212778 -1003.45068668432 -0.060052800452 -1002.71981876821 0.730867916110 -1003.72385304037 -1.004034272159 -1003.73427281862 -0.010419778254 -1003.75757819890 -0.023305380278 -1003.75954717006 -0.001968971164 -1003.75986102027 -0.000313850209 -1003.75988755270 -0.000026532424 -1003.75997170643 -0.000084153731 -1003.75997265010 -0.000000943678 -1003.75997181456 0.000000835548 -1003.75997400317 -0.000002188609 -1003.75997409767 -0.000000094507 -1003.75997410414 -0.000000006465 -1003.75997410432 -0.000000000179 -1003.75997410435 -0.000000000033 -1003.75997410441 -0.000000000055 -1003.75997410 19 9.996738797339e+02 -5.669220262233e+03 2.002623277578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. 2.19372857e+00 -4.43942939e-01 8.95799947e-01 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 8 8 8 7 7 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 -0.055332584 -0.058924385 0.006181768 0.012849500 0.000021947 0.013696689 -0.034907581 0.002443456 -0.062488726 0.008640414 0.005082329 -0.000587606 0.003838125 0.004839037 -0.000543696 0.009392281 0.012828353 -0.002242828 0.000338766 -0.016947961 0.002365456 0.025809814 -0.007803716 0.001699170 0.007268435 0.005131173 -0.001931028 -0.001840227 -0.003604188 -0.014346574 0.003933344 0.004031889 -0.000185693 0.052233160 0.050773162 -0.006044807 -0.008933053 -0.016169000 -0.001165356 0.000930296 0.000550459 0.008643214 -0.018845853 0.010471855 -0.001692594 -0.011777282 -0.006094037 0.000724914 0.033346093 -0.003791350 0.045841656 -0.010916562 0.000497013 -0.000461180 0.007274193 -0.002628757 0.000674643 -0.002478335 0.007581802 0.009189714 -0.004417166 -0.010085242 -0.005305904 0.003648145 0.008805421 0.003319731 -0.005742108 0.004793644 0.004100467 0.003154183 0.002818461 -0.000535016 -0.004447194 0.000085109 0.000337603 0.001881356 -0.005398631 -0.000689054 0.000416485 -0.005097480 0.000683894 -0.004235106 0.002836402 -0.000559749 0.001736513 0.003243283 -0.005426308 0.001335796 0.004148188 0.004525678 0.000400605 -0.003243520 0.000382737 0.000029408 0.002160913 -0.005083002 -0.000490346 0.003298699 0.004347140 -0.007278961 0.000167815 -0.002756300 -0.002778005 0.000019523 0.000550517 -0.005906248 0.002142282 0.002253097 -0.000130524 0.001395151 -0.001544291 0.002000224 -0.000379100 0.004071625 0.062488726 0.014663521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1003.77410184306 -1003.77430355675 -0.000201713684 -1003.77430270147 0.000000855272 -1003.77430476036 -0.000002058883 -1003.77433182121 -0.000027060851 -1003.77433243509 -0.000000613884 -1003.77432979474 0.000002640348 -1003.77433366763 -0.000003872891 -1003.77433380098 -0.000000133342 -1003.77433380330 -0.000000002322 -1003.77433380352 -0.000000000217 -1003.77433380352 -0.000000000007 -1003.77433380356 -0.000000000042 -1003.77433380 13 9.992196912889e+02 -5.655423547810e+03 1.995991683772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802377 -18.760745 -18.753662 -14.076927 -14.045927 -14.035210 -14.019892 -14.019602 -10.030703 -10.024177 -10.022787 -10.013005 -9.970350 -9.965424 -9.960965 -9.953293 -9.951648 -9.943172 -9.912739 -9.895369 -9.885549 -1.005928 -0.974757 -0.948366 -0.929151 -0.911248 -0.880495 -0.860891 -0.829419 -0.738495 -0.710018 -0.707911 -0.692177 -0.643950 -0.637463 -0.617919 -0.597562 -0.581008 -0.560402 -0.554210 -0.520949 -0.511625 -0.488886 -0.475374 -0.450775 -0.447234 -0.441688 -0.435015 -0.426929 -0.415740 -0.406230 -0.395310 -0.391974 -0.390775 -0.386517 -0.372484 -0.365152 -0.359780 -0.350466 -0.349577 -0.345595 -0.340124 -0.334084 -0.328185 -0.321958 -0.318167 -0.313115 -0.290032 -0.285594 -0.282044 -0.262607 -0.250768 -0.237386 -0.231593 -0.220871 -0.208715 -0.205814 -0.114535 -0.078231 -0.052039 -0.043400 0.014230 0.056489 0.063328 0.072424 0.074593 0.088874 0.094717 0.098939 0.100859 0.102267 0.106172 0.112167 0.119975 0.135631 0.140831 0.149046 0.150067 0.153512 0.154311 0.158832 0.166565 0.167669 0.172603 0.177116 0.178223 0.186805 0.194236 0.194872 0.196784 0.203326 0.215368 0.218476 0.227384 0.232273 0.243889 0.245792 0.251808 0.254616 0.258607 0.261125 0.267114 0.274626 0.275748 0.280243 0.284249 0.286150 0.290334 0.297163 0.304265 0.310948 0.312698 0.318475 0.325627 0.337757 0.346242 0.348107 0.354789 0.369126 0.377143 0.385081 0.388067 0.396761 0.403632 0.412794 0.419015 0.434685 0.441049 0.449409 0.458431 0.461824 0.478744 0.485973 0.499656 0.508465 0.513642 0.531622 0.537563 0.553073 0.559854 0.569902 0.572759 0.596070 0.629627 0.638312 0.651236 0.659481 0.663750 0.678848 0.684045 0.711881 0.726738 0.733477 0.770721 0.780603 0.794641 0.809220 0.812661 0.827523 0.833158 0.849439 0.859819 0.862479 0.878177 0.892966 0.908345 0.930902 0.938599 0.952253 0.958902 0.960138 0.976869 1.004834 1.020816 1.030225 1.043835 1.049052 1.060619 1.070983 1.079080 1.084645 1.092446 1.099479 1.102967 1.114188 1.135315 1.140453 1.152590 1.167189 1.192304 1.235324 1.249789 1.271940 1.300961 1.316120 1.374570 1.446646 1.479788 1.507544 1.560242 1.673796 1.701400 1.744504 22.310137 22.378711 22.437735 22.491536 22.509297 22.519516 22.543094 22.573664 22.604609 22.619075 22.622938 22.625295 22.677136 31.457936 31.488558 31.518640 31.535915 31.561142 41.504921 41.532879 41.563454 29.115718 29.117016 29.117032 22.044401 22.045065 22.045200 22.044824 22.045985 15.955495 15.957202 15.956243 15.954391 15.952576 15.953943 15.952525 15.959464 15.959717 15.958401 15.956836 15.957090 15.956825 2.475207 2.245794 1.975832 2.807309 2.078130 2.037089 1.917631 2.144604 1.746837 1.589428 1.512065 1.615109 1.735726 1.816047 1.554247 1.608552 1.568949 1.553797 1.644500 1.530892 1.581757 1.698276 1.673841 1.263879 1.684044 1.207680 1.239410 1.381321 1.549713 1.320443 1.380071 1.360099 1.462200 1.804713 2.147777 1.454888 1.308214 1.205836 1.326572 1.350692 1.199775 1.412392 1.348869 1.309373 1.409886 1.281768 1.810412 1.955526 1.508352 2.066882 2.314002 1.947873 2.391536 2.118648 1.976054 1.993375 1.961688 1.901010 1.995150 2.265797 2.262146 1.376726 2.240615 1.314267 1.261912 1.806916 1.562295 1.419517 1.439139 1.436922 1.526567 1.232654 1.625947 1.129108 1.391374 1.108669 2.132769 1.419897 1.698472 1.249406 1.255813 1.162642 1.571833 1.387129 1.195211 1.588978 1.537591 1.395294 1.661626 1.429371 1.292823 1.950515 1.727204 1.587561 1.582472 1.275373 1.362594 1.322050 1.502274 1.804318 1.617869 1.758009 1.793296 1.693151 1.443492 1.756875 1.907510 1.725325 1.880825 1.475723 1.683904 2.285471 2.072140 1.872039 2.025963 2.082335 1.507246 1.430355 2.300880 1.987777 2.246781 2.173329 2.015284 2.354966 2.487896 2.101918 2.567121 2.330576 2.540831 2.284658 2.252059 2.704760 2.611634 2.239790 2.285639 2.009473 2.471180 2.178238 2.976658 2.302709 3.179340 2.130127 2.210049 2.115974 1.986128 2.239968 2.321521 2.260041 2.212797 2.629183 2.375972 2.327647 2.474763 2.498507 2.548834 2.688143 2.529796 2.573003 2.718119 2.776347 2.954397 2.834567 2.906532 2.753225 2.901453 2.775606 2.624097 2.866354 2.733133 2.793631 2.857470 2.854388 2.832688 2.836791 2.726362 2.525832 2.686970 2.601592 2.567317 2.598222 2.597910 2.622843 2.610234 2.660569 2.746049 2.710870 2.711059 2.776610 2.930447 3.005857 3.076618 2.954080 2.791824 3.137481 3.533784 3.921748 4.005485 3.906185 4.232892 5.136197 5.094031 5.277886 57.408043 57.418271 57.401255 57.406651 57.407498 57.408062 57.400868 57.403484 57.380696 57.381806 57.381394 57.384014 57.392266 80.070902 80.070785 80.072073 80.068208 80.070530 105.849910 105.843536 105.841517 9.992196912889D+02 PT5606.600S Thu Jan 4 00:05:45 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N 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 -0.181764 -0.237772 -0.180891 -0.208447 -0.104708 0.105482 -0.320507 -0.044369 0.218059 -0.328572 0.012382 0.126761 -0.138805 -0.686744 0.003357 -0.362115 0.157261 -0.295878 -0.728896 -0.251653 -0.680631 0.251023 0.239267 0.242292 0.243533 0.224684 0.267184 0.336747 0.232466 0.232409 0.236582 0.228592 0.229019 0.219236 0.228552 0.219212 0.259530 0.238124 0.00000 -14.03521 -14.01989 -14.01960 -10.03070 -10.02418 -10.02279 -10.01301 -9.97035 -9.96542 -9.96097 -9.95329 -9.95165 -9.94317 -9.91274 -9.89537 -9.88555 -1.00593 -0.97476 -0.94837 -0.92915 -0.91125 -0.88050 -0.86089 -0.82942 -0.73850 -0.71002 -0.70791 -0.69218 -0.64395 -0.63746 -0.61792 -0.59756 -0.58101 -0.56040 -0.55421 -0.52095 -0.51163 -0.48889 -0.47537 -0.45077 -0.44723 -0.44169 -0.43501 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0.68404 0.71188 0.72674 0.73348 0.77072 0.78060 0.79464 0.80922 0.81266 0.82752 0.83316 0.84944 0.85982 0.86248 0.87818 0.89297 0.90835 0.93090 0.93860 0.95225 0.95890 0.96014 0.97687 1.00483 1.02082 1.03023 1.04384 1.04905 1.06062 1.07098 1.07908 1.08464 1.09245 1.09948 1.10297 1.11419 1.13531 1.14045 1.15259 1.16719 1.19230 1.23532 1.24979 1.27194 1.30096 1.31612 1.37457 1.44665 1.47979 1.50754 1.56024 1.67380 1.70140 1.74450 22.31014 22.37871 22.43773 22.49154 22.50930 22.51952 22.54309 22.57366 22.60461 22.61907 22.62294 22.62530 22.67714 31.45794 31.48856 31.51864 31.53592 31.56114 41.50492 41.53288 41.56345 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80238 -18.76074 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13253 0.85914 0.97585 0.85839 1.20227 1.14007 1.02987 0.35060 0.29849 0.37448 1.13244 0.85925 0.95546 0.89234 1.03985 1.24601 1.12234 0.24482 0.46295 0.29050 1.13256 0.85912 0.97966 0.86073 1.23715 1.01261 1.11843 0.36639 0.35652 0.29166 1.15927 0.83087 0.82917 0.74703 0.97817 0.98169 1.10347 0.03851 0.10978 0.41057 1.15962 0.83040 0.87385 0.74346 0.93889 1.09428 0.93469 -0.03311 0.23560 0.31931 1.15979 0.83021 0.89213 0.76587 0.95692 1.14382 0.81260 -0.08949 0.19191 0.25366 1.15912 0.83116 0.82561 0.70819 0.96459 0.98844 1.16595 0.10896 0.12306 0.44388 1.15976 0.83033 0.88818 0.73962 1.02606 1.01809 0.88277 0.07292 0.13318 0.29898 1.17435 0.81399 0.77748 0.23116 0.88220 0.89340 0.79234 -0.07799 0.11054 0.18673 1.17431 0.81425 0.73748 0.63660 0.96382 0.76223 0.91040 0.14525 0.09018 0.09973 1.17420 0.81411 0.75534 0.34095 0.86867 0.90980 0.86488 -0.00826 0.02550 0.23278 1.17450 0.81399 0.78878 0.23729 0.82438 0.90783 0.76832 0.10406 0.07311 0.16936 1.17433 0.81392 0.76479 0.45649 0.90391 0.87580 0.80508 -0.05174 0.13728 0.23744 1.17424 0.81438 0.72676 0.68129 0.93673 0.92503 0.84957 0.23671 0.21472 0.11447 1.17441 0.81430 0.78412 0.25528 0.87464 0.87460 0.79099 0.00595 0.23168 0.19398 1.17445 0.81399 0.77242 0.55424 0.87960 0.97146 0.72122 0.10780 0.17261 0.19258 1.17459 0.81380 0.80169 0.27980 0.90157 0.74322 0.80563 0.09041 0.16480 0.04678 1.17431 0.81433 0.73528 0.60400 0.87051 0.80352 0.96044 0.05303 0.08338 0.21075 1.17422 0.81436 0.72234 0.70179 0.85943 0.92924 0.92810 0.12034 0.24715 0.21698 1.17446 0.81420 0.75243 0.60603 0.65387 0.94135 0.97551 0.04681 0.11293 0.17803 1.17422 0.81441 0.72834 0.67433 0.90886 0.87344 0.93745 0.18074 0.12987 0.23409 0.50840 0.23855 0.51027 0.24480 0.50976 0.25818 0.50872 0.24231 0.50877 0.26984 0.51115 0.21727 0.48851 0.17439 0.51185 0.25277 0.51195 0.25401 0.50854 0.25755 0.50912 0.26594 0.50909 0.26519 0.51607 0.26149 0.51045 0.25472 0.50709 0.28226 0.50836 0.24037 0.50757 0.25370 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 O O O N N 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 -0.221676 -0.245948 -0.214810 -0.188539 -0.096994 0.082574 -0.318979 -0.049891 0.215794 -0.334257 0.022025 0.138378 -0.117307 -0.673899 0.000046 -0.360367 0.177722 -0.309560 -0.713946 -0.255604 -0.655751 0.253053 0.244930 0.232067 0.248968 0.221397 0.271580 0.337093 0.235379 0.234037 0.233911 0.224942 0.225718 0.222440 0.234831 0.210647 0.251269 0.238728 0.00000 2.24575221e+00 -6.63094278e-01 8.44633849e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7081 -1.6854 2.1468 6.3271 -91.7946 -126.2853 -125.7707 -4.3825 -9.2018 2.6633 22.8222 -11.6684 -11.1539 -4.3825 -9.2018 2.6633 52.8140 -37.1939 -37.7194 7.9026 -10.8302 36.4494 -3.5066 -15.4233 -8.1052 -14.7761 -7178.7495 -1573.7158 -517.2141 -18.7126 -85.4397 -55.7757 204.0124 174.3559 223.5750 -1797.5999 -1594.5200 -356.3666 132.0798 60.5894 14.1569 0 -1003.7743338 7.214E-9 5.543E-5 16.9677827,-8.6751664,-8.2926162,-3.2582452,-6.8413079,1.9800827 C01 [X(C13H17N5O3)] 2.2457522 -0.6630943 0.8446338 @ -0.000049659 -0.000030820 -0.000018500 0.000081205 0.000097899 -0.000227087 0.000131808 -0.000032493 0.000116074 -0.000207801 -0.000044591 -0.000003921 -0.000074390 0.000004188 0.000004078 -0.000037506 0.000040797 0.000022788 -0.000013583 0.000041081 0.000001675 -0.000073206 -0.000005786 0.000022099 0.000128887 0.000051421 -0.000011461 0.000003723 -0.000027243 0.000001953 0.000040308 -0.000059043 0.000002420 0.000239300 0.000062482 0.000066409 -0.000085630 -0.000001557 -0.000083012 -0.000033633 -0.000002761 0.000003750 0.000069050 -0.000001342 -0.000036434 0.000040952 -0.000001421 -0.000020886 -0.000155332 -0.000091417 0.000148518 -0.000007757 0.000019616 0.000002655 -0.000002491 0.000008390 0.000003873 -0.000065564 -0.000007532 0.000008618 -0.000045210 0.000030292 -0.000000053 0.000002406 -0.000023107 -0.000002966 0.000002204 0.000019442 -0.000006443 -0.000001536 -0.000001985 0.000009851 0.000016880 0.000003106 -0.000007636 -0.000000243 0.000019119 0.000006238 0.000006439 0.000009657 -0.000000035 0.000006372 -0.000015367 0.000006647 -0.000002647 -0.000009089 0.000017127 -0.000000653 -0.000013415 -0.000006229 -0.000002351 0.000006887 0.000003697 0.000002993 -0.000005877 0.000018590 0.000002229 -0.000009314 -0.000007292 0.000020437 -0.000009142 -0.000005194 0.000024121 -0.000008680 -0.000016490 0.000029536 -0.000037776 -0.000003490 0.000002306 0.000018986 -0.000003766 0.000008037 0.000006396 -0.000006166 274.1707999999998 AuxInfo=1/0/N:19,14,21,18,10,20,16,11,13,9,12,17,15,7,8,6,5,4,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,19.1,20.1/rA:38O1OO1NN2N2NN2C3CC3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s4;s6s9;s1s4;s6s12;s10;s5s7s8;s8s11;s2s3s13;s7;s18;s2;s20;s10;s10;s14;s14;s14;s16;s7;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000230941 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H17N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1707999999998 0 1 AuxInfo=1/0/N:19,14,21,18,10,20,16,11,13,9,12,17,15,7,8,6,5,4,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,19.1,20.1/rA:38O1OO1NN2N2NN2C3CC3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s4;s6s9;s1s4;s6s12;s10;s5s7s8;s8s11;s2s3s13;s7;s18;s2;s20;s10;s10;s14;s14;s14;s16;s7;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8661.inp" -scrdir="/scratch/" chk=000230941-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230941 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 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 (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| 0.000245 0.000066 0.085610 0.027621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.691817e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1656.4378519532 244 572 244 77 77 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 38 38 38 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 0 274.1707999999998 AuxInfo=1/0/N:19,14,21,18,10,20,16,11,13,9,12,17,15,7,8,6,5,4,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,19.1,20.1/rA:38O1OO1NN2N2NN2C3CC3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s4;s6s9;s1s4;s6s12;s10;s5s7s8;s8s11;s2s3s13;s7;s18;s2;s20;s10;s10;s14;s14;s14;s16;s7;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.082868 0.000000 3.780104 2.339662 0.000000 2.350722 4.336203 4.744588 0.000000 4.727268 6.268398 6.459996 2.376771 0.000000 3.650018 3.335081 3.081759 2.852006 3.728606 0.000000 7.073371 8.372211 8.425092 4.724005 2.348465 5.485571 0.000000 6.314044 6.867304 6.690700 4.193203 2.473072 3.693537 2.331946 0.000000 3.616991 4.946225 5.119882 1.392514 1.361258 2.483500 3.565643 2.800972 0.000000 2.785387 5.388979 5.966101 1.489733 2.823327 4.341453 5.005165 5.134188 2.506404 0.000000 4.089190 4.503535 4.393391 2.429204 2.455471 1.387146 4.098837 2.439395 1.438979 3.811412 0.000000 1.265229 3.034728 3.513345 1.435542 3.702768 2.496534 6.013167 5.079137 2.468900 2.502307 2.824482 0.000000 2.437348 2.372937 2.452181 2.458260 4.149334 1.328252 6.235868 4.763369 2.788324 3.829386 2.324281 1.485973 0.000000 3.420506 5.684033 6.785483 2.507014 3.504143 5.107942 5.457405 5.769707 3.354719 1.541328 4.597305 3.307373 4.577047 0.000000 5.915914 7.048329 7.071692 3.602060 1.371503 4.121245 1.365072 1.396897 2.316498 4.194452 2.734258 4.785140 4.892814 4.786929 0.000000 5.513386 5.686525 5.418866 3.702064 2.800551 2.447518 3.544168 1.346986 2.430453 4.936743 1.425695 4.248859 3.640010 5.647847 2.323177 0.000000 2.909656 1.386027 1.250228 3.835479 5.660064 2.433247 7.721054 6.109597 4.298977 5.059473 3.708086 2.557935 1.510759 5.709687 6.367737 4.880583 0.000000 7.354813 9.071658 9.267011 5.056730 2.840454 6.458119 1.472083 3.731533 4.201059 4.893761 5.095292 6.464295 6.987691 5.200431 2.507495 4.827347 8.498340 0.000000 8.889141 10.563080 10.731157 6.593446 4.347687 7.867638 2.470984 4.773694 5.701200 6.384298 6.485995 7.998441 8.477544 6.597792 3.781707 6.014933 9.985821 1.536985 0.000000 4.190643 1.499316 2.795938 5.768477 7.759569 4.685281 9.861496 8.289285 6.429514 6.732020 5.935765 4.404549 3.772168 6.984209 8.530112 7.062167 2.455814 10.568109 12.061685 0.000000 4.082595 2.486566 3.368442 6.111141 8.327096 5.578950 10.560836 9.180791 7.016464 6.831096 6.753746 4.693525 4.446961 7.128053 9.255766 8.007536 3.200140 11.119410 12.646044 1.530815 0.000000 2.382442 5.350367 5.817710 2.089963 3.793893 4.762911 5.977416 6.020768 3.319586 1.102208 4.476948 2.562111 4.008706 2.184013 5.148987 5.704429 5.015836 5.831701 7.298878 6.556850 6.416347 0.000000 3.769306 6.328591 6.674395 2.097690 2.415753 4.798379 4.324652 4.840870 2.596994 1.100853 4.005085 3.348178 4.523775 2.189268 3.724677 4.902577 5.855677 4.041927 5.495174 7.704192 7.833286 1.807944 0.000000 4.169586 6.021906 7.168524 2.788595 3.087682 5.086828 4.776985 5.204226 3.189221 2.192985 4.389122 3.775096 4.811577 1.103617 4.205613 5.233608 6.051633 4.550819 5.896371 7.390450 7.734406 3.104188 2.532768 0.000000 2.978678 4.987135 6.376689 2.777776 4.244488 5.047925 6.302520 6.306932 3.793065 2.190763 4.816049 3.097835 4.327988 1.103230 5.497209 5.982577 5.242673 6.186131 7.596356 6.189756 6.301165 2.522821 3.105729 1.798211 0.000000 4.159770 6.627756 7.720688 3.454916 4.249997 6.167529 5.993864 6.624454 4.302059 2.176531 5.617938 4.246132 5.596482 1.104899 5.515953 6.623056 6.679942 5.473761 6.758305 7.855902 7.851715 2.524691 2.533089 1.789818 1.787114 0.000000 6.150783 5.822781 5.368326 4.596943 3.895624 2.678291 4.424015 2.095970 3.429798 5.921210 2.177449 4.902323 3.997501 6.621471 3.321603 1.095074 4.989463 5.789256 6.869023 7.079998 8.147348 6.627041 5.951884 6.216300 6.857052 7.630758 0.000000 7.928287 8.999537 8.957671 5.594650 3.250714 5.974529 1.021990 2.426031 4.343653 5.988237 4.615455 6.812532 6.869841 6.433751 2.028505 3.765365 8.314391 2.173714 2.582641 10.471023 11.258245 6.954827 5.329160 5.710206 7.240754 6.993278 4.454437 0.000000 6.994800 8.737233 9.205031 4.773844 2.788595 6.423404 2.111969 4.093250 4.088016 4.460484 5.117706 6.183545 6.824569 4.465567 2.802430 5.043052 8.321428 1.106674 2.190179 10.227474 10.761180 5.454564 3.724326 3.712236 5.438853 4.687562 6.049134 2.900267 0.000000 7.012274 9.006230 9.053745 4.800175 2.818909 6.446451 2.113440 4.097553 4.113736 4.489939 5.136077 6.210452 6.855319 5.028857 2.815391 5.052662 8.351553 1.107131 2.189308 10.482648 10.903483 5.296724 3.500516 4.597567 6.068174 5.214465 6.055035 2.887443 1.772715 0.000000 9.271132 11.163065 11.410915 7.059870 4.978034 8.633558 3.424980 5.756295 6.336466 6.622658 7.272149 8.491463 9.123304 6.738649 4.647629 6.942620 10.633048 2.176921 1.103248 12.656043 13.147264 7.476262 5.688765 6.093728 7.780449 6.718158 7.848898 3.666386 2.523440 2.520517 0.000000 9.379460 11.023149 10.967515 7.073567 4.792312 8.141936 2.753365 4.883382 6.103835 6.964779 6.762952 8.446943 8.833550 7.370764 4.067634 6.162931 10.327228 2.195902 1.105591 12.513473 13.104157 7.823062 6.027073 6.739195 8.373779 7.569271 6.935464 2.604426 3.114912 2.553413 1.783840 0.000000 9.367042 10.803477 11.096289 7.056453 4.775590 8.125721 2.754338 4.882678 6.087824 6.945690 6.751063 8.428100 8.811204 6.993622 4.060727 6.157778 10.304452 2.195604 1.105417 12.299597 12.985926 7.932067 6.161226 6.161789 7.923960 7.211092 6.933393 2.621874 2.553021 3.114146 1.784325 1.794637 0.000000 4.799504 2.054122 3.780741 6.269405 8.176242 5.232680 10.223559 8.677290 6.894897 7.185720 6.414920 4.994691 4.410331 7.215896 8.920876 7.484127 3.277627 10.921836 12.390162 1.101425 2.199668 7.096484 8.191834 7.538126 6.336956 8.080764 7.487772 10.818458 10.499144 10.926267 12.979097 12.908089 12.545848 0.000000 4.895798 2.125797 2.483933 6.297438 8.152698 4.760552 10.156219 8.402059 6.802270 7.394296 6.106937 4.949509 4.048587 7.786090 8.799919 7.108231 2.591920 10.977073 12.450004 1.104396 2.194574 7.243133 8.297156 8.145849 7.071912 8.702056 6.970584 10.690555 10.728926 10.895376 13.110139 12.823992 12.683140 1.810090 0.000000 5.161675 3.441229 4.192049 7.215624 9.425188 6.587170 11.647262 10.219716 8.111035 7.911435 7.802181 5.799461 5.506797 8.157759 10.336149 9.019864 4.187033 12.218698 13.743592 2.168183 1.106119 7.467449 8.921886 8.767608 7.288908 8.847378 9.096068 12.330385 11.849652 12.009272 14.245903 14.204182 14.069245 2.535791 2.564096 0.000000 3.868155 2.801235 2.904368 5.918421 8.145690 5.407563 10.384870 9.011062 6.831586 6.644441 6.576715 4.492896 4.262468 7.166430 9.079029 7.840275 3.021800 10.941102 12.471716 2.182619 1.102523 6.135075 7.576474 7.836890 6.457852 7.872065 7.991357 11.085203 10.671503 10.634398 12.972418 12.856948 12.889421 3.112339 2.516438 1.790681 0.000000 3.649503 2.703828 4.022978 5.803754 8.090822 5.766231 10.376454 9.202458 6.846253 6.322478 6.796040 4.456632 4.537548 6.461832 9.123164 8.120644 3.570424 10.806986 12.334350 2.180715 1.102903 5.867518 7.371727 7.128400 5.566999 7.098340 8.392417 11.137505 10.363411 10.582709 12.760272 12.862186 12.681236 2.556440 3.107475 1.794306 1.790778 0.000000 C13H17N5O3 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 0 274.1707999999998 AuxInfo=1/0/N:19,14,21,18,10,20,16,11,13,9,12,17,15,7,8,6,5,4,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,19.1,20.1/rA:38O1OO1NN2N2NN2C3CC3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s4;s6s9;s1s4;s6s12;s10;s5s7s8;s8s11;s2s3s13;s7;s18;s2;s20;s10;s10;s14;s14;s14;s16;s7;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7210256 0.1456647 0.1261255 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= 12880 NPrTT= 66195 LenC2= 10785 LenP2D= 33936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.94D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 229 229 229 229 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1003.33244494490 -1003.35417290670 -0.021727961800 -1003.35717545208 -0.003002545381 -1002.89860189689 0.458573555195 -1003.76207636794 -0.863474471054 -1003.75828401772 0.003792350219 -1003.75781540742 0.000468610306 -1003.77368784646 -0.015872439045 -1003.77424892510 -0.000561078642 -1003.77426926596 -0.000020340855 -1003.77427206401 -0.000002798054 -1003.77429392858 -0.000021864567 -1003.77429272362 0.000001204962 -1003.77429430038 -0.000001576760 -1003.77429429942 0.000000000964 -1003.77429434467 -0.000000045253 -1003.77429434856 -0.000000003887 -1003.77429434877 -0.000000000216 -1003.77429434880 -0.000000000025 -1003.77429434878 0.000000000020 -1003.77429435 20 9.992199230357e+02 -5.655423966982e+03 1.995991897644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085315. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.16D+03 2.34D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 4.64D+02 3.09D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.38D+00 1.04D-01. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 7.27D-04 2.82D-03. 81 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 9.52D-08 2.03D-05. 13 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.12D-11 3.51D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.09D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 553 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.441 17.829 186.096 -7.189 -3.001 111.958 664.648 93.929 386.376 -42.010 -12.260 201.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3068.300S Thu Jan 4 00:18:39 2018 -18.80237 -18.76074 -18.75368 -14.07693 -14.04592 -14.03521 -14.01988 -14.01960 -10.03070 -10.02417 -10.02279 -10.01300 -9.97035 -9.96542 -9.96096 -9.95330 -9.95164 -9.94317 -9.91274 -9.89537 -9.88554 -1.00592 -0.97476 -0.94836 -0.92915 -0.91125 -0.88050 -0.86089 -0.82942 -0.73850 -0.71002 -0.70791 -0.69217 -0.64395 -0.63746 -0.61792 -0.59756 -0.58101 -0.56040 -0.55421 -0.52095 -0.51162 -0.48888 -0.47537 -0.45077 -0.44723 -0.44169 -0.43502 -0.42693 -0.41574 -0.40623 -0.39531 -0.39197 -0.39077 -0.38651 -0.37249 -0.36515 -0.35978 -0.35047 -0.34957 -0.34560 -0.34012 -0.33408 -0.32819 -0.32196 -0.31816 -0.31312 -0.29003 -0.28559 -0.28204 -0.26261 -0.25076 -0.23738 -0.23159 -0.22087 -0.20871 -0.20582 -0.11454 -0.07823 -0.05203 -0.04340 0.01423 0.05649 0.06333 0.07243 0.07460 0.08888 0.09472 0.09895 0.10085 0.10227 0.10618 0.11218 0.11998 0.13564 0.14084 0.14904 0.15007 0.15351 0.15432 0.15882 0.16656 0.16766 0.17260 0.17713 0.17822 0.18682 0.19425 0.19488 0.19679 0.20333 0.21542 0.21852 0.22737 0.23229 0.24390 0.24582 0.25182 0.25463 0.25861 0.26114 0.26711 0.27464 0.27575 0.28026 0.28426 0.28615 0.29034 0.29717 0.30427 0.31097 0.31270 0.31849 0.32565 0.33779 0.34628 0.34812 0.35480 0.36915 0.37715 0.38510 0.38809 0.39682 0.40361 0.41283 0.41902 0.43471 0.44105 0.44942 0.45844 0.46182 0.47875 0.48597 0.49967 0.50845 0.51364 0.53158 0.53757 0.55307 0.55986 0.56992 0.57275 0.59607 0.62964 0.63836 0.65124 0.65950 0.66376 0.67886 0.68405 0.71187 0.72675 0.73349 0.77072 0.78058 0.79465 0.80923 0.81267 0.82754 0.83319 0.84947 0.85982 0.86248 0.87818 0.89296 0.90836 0.93094 0.93861 0.95224 0.95891 0.96014 0.97685 1.00484 1.02084 1.03022 1.04384 1.04905 1.06062 1.07098 1.07909 1.08464 1.09244 1.09950 1.10299 1.11419 1.13532 1.14047 1.15262 1.16718 1.19231 1.23532 1.24979 1.27196 1.30096 1.31613 1.37459 1.44665 1.47980 1.50755 1.56026 1.67379 1.70140 1.74445 22.31014 22.37871 22.43774 22.49154 22.50930 22.51952 22.54310 22.57366 22.60461 22.61908 22.62294 22.62530 22.67714 31.45794 31.48856 31.51865 31.53592 31.56115 41.50493 41.53288 41.56344 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 O O O N N 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 -0.221605 -0.245907 -0.214817 -0.188684 -0.097181 0.082473 -0.318933 -0.049970 0.216056 -0.334143 0.021982 0.138130 -0.117004 -0.673966 0.000199 -0.360344 0.177652 -0.309549 -0.713978 -0.255559 -0.655791 0.253042 0.244886 0.232069 0.248991 0.221402 0.271587 0.337069 0.235376 0.234025 0.233920 0.224944 0.225724 0.222432 0.234814 0.210645 0.251282 0.238733 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 O O O N N N N N C C C C C C C C C C C C C -0.221605 -0.245907 -0.214817 -0.188684 -0.097181 0.082473 0.018135 -0.049970 0.216056 0.163785 0.021982 0.138130 -0.117004 0.028495 0.000199 -0.088757 0.177652 0.159853 -0.029390 0.201687 0.044868 0.00000 -2.20605375e+00 9.26688946e-01 6.87913202e-01 3.37441457e+02 1.78291426e+01 1.86096188e+02 -7.18880992e+00 -3.00146792e+00 1.11958129e+02 -6.1354 -3.9683 -1.5002 -0.0003 -0.0002 0.0005 13.8662 23.7638 36.7095 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7050 23.6445 36.6586 42.4442 44.8669 65.0387 80.8859 96.1540 103.5715 123.2415 153.0692 156.8217 203.8836 211.3089 225.3540 227.8736 258.1404 269.4234 275.1025 302.8813 333.0769 355.9785 391.9087 423.1340 431.1467 443.9778 464.2542 490.8016 513.7990 557.3337 565.2051 582.4279 600.3778 670.0367 701.6056 712.2657 731.2314 758.8067 775.6448 789.9492 795.0866 805.0409 821.2784 829.8529 857.1033 882.7347 934.9672 944.3973 965.3042 1002.9320 1014.1493 1065.5668 1082.2021 1094.1551 1097.0246 1114.4338 1142.2475 1143.9881 1156.3664 1184.8323 1214.3233 1255.2334 1259.3154 1260.6717 1273.6657 1293.5059 1334.0917 1343.0062 1347.9099 1350.8587 1358.2781 1384.6899 1393.2180 1400.7146 1405.9214 1438.4973 1457.1494 1458.5741 1461.4290 1470.6865 1477.0466 1478.9969 1482.2649 1483.6394 1484.2678 1495.5417 1516.2283 1550.9514 1557.5961 1601.3585 1636.1073 2986.7408 2988.0476 2993.6770 2995.1643 3029.4600 3029.7987 3045.5012 3082.4951 3091.1668 3092.2612 3095.0604 3097.1075 3097.8280 3122.2222 3122.6847 3152.4745 3556.8059 2.7325 4.2925 3.4757 2.8805 3.1155 4.0058 3.5943 3.6715 5.6850 4.6043 3.2669 3.8955 1.5301 1.3015 4.5658 2.3453 1.8303 2.5072 2.7238 3.0616 5.0738 3.4160 5.0275 4.0832 7.3999 5.4649 4.6563 5.4497 6.3554 2.3696 1.5543 6.7847 7.1306 7.1003 7.4278 4.9638 5.9227 4.3706 1.8627 2.7121 1.1913 3.0575 2.3259 4.1042 3.8393 3.1386 2.1585 1.4588 3.1333 2.7818 3.0936 3.9869 2.7845 2.2589 2.1601 4.3547 3.1240 1.5265 1.6886 2.5788 3.5607 4.5057 1.1340 3.3235 1.1222 1.7664 1.5185 1.7982 1.6267 1.3163 2.3277 1.2144 1.2256 1.2815 2.5753 1.4808 1.4786 1.1392 1.0651 1.1109 2.2438 1.0556 1.0621 1.3655 1.0615 1.0918 8.8378 6.4448 7.5920 9.9909 10.7640 1.0490 1.0470 1.0352 1.0366 1.0598 1.1034 1.0598 1.1012 1.0977 1.0983 1.1016 1.1029 1.0985 1.1057 1.1053 1.0935 1.0773 0.0003 0.0014 0.0028 0.0031 0.0037 0.0100 0.0139 0.0200 0.0359 0.0412 0.0451 0.0564 0.0375 0.0342 0.1366 0.0718 0.0719 0.1072 0.1215 0.1655 0.3316 0.2550 0.4550 0.4307 0.8104 0.6347 0.5913 0.7734 0.9885 0.4337 0.2926 1.3560 1.5143 1.8781 2.1542 1.4837 1.8659 1.4827 0.6603 0.9971 0.4437 1.1675 0.9243 1.6652 1.6617 1.4410 1.1117 0.7666 1.7202 1.6486 1.8747 2.6672 1.9214 1.5933 1.5316 3.1865 2.4015 1.1770 1.3304 2.1330 3.0935 4.1827 1.0596 3.1120 1.0726 1.7414 1.5923 1.9109 1.7413 1.4152 2.5302 1.3719 1.4016 1.4813 2.9991 1.8054 1.8497 1.4279 1.3403 1.4157 2.8842 1.3604 1.3749 1.7709 1.3778 1.4388 11.9708 9.1339 10.8521 15.0950 16.9765 5.5133 5.5079 5.4660 5.4791 5.7305 5.9678 5.7915 6.1651 6.1798 6.1875 6.2176 6.2333 6.2108 6.3505 6.3505 6.4031 8.0295 0.0474 1.1854 1.7357 0.7012 1.4224 0.7880 0.1540 0.4629 1.9504 1.0050 1.7620 0.9476 2.7363 1.0612 3.7380 0.3840 0.3655 0.5778 0.7857 16.8890 3.0219 5.7212 3.0117 1.8571 6.3188 8.6160 17.7249 5.7184 5.9173 14.4146 84.4824 2.1318 32.5439 7.1560 2.1680 16.1756 6.4605 3.6400 9.0796 5.0274 4.7977 24.4153 5.2158 3.8521 3.6968 8.0207 1.2955 11.4341 18.3606 16.0492 76.1353 100.9865 62.1035 143.6352 0.1794 167.9575 6.1091 2.0678 36.0870 20.6556 11.8461 104.6085 1.2463 13.0694 4.6208 53.5760 0.8411 24.1549 17.0827 2.5037 13.8154 20.8319 29.4449 27.8429 26.9992 3.6031 45.3402 19.9154 12.3494 28.7758 96.2123 15.2033 7.3531 15.4011 27.4727 81.2335 293.6176 416.0770 1080.5107 90.7648 153.4034 29.9049 24.7461 21.7296 20.9647 36.7312 12.4186 10.6143 44.9485 37.0866 33.9284 7.3800 4.6280 26.9978 4.7248 29.3643 4.7757 133.9814 8 8 8 7 7 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 0.00 0.01 0.02 0.02 0.00 -0.04 -0.03 -0.01 -0.02 0.00 0.01 0.04 0.00 0.01 0.06 0.00 0.01 0.02 0.00 0.00 0.04 0.00 0.01 0.06 0.00 0.01 0.05 0.00 0.01 0.06 0.00 0.01 0.04 0.00 0.01 0.02 0.00 0.00 0.01 0.02 0.00 0.07 0.00 0.01 0.05 0.00 0.01 0.05 0.00 0.00 -0.02 0.00 0.00 0.03 -0.03 -0.05 -0.32 0.02 0.00 -0.07 0.01 -0.02 -0.10 -0.01 0.01 0.05 -0.01 0.02 0.07 0.02 0.00 0.07 0.02 -0.01 0.05 0.02 0.00 0.08 0.00 0.01 0.05 0.00 0.01 0.06 -0.19 -0.06 0.19 0.21 0.10 0.14 -0.02 -0.05 -0.31 0.16 0.03 -0.48 -0.23 -0.17 -0.42 0.05 0.01 -0.08 0.01 -0.01 -0.06 0.02 -0.03 -0.13 -0.01 -0.04 -0.10 0.03 -0.01 -0.11 0.00 0.01 0.06 0.02 0.15 -0.02 -0.02 -0.18 0.20 0.00 0.00 0.05 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.08 -0.01 -0.01 -0.10 0.00 0.00 0.00 0.01 0.01 0.07 -0.01 0.00 -0.02 0.01 0.00 0.06 0.00 0.00 0.05 0.01 -0.02 0.09 -0.01 -0.01 -0.06 -0.01 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