Gaussian 09 GINC-KIMIK2078 CBGUSER 000283975 EM64L-G09RevD.01 26-Mar-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 370.21179999999976 0 1 AuxInfo=1/0/N:21,28,27,17,25,22,18,14,23,15,26,12,24,19,13,20,16,7,9,8,11,10,2,5,6,3,4,1/E:(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1,24.1,25.1,26.1,27.1/rA:45OO1O1O1O1O1NNN2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s4;s5s6;;s7;s12s13;s9s12;s1s13;s12;s16s17;s8;s10s19;s15;s19;s20;s11s23;s22s24;s2s7;s1;s26;s14;s17;s18;s7;s21;s21;s21;s8;s22;s23;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32387.inp" -scrdir="/scratch/" chk=000283975.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 000283975 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 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 14 15 16 17 17 18 19 19 20 21 21 21 22 22 23 23 24 25 26 27 27 27 28 28 28 16 27 26 10 10 11 11 13 26 32 9 19 36 15 20 24 14 15 17 14 16 29 21 18 18 30 31 20 22 23 33 34 35 25 37 24 38 25 39 28 40 41 42 43 44 45 1.3804 1.449 1.216 1.2164 1.236 1.221 1.2205 1.4264 1.4113 1.0256 1.3844 1.376 1.0499 1.3097 1.4519 1.4665 1.4097 1.4867 1.3959 1.3938 1.4346 1.0993 1.4942 1.3904 1.4029 1.0912 1.0868 1.4378 1.4379 1.4133 1.1029 1.1001 1.103 1.3671 1.0967 1.3861 1.1058 1.4284 1.0984 1.5021 1.0981 1.0941 1.0941 1.0985 1.1041 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 16 13 13 26 9 9 19 8 3 3 4 5 5 6 14 14 15 7 7 14 12 12 13 9 9 12 1 1 13 12 12 18 16 16 17 8 8 20 10 10 19 15 15 15 33 33 34 19 19 25 20 20 24 11 11 23 22 22 24 2 2 7 1 1 1 40 40 41 26 26 26 43 43 44 1 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 27 26 32 32 19 36 36 15 4 20 20 6 24 24 15 17 17 14 16 16 13 29 29 12 21 21 13 18 18 18 30 30 17 31 31 20 22 22 19 23 23 33 34 35 34 35 35 25 37 37 24 38 38 23 25 25 24 39 39 7 28 28 40 41 42 41 42 42 43 44 45 44 45 45 117.7347 125.278 115.1131 119.5908 118.3768 121.6438 119.9765 120.4062 123.2067 118.7851 118.0082 124.8235 117.5381 117.6384 118.6993 120.6349 120.6657 123.5968 117.9905 118.4122 120.1878 120.0608 119.7504 115.3085 127.129 117.5611 112.9379 125.7979 121.2641 120.1812 120.3539 119.4646 119.3176 121.3243 119.3581 120.0901 121.7668 118.1431 123.3578 116.9673 119.6748 111.5758 112.9029 112.2969 107.6278 106.0299 105.9708 121.2539 118.1167 120.6287 120.4017 119.2178 120.3805 120.3393 119.1215 120.5391 119.9872 121.5785 118.4343 122.2812 124.0148 113.704 101.6669 110.303 110.207 111.0809 111.0433 112.075 112.6113 109.6774 112.6698 106.7495 108.0182 106.7833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 27 27 16 16 16 26 26 32 32 13 13 32 32 19 36 9 9 36 36 8 8 3 3 4 4 5 5 6 6 15 15 17 17 14 14 17 17 14 14 15 15 7 7 16 16 7 7 14 14 9 9 9 12 12 12 1 1 13 13 12 12 30 30 8 8 22 22 8 8 20 20 10 10 19 19 19 19 37 37 20 20 38 38 11 11 23 23 2 2 2 7 7 7 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 16 16 27 27 27 13 13 13 13 26 26 26 26 9 9 19 19 19 19 15 15 20 20 20 20 24 24 24 24 14 14 14 14 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 21 21 21 21 21 21 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 28 28 13 18 40 41 42 14 16 14 16 2 28 2 28 15 15 20 22 20 22 12 21 19 23 19 23 23 25 23 25 13 29 13 29 9 21 9 21 18 30 18 30 12 29 12 29 1 18 1 18 33 34 35 33 34 35 17 31 17 31 16 31 16 31 10 23 10 23 25 37 25 37 24 38 24 38 24 39 24 39 11 25 11 25 22 39 22 39 43 44 45 43 44 45 177.7319 -2.3981 -179.0764 -61.172 63.1035 -6.3864 173.8734 175.1745 -4.5657 0.4672 -179.6084 178.8418 -1.2338 -178.79 0.5877 -179.2313 0.7192 1.3802 -178.6693 -179.7995 0.6439 179.933 0.0224 0.0106 -179.9 179.8261 -0.2164 -0.1244 179.8331 -179.5476 0.8096 0.5327 -179.1101 -132.2111 47.3901 47.7086 -132.6902 -0.5332 179.2757 179.5487 -0.6424 -179.9998 -0.3559 -0.2606 179.3833 -0.3729 179.7505 179.8731 -0.0035 73.6586 -47.7127 -167.4534 -105.8892 132.7395 12.9987 -179.8568 0.2184 0.0031 -179.9218 0.264 -179.8097 -179.5466 0.3797 0.0205 179.9288 -179.9318 -0.0235 -179.917 0.3848 0.0345 -179.6637 179.8414 -0.1135 -0.0726 179.9724 0.0489 -179.9065 179.7395 -0.2159 -179.8849 0.1583 0.0696 -179.8873 179.8956 -0.1476 -0.1471 179.8098 118.8196 0.1024 -118.6944 -61.1034 -179.8205 61.3826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 270 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 45 45 45 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= 20503 NPrTT= 106669 LenC2= 15042 LenP2D= 45964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.09D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00116 0.00728 0.00807 0.01037 0.01134 0.01312 0.01435 0.01455 0.01482 0.01528 0.01549 0.01629 0.01742 0.01755 0.01767 0.01776 0.01842 0.01915 0.01923 0.01948 0.02008 0.02034 0.02050 0.02088 0.02104 0.02114 0.02133 0.02141 0.02190 0.02305 0.03777 0.03845 0.04765 0.07015 0.07177 0.07292 0.07512 0.09047 0.09894 0.10008 0.10618 0.14175 0.15348 0.15828 0.15981 0.15998 0.16000 0.16000 0.16001 0.16003 0.16011 0.16013 0.16020 0.16056 0.16098 0.16324 0.16405 0.16531 0.21730 0.22231 0.22382 0.22530 0.22706 0.23429 0.23687 0.24336 0.24655 0.24728 0.24940 0.24975 0.25001 0.25002 0.25005 0.25019 0.25058 0.25210 0.25416 0.27461 0.30381 0.31686 0.32053 0.32979 0.33157 0.33180 0.33285 0.33509 0.33593 0.33722 0.33858 0.33874 0.33905 0.33958 0.34085 0.34341 0.34566 0.34655 0.35268 0.35658 0.36033 0.36421 0.37060 0.38455 0.38582 0.38975 0.39767 0.40391 0.41221 0.42053 0.42647 0.43173 0.43465 0.44110 0.45275 0.46485 0.46570 0.47270 0.47829 0.49652 0.50275 0.51010 0.55158 0.62520 0.69103 0.83539 0.90737 0.94968 0.96439 0.97510 RFO step: Lambda=-1.40774882D-08. 1 2 3 0.00219641 0.00000119 0.00000000 0.00000043 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.65375 2.77229 2.39481 2.43333 2.49285 2.44841 2.44373 2.67756 2.63840 1.93672 2.62025 2.59894 1.96792 2.52161 2.75845 2.78134 2.68953 2.80184 2.69084 2.66664 2.70135 2.06000 2.87073 2.66635 2.65784 2.06476 2.06699 2.73523 2.71168 2.66853 2.09370 2.09365 2.07280 2.62781 2.06185 2.64389 2.06532 2.69358 2.06552 2.88657 2.07761 2.09004 2.09008 2.08957 2.07718 2.08957 2.06149 2.23690 1.98758 2.05867 2.09805 2.17974 2.00535 2.03403 2.12844 2.08788 2.06686 2.16527 2.05252 2.06540 2.11237 2.07359 2.09721 2.17161 2.02901 2.08257 2.10812 2.13731 2.03766 2.02376 2.13312 2.12630 1.99489 2.18787 2.10042 2.11101 2.07326 2.09890 2.09066 2.10529 2.08722 2.12179 2.10927 2.05212 2.13298 2.03787 2.11233 1.94185 1.93530 1.96508 1.87052 1.87832 1.86837 2.11718 2.04532 2.12068 2.07925 2.09332 2.11061 2.08053 2.08387 2.11878 2.08670 2.12177 2.07471 2.15401 2.14286 1.98632 1.83735 1.93520 1.93544 1.91750 1.91723 1.91963 1.94207 1.89592 1.94157 1.89895 1.88533 1.89918 3.13636 -0.00643 -3.13805 -1.06529 1.07258 -0.01384 3.12873 3.13592 -0.00470 0.00551 -3.13535 3.13865 -0.00221 3.13570 -0.01573 -3.13866 0.00216 0.01183 -3.13054 -3.13944 -0.00067 3.13315 -0.00724 -0.00833 3.13447 3.13801 -0.00449 -0.00346 3.13722 3.13839 0.01243 0.00220 -3.12376 -2.97180 0.17261 0.16432 -2.97446 -0.00253 -3.13841 -3.13877 0.00853 -3.14132 -0.01450 -0.00073 3.12609 -0.00251 3.14021 3.14000 -0.00046 1.12842 -0.95165 -3.04449 -2.01616 2.18696 0.09412 -3.14019 -0.00404 0.00014 3.13630 0.00138 -3.13483 3.13718 0.00096 -0.00110 3.13924 3.14125 -0.00160 -3.13945 0.00520 0.00139 -3.13714 3.14077 -0.00042 0.00037 -3.14082 0.00002 -3.14042 3.13843 -0.00201 -3.14140 0.00112 -0.00021 -3.14087 3.14119 -0.00152 -0.00133 3.13914 2.08858 -0.00146 -2.09147 -1.05374 3.13941 1.04940 -0.00001 0.00001 0.00000 -0.00004 0.00006 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00006 0.00002 0.00007 -0.00003 0.00002 -0.00008 -0.00006 -0.00007 -0.00005 0.00006 0.00008 0.00005 0.00008 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 0.00003 0.00002 0.00005 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00031 -0.00028 -0.00030 -0.00030 -0.00027 -0.00029 -0.00003 0.00002 -0.00001 -0.00004 0.00008 -0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00005 0.00003 0.00003 0.00001 0.00001 0.00008 -0.00001 -0.00005 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00006 -0.00006 0.00007 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00006 -0.00002 0.00009 -0.00007 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 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0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00043 -0.00040 -0.00043 -0.00039 -0.00036 -0.00038 2.65372 2.77231 2.39480 2.43329 2.49292 2.44839 2.44369 2.67756 2.63841 1.93672 2.62021 2.59897 1.96795 2.52161 2.75846 2.78142 2.68952 2.80179 2.69082 2.66665 2.70136 2.06002 2.87074 2.66635 2.65784 2.06476 2.06698 2.73522 2.71167 2.66856 2.09369 2.09364 2.07281 2.62782 2.06185 2.64388 2.06532 2.69356 2.06551 2.88657 2.07761 2.09003 2.09007 2.08957 2.07718 2.08957 2.06151 2.23693 1.98758 2.05865 2.09805 2.17980 2.00530 2.03410 2.12842 2.08791 2.06685 2.16528 2.05251 2.06540 2.11233 2.07362 2.09722 2.17161 2.02901 2.08256 2.10810 2.13726 2.03773 2.02374 2.13321 2.12623 1.99490 2.18787 2.10042 2.11099 2.07326 2.09892 2.09067 2.10527 2.08723 2.12179 2.10926 2.05214 2.13299 2.03786 2.11233 1.94197 1.93524 1.96499 1.87049 1.87836 1.86839 2.11717 2.04531 2.12070 2.07922 2.09335 2.11062 2.08051 2.08386 2.11882 2.08668 2.12178 2.07473 2.15402 2.14286 1.98630 1.83734 1.93520 1.93544 1.91752 1.91723 1.91963 1.94204 1.89592 1.94159 1.89894 1.88534 1.89919 3.13624 -0.00658 -3.13794 -1.06516 1.07270 -0.01389 3.12870 3.13585 -0.00474 0.00545 -3.13546 3.13861 -0.00230 3.13600 -0.01554 -3.13862 0.00219 0.01197 -3.13040 -3.13916 -0.00052 3.13308 -0.00731 -0.00842 3.13438 3.13789 -0.00461 -0.00352 3.13716 3.13830 0.01255 0.00219 -3.12355 -2.97014 0.17439 0.16589 -2.97276 -0.00257 -3.13835 -3.13873 0.00868 -3.14125 -0.01462 -0.00068 3.12594 -0.00261 3.14014 3.13993 -0.00051 1.12832 -0.95176 -3.04453 -2.01639 2.18671 0.09394 -3.14016 -0.00407 0.00014 3.13623 0.00142 -3.13473 3.13712 0.00097 -0.00109 3.13925 3.14126 -0.00159 -3.13944 0.00527 0.00140 -3.13707 3.14076 -0.00044 0.00036 -3.14084 0.00000 -3.14044 3.13834 -0.00211 -3.14140 0.00112 -0.00020 -3.14087 3.14121 -0.00150 -0.00131 3.13916 2.08814 -0.00186 -2.09190 -1.05413 3.13905 1.04901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000007 0.008776 0.002196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.018010e-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 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 14 15 16 17 17 18 19 19 20 21 21 21 22 22 23 23 24 25 26 27 27 27 28 28 28 16 27 26 10 10 11 11 13 26 32 9 19 36 15 20 24 14 15 17 14 16 29 21 18 18 30 31 20 22 23 33 34 35 25 37 24 38 25 39 28 40 41 42 43 44 45 1.4043 1.467 1.2673 1.2877 1.3192 1.2956 1.2932 1.4169 1.3962 1.0249 1.3866 1.3753 1.0414 1.3344 1.4597 1.4718 1.4232 1.4827 1.4239 1.4111 1.4295 1.0901 1.5191 1.411 1.4065 1.0926 1.0938 1.4474 1.435 1.4121 1.1079 1.1079 1.0969 1.3906 1.0911 1.3991 1.0929 1.4254 1.093 1.5275 1.0994 1.106 1.106 1.1058 1.0992 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 16 13 13 26 9 9 19 8 3 3 4 5 5 6 14 14 15 7 7 14 12 12 13 9 9 12 1 1 13 12 12 18 16 16 17 8 8 20 10 10 19 15 15 15 33 33 34 19 19 25 20 20 24 11 11 23 22 22 24 2 2 7 1 1 1 40 40 41 26 26 26 43 43 44 1 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 27 26 32 32 19 36 36 15 4 20 20 6 24 24 15 17 17 14 16 16 13 29 29 12 21 21 13 18 18 18 30 30 17 31 31 20 22 22 19 23 23 33 34 35 34 35 35 25 37 37 24 38 38 23 25 25 24 39 39 7 28 28 40 41 42 41 42 42 43 44 45 44 45 45 118.1148 128.1652 113.8799 117.9534 120.2096 124.89 114.8982 116.5413 121.9507 119.6268 118.4225 124.0606 117.6007 118.3387 121.03 118.8078 120.1615 124.424 116.2538 119.3222 120.7863 122.4586 116.7494 115.9529 122.2187 121.8281 114.2985 125.356 120.3455 120.9518 118.7893 120.2581 119.7862 120.6241 119.589 121.5696 120.8525 117.5778 122.2108 116.7613 121.0278 111.2599 110.8843 112.5911 107.1726 107.62 107.0498 121.3055 117.1881 121.5062 119.1324 119.9386 120.929 119.2054 119.3972 121.3974 119.559 121.5687 118.8723 123.4154 122.7767 113.8079 105.2723 110.8788 110.8926 109.8648 109.8489 109.9865 111.2721 108.6282 111.2438 108.8019 108.0216 108.8151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 27 27 16 16 16 26 26 32 32 13 13 32 32 19 36 9 9 36 36 8 8 3 3 4 4 5 5 6 6 15 15 17 17 14 14 17 17 14 14 15 15 7 7 16 16 7 7 14 14 9 9 9 12 12 12 1 1 13 13 12 12 30 30 8 8 22 22 8 8 20 20 10 10 19 19 19 19 37 37 20 20 38 38 11 11 23 23 2 2 2 7 7 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 16 16 27 27 27 13 13 13 13 26 26 26 26 9 9 19 19 19 19 15 15 20 20 20 20 24 24 24 24 14 14 14 14 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 21 21 21 21 21 21 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 28 13 18 40 41 42 14 16 14 16 2 28 2 28 15 15 20 22 20 22 12 21 19 23 19 23 23 25 23 25 13 29 13 29 9 21 9 21 18 30 18 30 12 29 12 29 1 18 1 18 33 34 35 33 34 35 17 31 17 31 16 31 16 31 10 23 10 23 25 37 25 37 24 38 24 38 24 39 24 39 11 25 11 25 22 39 22 39 43 44 45 43 44 179.7 -0.3682 -179.7967 -61.0364 61.4546 -0.7929 179.2628 179.6752 -0.269 0.3159 -179.6423 179.8313 -0.1269 179.6625 -0.901 -179.8317 0.1235 0.6779 -179.3669 -179.8769 -0.0387 179.5163 -0.4146 -0.4771 179.5921 179.7948 -0.2572 -0.1985 179.7496 179.8165 0.7121 0.1259 -178.9784 -170.2713 9.8897 9.415 -170.4239 -0.1452 -179.8178 -179.8385 0.4889 -179.9843 -0.8306 -0.0417 179.112 -0.1439 179.9206 179.9089 -0.0266 64.6538 -54.5254 -174.4364 -115.5174 125.3034 5.3924 -179.9198 -0.2313 0.0081 179.6966 0.0792 -179.6126 179.7471 0.0552 -0.0629 179.865 179.9804 -0.0917 -179.8771 0.2979 0.0799 -179.7451 179.9531 -0.0242 0.0215 -179.9559 0.0013 -179.9328 179.8187 -0.1154 -179.989 0.0641 -0.0118 -179.9588 179.977 -0.0872 -0.0762 179.8597 119.6666 -0.0835 -119.8326 -60.3749 179.875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.21179999999976 AuxInfo=1/0/N:21,28,27,17,25,22,18,14,23,15,26,12,24,19,13,20,16,7,9,8,11,10,2,5,6,3,4,1/E:(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1,24.1,25.1,26.1,27.1/rA:45OO1O1O1O1O1NNN2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s4;s5s6;;s7;s12s13;s9s12;s1s13;s12;s16s17;s8;s10s19;s15;s19;s20;s11s23;s22s24;s2s7;s1;s26;s14;s17;s18;s7;s21;s21;s21;s8;s22;s23;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.871400 0.000000 11.856452 10.236434 0.000000 10.051136 8.239985 2.157282 0.000000 11.828618 12.215012 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9.927066 12.681552 12.305768 10.967393 5.752518 1.099426 6.026915 6.568039 6.083184 3.705923 3.680847 9.284325 9.356487 8.290897 10.151500 8.874290 13.751356 10.878421 0.000000 2.128837 6.855753 12.538556 10.788526 11.687248 13.099003 4.625368 8.331100 6.955716 11.262512 11.891527 5.217511 4.100664 5.140216 6.613408 2.779882 4.246299 2.900999 8.998808 10.443138 7.810779 8.467261 11.259899 10.803309 9.441993 5.993928 1.106001 6.627031 6.112093 4.785616 2.411095 4.131228 8.375639 8.578896 7.677675 9.034035 7.397273 12.340684 9.301281 1.805090 0.000000 2.129024 6.856267 12.572993 10.797795 11.867163 13.237381 4.631523 8.379284 7.011665 11.299631 12.043522 5.221112 4.105756 5.145383 6.618257 2.783046 4.248680 2.902252 9.081549 10.516012 7.766173 8.596832 11.358501 10.936969 9.594512 5.996425 1.106021 6.629046 6.122412 4.785330 2.405015 4.139045 8.528375 8.359693 7.574120 9.053798 7.544414 12.431091 9.485105 1.804932 1.811833 0.000000 4.606464 3.181313 13.411585 11.178087 15.341657 15.955426 2.757456 9.723852 8.645703 12.226745 15.029760 6.375632 4.123743 5.010610 7.460699 4.948118 6.914768 6.314211 10.974078 12.152203 7.480501 11.292075 13.423506 13.629738 12.629915 2.186672 5.861609 1.105754 4.813030 7.999980 7.068980 2.594633 7.824031 8.327003 6.602705 9.772418 10.538672 14.311103 13.014099 5.764418 6.368793 6.621436 0.000000 5.731587 2.564793 13.041469 10.767643 15.652797 16.038825 3.367803 9.659713 8.739391 11.922909 15.208942 6.600422 4.656584 5.177668 7.448032 5.783194 7.417522 7.076077 10.990134 12.046321 7.128432 11.511137 13.390439 13.763583 12.890065 2.148061 7.103498 1.099198 4.654926 8.493018 7.964682 3.609366 7.476102 7.838445 6.114512 9.531956 10.873959 14.200899 13.399283 7.125925 7.696818 7.696601 1.792874 0.000000 4.591075 3.181857 13.443952 11.187557 15.472478 16.064800 2.755220 9.762139 8.686140 12.260400 15.144920 6.372543 4.118719 5.009859 7.461405 4.937466 6.907789 6.303737 11.038216 12.212322 7.433783 11.383721 13.503042 13.730973 12.738122 2.186314 5.845934 1.105752 4.822890 7.991738 7.054901 2.589760 7.985615 8.103718 6.483454 9.789441 10.635462 14.386645 13.138668 5.747639 6.603732 6.356667 1.789391 1.793020 0.000000 0.3471965 0.0592721 0.0507985 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= 289 289 289 289 289 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20503 NPrTT= 106669 LenC2= 14849 LenP2D= 45460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.24D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 287 287 288 288 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1380.51712544439 -1380.63536369650 -0.118238252106 -1377.99900348448 2.636360212013 -1380.90119755616 -2.902194071673 -1380.89393726694 0.007260289218 -1381.01775516522 -0.123817898282 -1381.14259443247 -0.124839267250 -1381.20132828479 -0.058733852315 -1381.20930383332 -0.007975548537 -1381.21088366313 -0.001579829803 -1381.21152518141 -0.000641518289 -1381.21158075151 -0.000055570093 -1381.21159222108 -0.000011469574 -1381.21149141771 0.000100803374 -1381.21144437189 0.000047045819 -1381.21151042007 -0.000066048187 -1381.21150906906 0.000001351012 -1381.21151063587 -0.000001566803 -1381.21151235735 -0.000001721488 -1381.21151240511 -0.000000047753 -1381.21151240766 -0.000000002554 -1381.21151240897 -0.000000001309 -1381.21151240917 -0.000000000196 -1381.21151240923 -0.000000000060 -1381.21151241 24 1.376682809354e+03 -8.072513379589e+03 2.892402134706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 402653184 MDV= 402450539 LenX= 402450539 LenY= 402351502 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. 4.88268059e+00 3.18035719e-01 8.43146755e-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 39 40 41 42 43 44 45 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008571816 0.005214531 -0.003327563 -0.050487206 -0.019106350 -0.046137731 -0.093960145 -0.021883316 -0.023971442 0.075422880 -0.025771339 -0.052251470 0.017290856 0.050999192 0.082643425 -0.087766287 -0.027788686 -0.035099232 -0.003696577 -0.002542045 0.004076571 0.014397431 -0.005644425 -0.010460721 -0.005885521 0.006460095 0.015141283 0.014295915 0.036535030 0.058178332 0.054935649 -0.019740650 -0.039814163 -0.010090034 -0.001791490 -0.005093306 0.010232588 0.005084248 -0.000674957 -0.008027605 -0.003292453 -0.014073561 0.010119960 0.002098122 0.004271173 0.001556702 0.005433806 -0.018058053 -0.004452611 -0.002377035 0.010661964 -0.002846979 -0.002389611 0.006639417 -0.000519943 -0.005665379 -0.008429064 -0.002554386 0.013239002 0.021561108 0.001746753 -0.005398061 -0.015132398 0.022467201 -0.004609496 -0.010490223 -0.013267162 -0.007789228 -0.011262836 0.019733812 0.001650578 0.000089071 -0.020458591 0.006561328 0.013637924 0.041969353 0.014221626 0.049435742 0.011056313 0.006250492 -0.006080168 0.010640969 0.008224208 -0.013950972 0.002996584 -0.001050230 0.006373644 -0.002262713 -0.001147999 -0.000333465 0.001730066 -0.000719023 0.004377356 -0.001255488 -0.001147816 -0.001197312 -0.003237580 0.001377807 -0.003220012 -0.005137915 -0.002918312 0.000451681 -0.000652384 0.002148170 0.003189243 -0.007190310 0.006145217 0.011778963 -0.002154046 -0.002310272 -0.003582969 0.007120486 0.002029590 0.002565231 0.000069183 -0.001669565 -0.002831609 0.001734281 -0.001212645 0.008429508 -0.003576793 0.001926310 0.007028077 0.000464860 -0.006243626 0.005245647 -0.000120041 0.003128658 0.004399987 -0.002215980 -0.001575548 0.001930185 0.003262639 -0.002943412 0.003367697 0.093960145 0.021802328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1381.25351817769 -1381.25354170081 -0.000023523119 -1381.25354164866 0.000000052157 -1381.25354172188 -0.000000073225 -1381.25354176035 -0.000000038473 -1381.25354179476 -0.000000034410 -1381.25354179521 -0.000000000447 -1381.25354179530 -0.000000000090 -1381.25354179528 0.000000000020 -1381.25354179527 0.000000000016 -1381.25354180 10 1.375119428474e+03 -8.011494644877e+03 2.862774066929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 402653184 MDV= 402450539 LenX= 402450539 LenY= 402351502 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830470 -18.809668 -18.808478 -18.796509 -18.796233 -18.752967 -14.220138 -14.208437 -14.089307 -14.055160 -14.054325 -10.023078 -10.006165 -9.995650 -9.993662 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0.18748 0.05679 1.17418 0.81430 0.72490 0.72501 0.86936 0.92430 0.94677 0.15726 0.20177 0.25713 0.50533 0.19509 0.51237 0.22222 0.51469 0.24145 0.48633 0.16407 0.50278 0.24019 0.50407 0.24680 0.51013 0.21752 0.46347 0.15806 0.50778 0.20284 0.49637 0.16817 0.50538 0.20387 0.51231 0.24043 0.51097 0.25662 0.51100 0.25696 0.50477 0.25581 0.50482 0.22677 0.50482 0.25611 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.306683 -0.266685 -0.191245 -0.272412 -0.215887 -0.209011 -0.440747 -0.422218 -0.063681 0.022444 0.014709 0.426194 0.308556 -0.495235 0.054666 0.149084 -0.401459 -0.319290 0.299919 0.256396 -0.796205 -0.287495 -0.499573 0.446394 -0.369992 0.210804 -0.526004 -0.794976 0.299574 0.265413 0.243859 0.349598 0.257030 0.249135 0.272353 0.378472 0.289377 0.335459 0.290752 0.247268 0.232412 0.232038 0.239419 0.268410 0.239065 0.00000 5.23459017e+00 9.40971892e-01 1.17113165e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.3050 2.3917 2.9767 13.8421 -177.4018 -163.1792 -175.5988 0.8675 29.0814 1.0495 -5.3419 8.8808 -3.5389 0.8675 29.0814 1.0495 858.1837 50.4141 -5.6173 13.6730 163.7864 -83.8458 174.9874 49.6326 -12.0214 18.7212 -20668.4766 -764.3690 -4469.4989 -1475.4363 2704.0193 -1520.6298 -20.0554 2148.4091 19.0310 -3411.0807 -4585.4461 -812.5497 22.5751 466.9089 -537.9382 0 -1381.2535418 4.447E-9 1.373E-5 -3.9715402,6.6026259,-2.6310857,0.6449936,21.6213125,0.7802726 C01 [X(C17H17N5O6)] 5.2345902 0.9409719 1.1711317 @ -0.000010707 -0.000000416 -0.000005645 0.000001179 0.000003445 -0.000003385 0.000039858 0.000010081 0.000011082 0.000048700 -0.000001194 -0.000034252 0.000000670 -0.000007633 -0.000018517 0.000024942 0.000003299 0.000012245 -0.000000549 0.000003307 -0.000003995 0.000018734 -0.000004832 0.000016986 -0.000011622 0.000002500 -0.000007459 -0.000093413 -0.000009492 0.000023603 -0.000044272 0.000003090 0.000026862 -0.000005692 -0.000010848 0.000003235 0.000004986 0.000000109 0.000005643 0.000003347 -0.000001690 -0.000004582 0.000008574 0.000002240 0.000004587 0.000008055 -0.000001145 0.000001859 -0.000000868 0.000005086 -0.000004739 -0.000000868 0.000004841 -0.000000414 -0.000017206 0.000002152 -0.000000600 0.000032266 0.000005835 0.000004206 0.000002089 0.000000879 -0.000012713 0.000006694 -0.000004580 -0.000002751 -0.000028241 -0.000008474 0.000005842 0.000038076 0.000002789 -0.000016148 -0.000016439 0.000000426 0.000009329 -0.000005032 -0.000003449 -0.000000837 0.000001295 0.000001068 0.000009940 0.000004376 0.000000082 -0.000002761 -0.000005033 0.000002877 0.000000241 -0.000000520 -0.000002728 -0.000002787 0.000002873 -0.000001845 -0.000003104 0.000000140 -0.000000239 -0.000001855 -0.000001600 -0.000005092 -0.000003084 -0.000001139 0.000004206 0.000004417 -0.000002777 0.000002385 0.000004517 -0.000006445 -0.000001772 -0.000005936 0.000002565 0.000004025 0.000000353 0.000002300 0.000001647 0.000005701 0.000003048 -0.000003325 -0.000001277 0.000000226 -0.000000749 -0.000002413 0.000003243 -0.000003509 -0.000003409 0.000002019 0.000004387 -0.000003693 -0.000003530 -0.000001234 -0.000004682 -0.000002918 -0.000000325 0.000002500 -0.000001386 0.000003814 -0.000002111 370.21179999999976 AuxInfo=1/0/N:21,28,27,17,25,22,18,14,23,15,26,12,24,19,13,20,16,7,9,8,11,10,2,5,6,3,4,1/E:(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1,24.1,25.1,26.1,27.1/rA:45OO1O1O1O1O1NNN2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s4;s5s6;;s7;s12s13;s9s12;s1s13;s12;s16s17;s8;s10s19;s15;s19;s20;s11s23;s22s24;s2s7;s1;s26;s14;s17;s18;s7;s21;s21;s21;s8;s22;s23;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000283975 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H17N5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.21179999999976 0 1 AuxInfo=1/0/N:21,28,27,17,25,22,18,14,23,15,26,12,24,19,13,20,16,7,9,8,11,10,2,5,6,3,4,1/E:(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1,24.1,25.1,26.1,27.1/rA:45OO1O1O1O1O1NNN2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s4;s5s6;;s7;s12s13;s9s12;s1s13;s12;s16s17;s8;s10s19;s15;s19;s20;s11s23;s22s24;s2s7;s1;s26;s14;s17;s18;s7;s21;s21;s21;s8;s22;s23;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1092.inp" -scrdir="/scratch/" chk=000283975-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 000283975 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 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000099 0.000031 0.096661 0.025297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.228865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2392.3476173148 314 740 314 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.21179999999976 AuxInfo=1/0/N:21,28,27,17,25,22,18,14,23,15,26,12,24,19,13,20,16,7,9,8,11,10,2,5,6,3,4,1/E:(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1,24.1,25.1,26.1,27.1/rA:45OO1O1O1O1O1NNN2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s4;s5s6;;s7;s12s13;s9s12;s1s13;s12;s16s17;s8;s10s19;s15;s19;s20;s11s23;s22s24;s2s7;s1;s26;s14;s17;s18;s7;s21;s21;s21;s8;s22;s23;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.939414 0.000000 12.007252 10.505160 0.000000 10.031921 8.233852 2.279485 0.000000 12.212411 13.203598 6.279197 7.175947 0.000000 13.322401 13.503225 4.803896 6.319698 2.286422 0.000000 2.634132 2.346081 11.266015 9.081221 12.813272 13.504863 0.000000 7.799931 7.111319 4.231850 2.599043 6.384132 6.408774 7.337312 0.000000 6.433851 6.252928 5.618153 3.889757 6.972022 7.379447 6.156080 1.386578 0.000000 10.720807 9.369503 1.287664 1.319158 6.062883 5.033345 10.025918 2.946197 4.332771 0.000000 12.202283 12.704539 5.027408 6.106063 1.295641 1.293165 12.537492 5.686453 6.491095 4.920926 0.000000 4.239714 4.276964 7.800850 5.792281 9.118789 9.729323 3.790256 3.660342 2.389674 6.520221 8.776634 0.000000 2.380674 2.970163 10.155166 8.040961 11.414889 12.156826 1.416903 6.098118 4.849421 8.889994 11.164515 2.464301 0.000000 3.685466 2.908113 8.798625 6.653230 10.523432 11.070461 2.501895 4.838420 3.694992 7.545966 10.151976 1.423236 1.411123 0.000000 5.722181 4.940791 6.345859 4.309799 8.303875 8.632076 5.031327 2.314448 1.334377 5.073077 7.792094 1.482672 3.825057 2.529717 0.000000 1.404307 4.374829 10.604148 8.631337 11.049224 12.044351 2.417223 6.401838 5.042127 9.318051 10.958626 2.839739 1.429491 2.451617 4.322329 0.000000 3.759973 5.333240 8.400954 6.608498 8.686703 9.617845 4.246055 4.173314 2.789396 7.117071 8.543219 1.423930 2.831880 2.450775 2.519407 2.437339 0.000000 2.501208 5.377799 9.806608 7.999839 9.734650 10.839440 3.722905 5.578478 4.193377 8.522913 9.712854 2.462880 2.464200 2.833415 3.815214 1.410970 1.406466 0.000000 8.733752 8.453627 3.703830 2.859863 5.038897 5.059733 8.540905 1.375299 2.394385 2.545232 4.311172 4.784040 7.242462 6.064139 3.581887 7.365123 4.997107 6.367005 0.000000 10.140984 9.485879 2.376385 2.388300 4.792563 4.181251 9.798426 2.463903 3.731654 1.459711 3.769320 6.097240 8.547983 7.301139 4.778036 8.760470 6.419353 7.800163 1.447423 0.000000 6.634502 4.566978 6.011228 3.766211 9.137588 9.110885 5.355172 2.764248 2.499961 4.836870 8.445295 2.623307 4.434702 3.026056 1.519127 5.292488 3.912925 5.081695 4.136579 4.992004 0.000000 8.527006 9.047129 4.841237 4.289706 4.163479 4.808466 8.766968 2.444318 2.809069 3.825700 3.773614 5.011787 7.391682 6.400757 4.142212 7.236593 4.812096 6.056872 1.434959 2.465207 5.078928 0.000000 11.161245 10.836890 2.735788 3.643949 3.633583 2.769584 11.026082 3.749139 4.883520 2.445639 2.476539 7.273093 9.730794 8.544369 6.042852 9.811950 7.410113 8.742193 2.489227 1.412125 6.379067 2.840303 0.000000 10.955205 11.249210 4.134820 4.809388 2.368955 2.376018 11.149328 4.214674 5.054337 3.734069 1.471820 7.375825 9.791655 8.734415 6.340859 9.669873 7.243618 8.477401 2.839381 2.423879 6.973784 2.433314 1.399088 0.000000 9.700877 10.433757 5.019959 5.081136 2.773350 3.663682 10.100502 3.715753 4.199633 4.287815 2.501503 6.370154 8.712753 7.768400 5.532553 8.461015 6.052554 7.212571 2.463015 2.829183 6.426128 1.390575 2.463133 1.425379 0.000000 4.009886 1.267280 11.403282 9.152628 13.587451 14.081005 1.396180 7.749596 6.724667 10.218313 13.197964 4.497830 2.530173 3.078125 5.473305 3.760665 5.269490 4.980875 9.042179 10.186443 5.409287 9.462981 11.490005 11.768439 10.833015 0.000000 1.467033 6.404572 12.720900 10.880332 12.206823 13.535731 4.099271 8.490837 7.104660 11.436390 12.350268 5.165450 3.734479 4.911698 6.619110 2.462910 4.320991 2.915623 9.257778 10.698150 7.713634 8.830257 11.587596 11.209261 9.873885 5.466951 0.000000 4.665340 2.456665 12.886567 10.626073 15.077648 15.602923 2.450386 9.276121 8.245253 11.716486 14.710851 5.988076 3.827565 4.578885 7.000257 4.826090 6.649062 6.168192 10.568000 11.709880 6.899787 10.968365 13.015436 13.286353 12.331898 1.527506 6.016933 0.000000 4.516891 2.159408 8.683306 6.452578 11.052015 11.397413 2.709854 5.023390 4.098539 7.481579 10.568581 2.208905 2.136428 1.090108 2.794704 3.420036 3.458000 3.922488 6.342966 7.446822 2.704223 6.893044 8.766910 9.118272 8.280484 2.748810 5.841445 4.267977 0.000000 4.664698 6.343549 7.880715 6.300048 7.650596 8.679800 5.338605 3.738618 2.435405 6.619777 7.566562 2.172541 3.924432 3.436388 2.714545 3.430211 1.092623 2.172713 4.307960 5.750856 4.220021 3.903500 6.612209 6.318064 5.070327 6.346032 4.988474 7.738834 4.363274 0.000000 2.788244 6.415151 10.369713 8.705215 9.628471 10.937327 4.597878 6.188220 4.829661 9.101970 9.750936 3.448982 3.459496 3.927173 4.684881 2.181646 2.166516 1.093801 6.794778 8.240281 6.041288 6.261894 9.048444 8.619192 7.277648 5.922904 2.611162 7.001632 5.016281 2.497137 0.000000 2.124563 3.237547 12.163633 10.008924 13.365161 14.187540 1.024868 8.148942 6.905094 10.908943 13.171351 4.521615 2.057590 3.365872 5.863318 2.488148 4.711163 3.897053 9.296722 10.601165 6.312420 9.404367 11.783941 11.817665 10.700658 2.083542 3.507456 2.541327 3.710330 5.782935 4.586813 0.000000 7.290550 4.950496 5.623299 3.400164 9.101944 8.929895 5.923305 2.834678 2.876027 4.510518 8.341595 3.328477 5.073736 3.684094 2.180792 5.963222 4.581790 5.759190 4.120525 4.806685 1.107937 5.174393 6.193226 6.887152 6.462076 5.874289 8.379002 7.327083 3.258296 4.829874 6.706268 6.894096 0.000000 7.394668 5.317544 5.447423 3.231848 8.961028 8.769650 6.169471 2.698731 2.807643 4.335548 8.190172 3.381413 5.253859 3.881527 2.176045 6.052897 4.537754 5.755019 3.976108 4.640672 1.107909 5.054466 6.029194 6.736847 6.332651 6.193420 8.427178 7.655461 3.576083 4.694844 6.656321 7.116162 1.783207 0.000000 6.253442 3.573614 6.991789 4.719970 10.198176 10.203473 4.630958 3.844964 3.407118 5.859961 9.529542 2.735663 3.932120 2.594265 2.188859 5.007545 4.138428 5.088214 5.219368 6.080485 1.096877 6.103232 7.470530 8.057896 7.467731 4.499705 7.463442 5.950363 1.957276 4.684873 6.127248 5.627725 1.779437 1.772915 0.000000 8.308411 6.967591 3.757085 1.757599 7.040650 6.752827 7.524543 1.041380 2.158464 2.503214 6.201022 4.074069 6.399029 5.045188 2.600817 6.904942 4.852394 6.243562 2.044960 2.587681 2.427216 3.352240 3.993091 4.749738 4.506635 7.752500 9.127705 9.263218 5.005866 4.581780 6.956956 8.410017 2.316441 2.157915 3.506398 0.000000 7.540310 8.484952 5.805560 4.942876 4.840628 5.787473 7.975346 2.647144 2.428844 4.700544 4.668588 4.302773 6.576200 5.714473 3.713004 6.290983 3.886394 5.056586 2.163402 3.443380 4.904687 1.091082 3.931060 3.435966 2.170240 8.779040 7.777829 10.257830 6.338117 2.915261 5.199315 8.544647 5.127731 5.038300 5.835187 3.675920 0.000000 12.200436 11.639442 2.378851 3.953165 3.986258 2.451372 11.963056 4.634559 5.856847 2.639004 2.701391 8.240622 10.697071 9.468966 6.948780 10.839238 8.452299 9.799516 3.477712 2.174639 7.124130 3.933223 1.092922 2.173422 3.456717 12.357409 12.658947 13.879544 9.616851 7.680449 10.129058 12.751285 6.865983 6.696046 8.202691 4.698375 5.023970 0.000000 9.789224 11.009434 6.077165 6.160863 2.423563 3.979971 10.461342 4.613400 4.864065 5.379558 2.695301 6.832339 9.055512 8.243705 6.188334 8.636351 6.297173 7.314494 3.462576 3.921634 7.231805 2.172517 3.438284 2.175080 1.093025 11.301652 9.800244 12.771054 8.861546 5.250962 7.216665 10.976548 7.321357 7.204496 8.233414 5.481732 2.532985 4.340525 0.000000 2.051979 6.821732 13.777046 11.898192 13.279544 14.630135 4.475769 9.545811 8.160216 12.490732 13.440750 6.138221 4.431662 5.724620 7.610234 3.336909 5.383967 3.985313 10.341340 11.779295 8.627681 9.927065 12.681552 12.305768 10.967394 5.752518 1.099427 6.026915 6.568039 6.083185 3.705923 3.680847 9.284325 9.356488 8.290898 10.151500 8.874291 13.751356 10.878421 0.000000 2.128837 6.855753 12.538556 10.788526 11.687249 13.099004 4.625369 8.331100 6.955716 11.262511 11.891527 5.217511 4.100665 5.140216 6.613408 2.779882 4.246300 2.901000 8.998809 10.443138 7.810779 8.467261 11.259899 10.803309 9.441993 5.993928 1.106001 6.627032 6.112094 4.785617 2.411095 4.131228 8.375639 8.578896 7.677675 9.034035 7.397274 12.340684 9.301281 1.805090 0.000000 2.129023 6.856267 12.572993 10.797795 11.867163 13.237380 4.631523 8.379283 7.011665 11.299630 12.043522 5.221112 4.105756 5.145382 6.618257 2.783046 4.248679 2.902251 9.081549 10.516012 7.766173 8.596831 11.358501 10.936968 9.594512 5.996425 1.106021 6.629046 6.122412 4.785329 2.405014 4.139044 8.528374 8.359692 7.574119 9.053797 7.544414 12.431090 9.485104 1.804932 1.811832 0.000000 4.606464 3.181313 13.411586 11.178088 15.341658 15.955426 2.757456 9.723852 8.645704 12.226744 15.029760 6.375633 4.123743 5.010610 7.460699 4.948118 6.914768 6.314212 10.974079 12.152203 7.480501 11.292075 13.423506 13.629738 12.629915 2.186672 5.861609 1.105755 4.813031 7.999980 7.068980 2.594634 7.824032 8.327003 6.602705 9.772418 10.538672 14.311103 13.014099 5.764418 6.368793 6.621436 0.000000 5.731587 2.564793 13.041470 10.767644 15.652798 16.038825 3.367803 9.659713 8.739392 11.922909 15.208942 6.600423 4.656584 5.177668 7.448033 5.783194 7.417522 7.076077 10.990135 12.046321 7.128432 11.511137 13.390440 13.763583 12.890066 2.148061 7.103498 1.099198 4.654927 8.493018 7.964682 3.609366 7.476103 7.838445 6.114513 9.531956 10.873959 14.200899 13.399283 7.125926 7.696819 7.696601 1.792874 0.000000 4.591075 3.181856 13.443952 11.187556 15.472478 16.064799 2.755220 9.762139 8.686140 12.260399 15.144920 6.372543 4.118718 5.009859 7.461405 4.937466 6.907789 6.303737 11.038216 12.212322 7.433783 11.383720 13.503041 13.730973 12.738122 2.186313 5.845933 1.105752 4.822890 7.991738 7.054900 2.589760 7.985615 8.103718 6.483454 9.789440 10.635462 14.386644 13.138667 5.747639 6.603732 6.356667 1.789391 1.793020 0.000000 C17H17N5O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.21179999999976 AuxInfo=1/0/N:21,28,27,17,25,22,18,14,23,15,26,12,24,19,13,20,16,7,9,8,11,10,2,5,6,3,4,1/E:(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1,24.1,25.1,26.1,27.1/rA:45OO1O1O1O1O1NNN2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s4;s5s6;;s7;s12s13;s9s12;s1s13;s12;s16s17;s8;s10s19;s15;s19;s20;s11s23;s22s24;s2s7;s1;s26;s14;s17;s18;s7;s21;s21;s21;s8;s22;s23;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3471965 0.0592721 0.0507985 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= 20503 NPrTT= 106669 LenC2= 14849 LenP2D= 45460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.24D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 288 288 288 288 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1380.52434347499 -1380.64923966854 -0.124896193543 -1377.98779274941 2.661446919124 -1380.51251678722 -2.524724037812 -1378.31958063822 2.192936149002 -1381.14270679401 -2.823126155783 -1381.01859674418 0.124110049822 -1380.50793559377 0.510661150411 -1380.50792979984 0.000005793935 -1378.44791146128 2.060018338557 -1373.52371004490 4.924201416376 -1378.50965877350 -4.985948728593 -1380.91437962177 -2.404720848273 -1380.94136267532 -0.026983053551 -1381.23062301911 -0.289260343785 -1381.22169878234 0.008924236767 -1381.18470409157 0.036994690770 -1381.25044598828 -0.065741896708 -1381.25335596509 -0.002909976808 -1381.25355979643 -0.000203831340 -1381.25356850649 -0.000008710066 -1381.25357078540 -0.000002278904 -1381.25357159406 -0.000000808664 -1381.25357164186 -0.000000047798 -1381.25357164460 -0.000000002742 -1381.25357164535 -0.000000000744 -1381.25357164537 -0.000000000027 -1381.25357164535 0.000000000026 -1381.25357165 28 1.375119266855e+03 -8.011494213127e+03 2.862773757312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 402653184 MDV= 402450023 LenX= 402450023 LenY= 402350986 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652416 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= 590000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 3.69D+03 4.25D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 1.89D+03 8.83D+00. 135 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 4.60D+00 1.64D-01. 135 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 3.95D-03 4.57D-03. 110 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 8.75D-07 7.06D-05. 30 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 9.31D-11 1.42D-06. 2 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 2.21D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 682 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 361.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 656.345 4.923 320.564 2.601 -1.632 107.781 1353.616 58.789 801.924 9.801 -10.795 168.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7537.300S 2018-03-26T20:06:23.000+02:00 -18.83047 -18.80968 -18.80849 -18.79651 -18.79622 -18.75297 -14.22015 -14.20843 -14.08931 -14.05516 -14.05432 -10.02308 -10.00617 -9.99566 -9.99366 -9.98214 -9.98089 -9.97720 -9.97453 -9.95733 -9.95243 -9.94333 -9.93805 -9.93269 -9.92516 -9.92237 -9.91942 -9.91632 -1.11468 -1.10503 -1.00496 -0.97135 -0.96558 -0.95625 -0.94969 -0.87816 -0.85261 -0.81688 -0.79344 -0.77065 -0.73806 -0.72103 -0.71320 -0.69036 -0.67627 -0.67018 -0.66477 -0.64107 -0.61013 -0.59556 -0.57787 -0.55921 -0.54887 -0.53962 -0.51937 -0.51126 -0.49780 -0.48813 -0.47869 -0.47683 -0.47220 -0.46768 -0.46603 -0.44468 -0.44371 -0.44118 -0.43690 -0.42911 -0.42459 -0.42252 -0.42037 -0.42013 -0.41153 -0.40092 -0.39938 -0.39191 -0.37849 -0.37734 -0.37273 -0.36053 -0.35926 -0.35276 -0.35041 -0.34209 -0.33971 -0.31702 -0.31604 -0.28958 -0.28134 -0.27979 -0.27932 -0.27418 -0.26329 -0.25958 -0.25446 -0.24425 -0.24204 -0.23554 -0.22001 -0.21861 -0.19756 -0.14825 -0.13573 -0.09326 -0.06736 -0.06192 -0.04047 -0.03049 0.00082 0.00453 0.03520 0.05273 0.06122 0.06679 0.07044 0.07352 0.07578 0.08975 0.09158 0.09742 0.09954 0.10657 0.12164 0.12344 0.13013 0.13372 0.13697 0.14178 0.14233 0.14701 0.14906 0.15036 0.15682 0.16208 0.16633 0.16800 0.17146 0.17378 0.18195 0.19472 0.19792 0.20356 0.20410 0.21519 0.22214 0.22503 0.22822 0.23854 0.24042 0.24414 0.24879 0.25006 0.25277 0.26441 0.26838 0.27291 0.27970 0.28261 0.28555 0.28760 0.29495 0.29925 0.30110 0.30688 0.31433 0.32045 0.32428 0.33257 0.33596 0.34071 0.34952 0.35224 0.35520 0.35738 0.35871 0.36650 0.36863 0.37276 0.37494 0.38046 0.38285 0.38738 0.39598 0.40658 0.41038 0.41225 0.41945 0.42763 0.44164 0.45234 0.45870 0.46080 0.46770 0.47472 0.48965 0.49074 0.49714 0.50136 0.51369 0.52989 0.54023 0.54710 0.54842 0.55751 0.56114 0.56458 0.57988 0.58235 0.59259 0.59926 0.60253 0.60706 0.61889 0.62702 0.63260 0.65295 0.65822 0.66284 0.66984 0.67389 0.68539 0.68715 0.70971 0.71891 0.72578 0.73884 0.74223 0.76292 0.76688 0.79249 0.79466 0.80402 0.81399 0.81681 0.83367 0.85212 0.86341 0.87311 0.89352 0.90342 0.91273 0.92965 0.93250 0.94350 0.95790 0.96492 0.97975 0.99268 1.01537 1.02018 1.02686 1.03846 1.05429 1.06316 1.06512 1.06970 1.08216 1.08957 1.09370 1.10765 1.11140 1.13922 1.15308 1.16508 1.18417 1.20313 1.21980 1.22183 1.25459 1.27665 1.29945 1.33949 1.35376 1.38175 1.41016 1.41985 1.42451 1.45904 1.48865 1.53398 1.57193 1.61300 1.67748 1.74672 1.75779 1.78054 22.21561 22.28162 22.39823 22.48480 22.52209 22.52935 22.54847 22.56095 22.59763 22.59899 22.61735 22.63678 22.67154 22.67918 22.71457 22.73616 22.78044 31.32943 31.35748 31.47098 31.48325 31.54353 41.45064 41.45316 41.52256 41.53039 41.54525 41.56957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.306678 -0.266646 -0.191222 -0.272393 -0.215889 -0.209016 -0.440623 -0.422113 -0.063727 0.022422 0.014738 0.426295 0.308375 -0.495181 0.054752 0.149140 -0.401552 -0.319348 0.299780 0.256330 -0.796238 -0.287484 -0.499497 0.446444 -0.370100 0.210707 -0.525999 -0.794955 0.299576 0.265436 0.243862 0.349579 0.257032 0.249134 0.272361 0.378471 0.289381 0.335452 0.290777 0.247254 0.232429 0.232029 0.239433 0.268410 0.239061 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N N N N N C C C C C C C C C C C C C C C C C -0.306678 -0.266646 -0.191222 -0.272393 -0.215889 -0.209016 -0.091044 -0.043642 -0.063727 0.022422 0.014738 0.426295 0.308375 -0.195605 0.054752 0.149140 -0.136116 -0.075486 0.299780 0.256330 -0.017711 0.001897 -0.164045 0.446444 -0.079323 0.210707 0.185712 -0.048051 0.00000 5.03965447e+00 2.05784930e+00 1.61995002e-01 6.56345082e+02 4.92283684e+00 3.20564054e+02 2.60099133e+00 -1.63184127e+00 1.07780695e+02 -80.5526 -1.7405 -0.0010 -0.0004 0.0004 2.7379 4.0219 8.4099 23.7035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -80.5523 8.3807 23.7000 33.4956 47.6923 61.6756 66.9302 70.9687 79.1084 87.9508 91.5600 114.3435 124.2772 132.3612 148.4023 155.3511 164.4557 181.8483 210.6201 226.3362 240.0878 270.9875 289.2556 304.7106 310.7268 332.7672 335.2451 365.5716 386.2082 395.9594 405.6407 446.5333 455.6803 463.9604 503.2874 513.2457 514.4572 529.3837 551.0138 578.6659 591.4147 613.2930 639.0251 642.3033 649.1772 652.3577 669.2934 704.4375 711.7370 721.9691 724.4537 751.0563 752.6671 772.6520 816.8591 839.0573 843.7273 858.7205 891.4958 904.9627 930.6456 934.2966 956.2856 964.1339 971.3976 988.6603 998.2873 1008.1207 1028.5318 1032.5948 1046.5534 1075.0568 1087.6238 1099.9577 1115.3877 1129.5272 1136.7624 1153.2681 1165.3302 1200.2918 1210.0067 1229.3773 1232.3862 1263.8724 1277.2789 1299.3498 1323.7235 1342.4223 1359.3293 1376.8892 1379.6965 1386.5779 1398.5273 1427.0678 1439.8798 1447.0313 1450.4346 1460.5723 1466.9238 1467.6188 1471.1799 1480.7893 1485.7592 1491.5193 1509.8621 1518.6052 1530.4946 1581.2145 1596.5242 1611.4630 1622.2278 1625.9668 2974.6405 2975.0339 2988.9446 3042.6788 3068.9261 3073.9011 3133.7575 3137.1246 3141.0351 3156.9064 3180.0199 3181.2747 3189.3053 3196.6102 3202.2639 3213.1949 3504.0272 1.0383 6.3784 5.8868 7.0528 5.3082 10.3404 4.0591 5.8855 5.6778 3.6629 5.4987 4.8021 3.8681 1.3994 4.6901 7.5480 5.2161 5.6565 1.8622 5.8092 1.7805 4.4051 6.2919 5.1575 6.1901 4.1301 5.1378 10.6728 5.5392 5.9705 6.8341 4.4115 3.2703 5.5139 7.0092 3.5316 4.8597 3.7576 5.2567 3.0692 4.8395 5.7584 6.2505 3.5350 7.6643 5.4302 8.9380 7.9761 4.7765 4.7680 1.2392 3.4093 12.3469 5.6650 1.4407 1.2128 4.7787 1.3748 6.4233 4.0948 1.4912 5.3975 1.3610 1.4034 2.2777 8.2827 1.7080 1.3166 1.5997 1.6666 2.2563 2.1657 3.6875 4.1448 1.2559 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