Gaussian 09 GINC-KIMIK2027 CBGUSER 000279697 EM64L-G09RevD.01 22-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 214.15859999999992 0 1 AuxInfo=1/0/N:11,9,10,13,14,7,8,12,15,5,6,16,17,4,2,3,1/E:(2,3)(6,7)/CRV:10.3,11.3,12.3,13.3,15.2,17.1/rA:38O1N2NNC3C3CCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s7;s8;s9s10;s6;s12;s13;s14;s2s6s15;s1s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22040.inp" -scrdir="/scratch/" chk=000279697.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000279697 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 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 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 3 16 17 36 17 37 38 6 7 8 12 16 9 18 19 10 20 21 11 22 23 11 24 25 26 27 13 28 29 14 30 31 15 32 33 16 34 35 1.2104 1.3817 1.3045 1.4357 1.027 1.4265 1.016 1.009 1.3494 1.51 1.5052 1.5102 1.4862 1.5355 1.1113 1.1107 1.5356 1.1124 1.1082 1.5335 1.1073 1.1056 1.5333 1.1062 1.107 1.1053 1.1069 1.5393 1.1101 1.1123 1.5334 1.1071 1.1055 1.5356 1.1085 1.1049 1.5137 1.1087 1.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 17 17 17 37 6 6 7 5 5 12 5 5 5 9 9 18 5 5 5 10 10 20 7 7 7 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 6 6 6 13 13 28 12 12 12 14 14 30 13 13 13 15 15 32 14 14 14 16 16 34 2 2 6 1 1 3 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 16 17 36 36 37 38 38 7 8 8 12 16 16 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 6 15 15 3 4 4 121.5532 115.0424 120.7143 118.1593 114.4621 119.8883 112.5954 121.9564 123.9723 114.0343 123.4347 123.9786 112.5867 112.2358 111.3911 108.1438 109.1915 109.9422 105.7239 112.3583 108.2534 112.2709 110.3356 109.055 104.2608 111.2495 109.5052 109.7407 109.755 110.1861 106.2786 111.6619 109.4755 109.4733 110.1014 109.7832 106.1941 110.3655 110.1899 109.9737 110.1882 109.8833 106.1573 113.4013 108.4185 109.7938 109.7461 109.4631 105.7293 111.6811 109.6919 109.8171 109.5894 109.9504 105.9485 110.2855 109.6371 110.5412 109.7959 110.0993 106.4065 111.4372 109.875 109.0956 109.4057 110.123 106.7933 116.7838 127.1552 116.0234 126.7264 121.1332 112.1226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 16 16 3 3 2 2 36 36 37 37 38 38 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 16 16 16 5 5 12 12 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 14 14 34 34 35 35 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 3 3 16 16 17 17 17 17 17 17 17 17 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 36 6 15 1 4 1 4 1 3 1 3 12 16 12 16 9 18 19 9 18 19 10 20 21 10 20 21 13 28 29 13 28 29 2 15 2 15 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 2 6 2 6 2 6 160.971 8.91 175.5009 -2.1649 -3.5128 178.0206 149.3009 -29.1657 12.3305 -169.1054 150.777 -30.6589 1.1271 -178.9744 178.7795 -1.3219 -131.5936 -8.8042 106.9585 50.5379 173.3273 -70.91 132.2066 -105.6975 8.845 -49.9741 72.1217 -173.3358 142.4589 -95.3919 19.6653 -37.45 84.6992 -160.2436 56.6273 -125.4427 -123.4644 54.4656 -53.4828 68.016 -175.685 -177.5055 -56.0066 60.2923 66.9291 -171.5721 -55.2731 52.5672 174.7552 -69.2168 -68.3391 53.8489 169.877 177.7102 -60.1019 55.9262 56.2798 178.1988 -65.114 -65.0733 56.8457 173.5329 178.2238 -59.8572 56.83 -55.8751 -177.7951 65.5723 -177.7028 60.3772 -56.2554 65.7299 -56.1901 -172.8227 -18.182 103.5198 -140.4286 -139.5899 -17.888 98.1636 104.794 -133.5042 -17.4526 60.7025 -60.3115 -177.3091 -61.0585 177.9275 60.9299 -177.1275 61.8584 -55.1392 -44.9017 -166.3344 76.9053 76.0176 -45.4152 -162.1754 -167.1507 71.4165 -45.3437 166.3892 -11.292 -71.9055 110.4133 45.1793 -132.5019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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= 10440 NPrTT= 52423 LenC2= 9505 LenP2D= 30827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.86D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00229 0.00431 0.00525 0.00567 0.00804 0.01035 0.01163 0.01242 0.01264 0.01307 0.01455 0.01484 0.01663 0.02164 0.02726 0.02752 0.03028 0.03131 0.03859 0.03928 0.04076 0.04288 0.04403 0.04667 0.04848 0.04919 0.04968 0.05267 0.05509 0.05590 0.05718 0.05891 0.06118 0.06157 0.06875 0.07134 0.07606 0.07809 0.07944 0.08045 0.08271 0.08349 0.09379 0.09403 0.09496 0.09556 0.09665 0.09784 0.12049 0.12069 0.12087 0.12572 0.15752 0.15957 0.16021 0.16135 0.17038 0.18748 0.20105 0.22252 0.22747 0.24421 0.24798 0.25097 0.25382 0.25735 0.27452 0.27612 0.27769 0.28163 0.28294 0.28385 0.28825 0.29370 0.30339 0.30780 0.31169 0.31663 0.32349 0.32382 0.32481 0.32525 0.32626 0.32717 0.32777 0.32805 0.32872 0.32899 0.32916 0.32930 0.33015 0.33073 0.33083 0.33111 0.33199 0.33277 0.34214 0.39490 0.41038 0.43383 0.45285 0.47117 0.48913 0.51897 0.60893 0.66339 0.90857 RFO step: Lambda=-6.72309687D-08. 1 2 3 0.00149174 0.00000147 0.00000000 0.00000121 0.00000026 0.00000026 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 A68 A69 A70 A71 A72 A73 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.37587 2.62479 2.51170 2.67451 1.94230 2.64681 1.92137 1.92377 2.61249 2.88723 2.87722 2.91838 2.81147 2.93803 2.08294 2.10268 2.93869 2.09983 2.07693 2.91837 2.09612 2.09340 2.91728 2.09230 2.09689 2.09315 2.09772 2.92141 2.09456 2.09469 2.91147 2.09569 2.09010 2.91631 2.09350 2.09015 2.89781 2.10209 2.10464 2.06005 2.07792 2.12495 2.07919 2.03014 2.16579 2.07579 2.12291 2.19354 1.96674 2.09965 2.16082 2.02269 1.97002 1.96106 1.87625 1.91479 1.87825 1.85768 1.95589 1.89471 1.94539 1.89653 1.93412 1.83199 1.93824 1.90637 1.91010 1.90894 1.93067 1.86806 1.96017 1.90135 1.90267 1.92798 1.90369 1.86541 1.92643 1.92673 1.90569 1.93031 1.90759 1.86591 1.99360 1.91181 1.90888 1.90713 1.88277 1.85438 1.90873 1.92915 1.91170 1.90303 1.94457 1.86650 1.89016 1.90889 1.95270 1.92489 1.91669 1.87073 1.97584 1.92643 1.88595 1.90866 1.90329 1.85982 2.06119 2.13063 2.09133 2.17984 2.14256 1.96058 3.07682 -0.01341 -3.11261 0.03846 -0.15252 3.01007 2.93907 -0.18152 -0.03373 3.08738 2.94348 -0.21859 0.06274 -3.07100 -3.07995 0.06950 -2.23671 -0.06021 1.97795 0.90585 3.08235 -1.16267 2.25316 -1.93526 0.07416 -0.88945 1.20532 -3.06845 3.02713 -1.11044 0.91537 -0.12172 2.02390 -2.23348 0.59225 -2.55860 -2.54180 0.59053 -0.94285 1.16396 -3.07935 3.13881 -1.03756 1.00231 1.12451 -3.05187 -1.01200 0.93043 3.07210 -1.18138 -1.16327 0.97840 3.00810 3.11565 -1.02587 1.00383 0.96315 3.10258 -1.13415 -1.14214 0.99729 3.04375 3.08769 -1.05607 0.99039 -0.96649 -3.10382 1.12966 -3.09305 1.05280 -0.99690 1.14474 -0.99259 -3.04229 -0.75444 1.34084 -2.89012 -2.90259 -0.80731 1.24491 1.37173 -2.81617 -0.76395 1.20460 -0.89372 -2.96370 -0.90662 -3.00494 1.20826 -2.96269 1.22217 -0.84781 -0.74998 -2.89595 1.35986 1.33832 -0.80765 -2.83502 -2.88698 1.25024 -0.77713 2.99982 -0.13213 -1.12760 2.02363 0.89982 -2.23213 -0.00005 0.00008 -0.00001 0.00004 0.00000 0.00004 0.00002 0.00002 0.00006 0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00005 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 -0.00003 -0.00005 -0.00006 -0.00075 -0.00072 -0.00072 -0.00086 -0.00083 -0.00082 -0.00086 -0.00084 -0.00083 -0.00003 -0.00012 -0.00009 -0.00007 -0.00016 -0.00013 -0.00010 -0.00019 -0.00016 0.00020 0.00015 0.00016 0.00024 0.00019 0.00020 0.00025 0.00020 0.00021 -0.00014 0.00037 -0.00001 0.00050 -0.00017 0.00033 0.00001 0.00014 -0.00001 0.00004 0.00002 0.00008 0.00006 0.00006 0.00012 0.00006 -0.00001 0.00002 0.00009 -0.00010 0.00000 0.00003 -0.00005 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00002 -0.00008 0.00000 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00015 -0.00002 0.00012 -0.00009 0.00005 -0.00012 -0.00006 -0.00023 0.00005 0.00018 -0.00010 -0.00006 0.00017 0.00025 -0.00012 -0.00009 0.00000 0.00002 -0.00007 0.00016 0.00001 -0.00004 0.00005 -0.00002 -0.00017 0.00003 0.00003 -0.00003 -0.00005 0.00004 -0.00003 0.00010 -0.00007 0.00000 0.00004 -0.00003 -0.00004 -0.00007 0.00002 0.00002 0.00000 0.00003 0.00000 0.00002 0.00008 -0.00006 -0.00009 0.00004 0.00001 0.00002 -0.00002 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00002 0.00008 -0.00003 -0.00004 0.00011 0.00012 -0.00006 -0.00017 0.00004 -0.00005 0.00006 -0.00016 0.00010 -0.00001 0.00005 -0.00005 -0.00059 -0.00063 -0.00066 0.00001 -0.00100 -0.00086 -0.00095 -0.00081 -0.00053 -0.00067 -0.00147 -0.00161 0.00052 0.00037 -0.00035 -0.00050 -0.00158 -0.00147 -0.00168 -0.00081 -0.00070 -0.00092 0.00164 0.00180 0.00158 0.00084 0.00100 0.00078 0.00079 0.00075 0.00077 0.00093 0.00089 0.00091 -0.00035 -0.00101 -0.00049 -0.00115 0.00033 0.00031 0.00028 0.00030 0.00029 0.00025 0.00038 0.00036 0.00033 -0.00030 -0.00023 -0.00032 -0.00044 -0.00037 -0.00046 -0.00026 -0.00019 -0.00027 0.00008 0.00005 0.00008 0.00005 0.00002 0.00004 0.00009 0.00005 0.00008 -0.00013 -0.00011 -0.00013 -0.00013 -0.00011 -0.00014 -0.00009 -0.00007 -0.00009 -0.00041 -0.00038 -0.00041 -0.00046 -0.00043 -0.00046 -0.00044 -0.00041 -0.00045 -0.00004 -0.00014 -0.00009 -0.00004 -0.00015 -0.00010 -0.00007 -0.00018 -0.00013 -0.00012 -0.00007 -0.00004 -0.00005 0.00000 0.00003 -0.00007 -0.00002 0.00001 0.00004 0.00073 0.00016 0.00084 0.00002 0.00070 2.37588 2.62492 2.51168 2.67455 1.94232 2.64689 1.92143 1.92382 2.61261 2.88729 2.87721 2.91840 2.81156 2.93793 2.08294 2.10271 2.93864 2.09986 2.07694 2.91836 2.09614 2.09340 2.91726 2.09231 2.09692 2.09316 2.09774 2.92133 2.09457 2.09473 2.91148 2.09572 2.09012 2.91631 2.09351 2.09016 2.89777 2.10210 2.10465 2.05990 2.07790 2.12506 2.07910 2.03018 2.16567 2.07573 2.12268 2.19359 1.96692 2.09955 2.16075 2.02286 1.97027 1.96094 1.87616 1.91480 1.87827 1.85761 1.95606 1.89471 1.94534 1.89658 1.93409 1.83183 1.93827 1.90640 1.91006 1.90890 1.93070 1.86804 1.96027 1.90128 1.90267 1.92803 1.90366 1.86538 1.92635 1.92675 1.90571 1.93031 1.90762 1.86592 1.99362 1.91189 1.90882 1.90704 1.88281 1.85438 1.90876 1.92913 1.91165 1.90305 1.94458 1.86650 1.89016 1.90892 1.95268 1.92497 1.91666 1.87069 1.97595 1.92655 1.88589 1.90849 1.90333 1.85976 2.06125 2.13047 2.09142 2.17983 2.14262 1.96054 3.07624 -0.01404 -3.11328 0.03847 -0.15352 3.00921 2.93812 -0.18233 -0.03426 3.08671 2.94201 -0.22020 0.06326 -3.07063 -3.08031 0.06899 -2.23829 -0.06168 1.97626 0.90504 3.08165 -1.16359 2.25480 -1.93345 0.07574 -0.88861 1.20632 -3.06767 3.02792 -1.10969 0.91614 -0.12079 2.02478 -2.23257 0.59190 -2.55961 -2.54229 0.58938 -0.94252 1.16428 -3.07907 3.13911 -1.03728 1.00256 1.12488 -3.05151 -1.01167 0.93013 3.07186 -1.18170 -1.16371 0.97802 3.00764 3.11540 -1.02606 1.00356 0.96323 3.10263 -1.13407 -1.14209 0.99731 3.04379 3.08777 -1.05602 0.99047 -0.96662 -3.10393 1.12953 -3.09319 1.05269 -0.99704 1.14465 -0.99266 -3.04239 -0.75485 1.34047 -2.89053 -2.90305 -0.80774 1.24445 1.37129 -2.81659 -0.76440 1.20457 -0.89386 -2.96380 -0.90667 -3.00509 1.20815 -2.96276 1.22200 -0.84794 -0.75011 -2.89602 1.35982 1.33827 -0.80765 -2.83499 -2.88705 1.25022 -0.77712 2.99987 -0.13140 -1.12744 2.02447 0.89984 -2.23143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000013 0.008336 0.001492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.420517e-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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 3 16 17 36 17 37 38 6 7 8 12 16 9 18 19 10 20 21 11 22 23 11 24 25 26 27 13 28 29 14 30 31 15 32 33 16 34 35 1.2573 1.389 1.3291 1.4153 1.0278 1.4006 1.0167 1.018 1.3825 1.5279 1.5226 1.5443 1.4878 1.5547 1.1022 1.1127 1.5551 1.1112 1.0991 1.5443 1.1092 1.1078 1.5438 1.1072 1.1096 1.1076 1.1101 1.5459 1.1084 1.1085 1.5407 1.109 1.106 1.5432 1.1078 1.1061 1.5335 1.1124 1.1137 -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 = 0.0001|-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 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 3 2 2 17 17 17 37 6 6 7 5 5 12 5 5 5 9 9 18 5 5 5 10 10 20 7 7 7 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 6 6 6 13 13 28 12 12 12 14 14 30 13 13 13 15 15 32 14 14 14 16 16 34 2 2 6 1 1 3 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 16 17 36 36 37 38 38 7 8 8 12 16 16 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 6 15 15 3 4 4 118.0324 119.0561 121.7505 119.1291 116.3182 124.0908 118.9338 121.6339 125.6803 112.6858 120.301 123.8057 115.8919 112.8737 112.3607 107.5009 109.7095 107.616 106.4373 112.0643 108.5587 111.4625 108.6634 110.8168 104.9654 111.0528 109.2268 109.4405 109.3744 110.619 107.0322 112.3094 108.9395 109.0151 110.4654 109.0735 106.8803 110.3761 110.3933 109.1877 110.5987 109.297 106.909 114.225 109.5386 109.3708 109.2707 107.8746 106.248 109.3623 110.5319 109.5326 109.0354 111.4155 106.9425 108.2985 109.3715 111.8815 110.2882 109.8184 107.1851 113.2074 110.3762 108.057 109.358 109.0507 106.5596 118.0975 122.0761 119.8241 124.8956 122.7598 112.3332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 16 16 3 3 2 2 36 36 37 37 38 38 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 16 16 16 5 5 12 12 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 14 14 34 34 35 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 3 3 16 16 17 17 17 17 17 17 17 17 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 17 36 6 15 1 4 1 4 1 3 1 3 12 16 12 16 9 18 19 9 18 19 10 20 21 10 20 21 13 28 29 13 28 29 2 15 2 15 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 2 6 2 6 2 176.2889 -0.7685 -178.3397 2.2036 -8.739 172.4643 168.3966 -10.4001 -1.9327 176.8937 168.6492 -12.5244 3.5947 -175.9551 -176.4684 3.9818 -128.1542 -3.4499 113.3281 51.9014 176.6057 -66.6163 129.0968 -110.882 4.2492 -50.9615 69.0598 -175.809 173.4417 -63.6234 52.4469 -6.9742 115.9608 -127.9689 33.9335 -146.5971 -145.6344 33.835 -54.0212 66.6901 -176.4337 179.8408 -59.4479 57.4283 64.4295 -174.8592 -57.9831 53.3099 176.0182 -67.6883 -66.6502 56.0581 172.3515 178.5137 -58.778 57.5154 55.1845 177.7648 -64.9818 -65.4397 57.1406 174.394 176.9114 -60.5084 56.745 -55.3759 -177.8357 64.7248 -177.219 60.3212 -57.1183 65.5888 -56.871 -174.3105 -43.2261 76.8247 -165.5916 -166.3063 -46.2555 71.3282 78.5944 -161.3548 -43.7711 69.0187 -51.2061 -169.8076 -51.9457 -172.1705 69.228 -169.7498 70.0254 -48.5761 -42.9709 -165.9256 77.9144 76.6799 -46.2747 -162.4348 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.15859999999992 AuxInfo=1/0/N:11,9,10,13,14,7,8,12,15,5,6,16,17,4,2,3,1/E:(2,3)(6,7)/CRV:10.3,11.3,12.3,13.3,15.2,17.1/rA:38O1N2NNC3C3CCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s7;s8;s9s10;s6;s12;s13;s14;s2s6s15;s1s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.759564 0.000000 2.367359 1.381687 0.000000 2.299001 3.627955 2.374599 0.000000 5.005787 3.028773 4.376428 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5.801080 4.483896 6.797762 1.774008 0.000000 4.132882 3.291738 4.439226 6.118316 2.151708 3.226472 2.848499 1.111181 3.425490 2.181505 2.861766 4.556905 5.786187 5.986663 5.217191 3.720362 4.721735 3.855260 2.670075 0.000000 3.430645 2.230629 3.208637 5.010222 2.179606 2.734028 3.497046 1.099064 3.989465 2.200236 3.526767 4.266718 5.189525 4.957111 3.986611 2.674571 3.685155 4.352218 3.820696 1.753114 0.000000 7.618306 5.606008 6.842326 9.004908 2.869049 3.730060 2.187100 3.398932 1.109220 2.816374 2.179880 4.067611 5.396676 5.576815 5.794503 4.944806 7.733602 2.514144 3.086598 4.100396 4.223498 0.000000 8.242828 6.455858 7.792111 9.903520 3.513564 4.588852 2.188802 3.993824 1.107777 3.503754 2.194776 4.813963 6.303559 6.824227 7.015764 5.953934 8.550076 2.503733 2.479849 4.253367 5.036251 1.782519 0.000000 5.276581 4.750233 5.632545 7.105560 3.495470 4.624933 3.965185 2.182172 3.502241 1.107200 2.191876 5.945792 7.138280 6.943827 6.242355 5.031837 5.847042 5.017053 4.176756 2.475265 2.519916 3.831090 4.356081 0.000000 5.809489 4.456721 5.410340 7.230166 2.856681 3.758874 3.377622 2.184953 2.813218 1.109629 2.175778 4.893207 5.995913 5.668282 5.233655 4.281653 6.020473 4.216524 4.045815 3.092083 2.514266 2.639517 3.829709 1.780636 0.000000 7.563159 6.399691 7.531470 9.338068 4.010865 5.268847 3.519651 3.534897 2.191801 2.193912 1.107648 6.091139 7.480341 7.542044 7.341966 6.228506 8.027729 4.354256 3.815969 3.866656 4.370857 2.505203 2.545063 2.543823 2.501633 0.000000 6.716074 5.737136 6.947632 8.702825 3.386058 4.767006 2.829706 2.852180 2.178090 2.179000 1.110065 5.668262 7.145562 7.452101 7.106017 5.761893 7.324375 3.821397 2.623165 2.692384 3.851069 3.092425 2.503729 2.504624 3.090557 1.781676 0.000000 6.765514 4.192919 5.381038 7.616997 2.869391 2.181394 2.938705 4.337517 4.325745 5.369205 5.422551 1.108394 2.179337 3.468638 3.902957 3.268674 6.514638 2.292066 3.336784 4.666160 4.757627 4.455596 4.792746 6.354903 5.515538 6.372763 5.701820 0.000000 7.248700 4.521641 5.672055 8.007270 2.793968 2.179276 2.834480 4.249579 3.716081 4.878280 4.936408 1.108462 2.161150 2.892178 3.680259 3.342034 6.923125 2.162604 3.717207 4.933328 4.663400 3.409165 4.273456 5.952917 4.695345 5.693967 5.535183 1.773343 0.000000 6.557536 3.948551 4.603198 6.628367 4.307627 2.998806 5.022735 5.517371 6.320463 6.719171 7.220172 2.195999 1.108991 2.172117 2.655096 2.947686 5.887104 4.567939 5.510191 5.971913 5.449124 6.226032 6.984192 7.599676 6.650774 8.154159 7.616086 2.442104 3.073099 0.000000 7.939304 5.162759 5.939135 8.088029 4.685080 3.523245 5.039276 6.072635 6.089523 6.968543 7.242107 2.180968 1.106036 2.200320 3.475136 3.923522 7.300551 4.322920 5.732137 6.691702 6.182582 5.770909 6.620373 7.973697 6.730659 8.037313 7.788937 2.586195 2.387615 1.779904 0.000000 6.935890 4.239762 4.847120 6.988915 4.060390 2.993884 4.863557 5.047352 5.501928 5.667180 6.312320 2.677535 2.175605 1.107830 2.189636 2.966566 6.235785 4.586458 5.812496 5.967830 4.896710 4.910299 6.322623 6.569275 5.105457 6.949826 7.100758 3.747606 2.633157 3.084530 2.600489 0.000000 7.210150 4.640971 4.895602 6.770628 5.281810 3.979288 6.188447 6.263349 7.065582 7.134344 7.867134 3.493678 2.206185 1.106059 2.182291 3.502950 6.291811 5.835001 6.995465 7.052060 5.954250 6.587500 7.865707 7.973126 6.668096 8.593462 8.553244 4.346404 3.817177 2.597429 2.503888 1.781775 0.000000 5.054809 2.856186 2.831779 4.692277 4.328396 3.306572 5.668435 4.704476 6.396198 5.562800 6.695211 3.913636 3.466257 2.194179 1.112379 2.172489 4.150106 5.799160 6.417827 5.528487 4.040952 6.024382 7.413003 6.151975 5.094768 7.403736 7.362430 4.870428 4.382402 3.735328 4.348751 2.454992 2.608048 0.000000 5.016663 2.770731 2.687033 4.482167 4.636944 3.375874 5.916321 5.248107 6.993611 6.439685 7.440113 3.670900 2.870466 2.165061 1.113728 2.169512 4.026115 5.896433 6.477151 5.824614 4.674029 6.810594 7.922895 7.072895 6.220382 8.309068 7.926859 4.353155 4.475551 2.596909 3.796208 3.076290 2.399201 1.784370 0.000000 3.259727 2.118531 1.027823 2.487639 4.891790 4.053287 6.388146 4.863267 7.317746 6.033720 7.319699 5.002397 4.703538 3.942139 2.420935 2.571992 2.115577 6.721093 6.813619 5.314346 3.956730 7.257764 8.352218 6.351537 5.905678 8.152980 7.714046 5.645083 5.796630 4.460592 5.739059 4.529897 4.319164 2.285451 2.121571 0.000000 2.536155 4.457004 3.261194 1.016747 7.249725 6.871216 8.705512 6.608105 9.545197 7.680334 9.070674 8.067832 8.007354 7.422067 5.890431 5.584005 2.063565 9.304654 8.804754 6.603735 5.610426 9.730084 10.561215 7.510053 7.828542 9.854101 9.172371 8.486048 8.920089 7.589253 9.074106 7.973877 7.786866 5.670035 5.495018 3.496340 0.000000 3.256875 3.933367 2.562224 1.018013 6.880565 6.195603 8.376646 6.568461 9.310696 7.725697 9.095220 7.180682 6.834987 6.139231 4.671606 4.761511 2.143952 8.802265 8.629975 6.772418 5.574096 9.356807 10.343315 7.787330 7.713605 9.914745 9.343983 7.685742 8.044355 6.388932 7.842572 6.786971 6.335667 4.455865 4.102213 2.304766 1.752612 0.000000 0.5488167 0.3065499 0.2112525 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= 209 209 209 209 209 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= 10440 NPrTT= 52423 LenC2= 9472 LenP2D= 30654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.11D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 207 207 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -745.998292612214 -745.922526251155 0.075766361059 -746.298665758235 -0.376139507080 -746.271664584274 0.027001173961 -746.392640159490 -0.120975575215 -746.432664501326 -0.040024341837 -746.433167894530 -0.000503393203 -746.433694150220 -0.000526255691 -746.433713501761 -0.000019351541 -746.433715782001 -0.000002280240 -746.433809902402 -0.000094120401 -746.433810014884 -0.000000112482 -746.433810054813 -0.000000039929 -746.433810151361 -0.000000096547 -746.433810158731 -0.000000007370 -746.433810159035 -0.000000000304 -746.433810159089 -0.000000000054 -746.433810159055 0.000000000034 -746.433810159 18 7.432385195082e+02 -4.213634876656e+03 1.486451007568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.63564055e-01 -1.63336936e+00 7.12470939e-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 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 1 1 1 1 0.031813152 0.050882425 -0.021925867 -0.000360105 0.009651691 -0.012105315 -0.002799689 0.010455452 0.008086426 0.008470749 -0.003036712 -0.005469177 0.006275025 0.010207624 -0.001788467 -0.009957402 -0.011152461 0.003269120 0.004347173 -0.007209274 -0.006999080 -0.013478820 0.006472392 0.002611928 0.008214137 0.001646453 -0.000866651 0.000624843 0.007288313 0.003027617 0.004796688 0.003343670 0.004826020 0.012480430 -0.002285871 -0.008595532 -0.002451674 -0.010995579 -0.001425930 0.003770820 -0.003696040 0.005989303 -0.008221235 -0.002283395 0.002323322 0.007402540 -0.003073390 -0.001003126 -0.040264890 -0.049456462 0.021947893 -0.000131860 0.006499872 0.000171521 0.001772972 0.002003277 0.000274243 0.002344331 0.000756024 0.001522144 0.002799482 -0.002090352 -0.003373924 -0.001247042 -0.000363164 0.001365970 0.001475913 -0.000047978 -0.000994355 -0.000627123 0.000980359 0.000100000 0.000920785 -0.001854185 0.000730892 0.001464567 0.000590275 0.001245943 -0.001047282 0.000116296 -0.002162781 0.000582343 -0.001016531 0.000007128 -0.006679284 -0.002109860 0.000263172 -0.002004350 -0.000653790 0.001621516 -0.000118131 -0.000809554 0.000063122 -0.000166753 0.000607749 -0.001171077 -0.000831305 -0.000541629 0.000868088 -0.001435583 0.000601572 0.001471714 -0.002123810 -0.001698414 -0.000044616 -0.004488917 -0.001903208 0.001118764 0.001536983 0.007972417 0.002279588 -0.002657677 -0.013798013 0.002740462 0.050882425 0.009883728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.449302798262 -746.449339184549 -0.000036386287 -746.449419802854 -0.000080618305 -746.449418127983 0.000001674870 -746.449420275098 -0.000002147114 -746.449420282866 -0.000000007768 -746.449420304880 -0.000000022014 -746.449420309543 -0.000000004663 -746.449420309648 -0.000000000105 -746.449420309683 -0.000000000035 -746.449420309695 -0.000000000012 -746.449420310 11 7.426637919766e+02 -4.190201751274e+03 1.475115927697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.37118 -0.11613 0.01985 -0.23853 -0.08048 -0.02831 0.46819 -0.10766 -0.00992 0.00132 -0.00551 0.01186 0.00771 0.00113 -0.00415 0.01054 0.00259 0.00060 0.00503 0.00655 -0.00377 -0.02082 0.01101 0.03405 -0.00532 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 0.85919 0.97646 0.84142 1.27141 1.05197 1.05724 0.42937 0.26699 0.36891 1.15993 0.82999 0.89949 0.82054 0.82219 1.08938 0.94538 -0.02721 0.20180 0.26210 1.15917 0.83117 0.83068 0.70280 0.93210 1.02209 1.14221 0.15616 0.22185 0.40957 1.15909 0.83138 0.82057 0.72245 0.95425 0.99419 1.20016 0.20399 0.21915 0.54670 1.17446 0.81386 0.75046 0.46548 0.87945 0.90880 0.74981 -0.07433 -0.14499 0.13455 1.17436 0.81383 0.74145 0.48522 0.87180 0.90129 0.81090 -0.04576 -0.11778 0.22087 1.17425 0.81415 0.71928 0.68924 0.86650 0.92488 0.88590 0.10894 0.21612 0.18037 1.17423 0.81414 0.72022 0.67852 0.92836 0.86265 0.89266 0.16667 0.13126 0.18312 1.17432 0.81425 0.72418 0.62412 0.88807 0.86835 0.89120 0.15477 0.08733 0.16435 1.17431 0.81424 0.72285 0.62759 0.85721 0.90897 0.88369 0.04957 0.19549 0.16812 1.17430 0.81427 0.72343 0.62638 0.87612 0.86945 0.90756 0.10568 0.11372 0.17796 1.17427 0.81416 0.72127 0.66095 0.89392 0.85422 0.91844 0.17304 0.09912 0.21712 1.17429 0.81422 0.72122 0.63988 0.89546 0.89017 0.87210 0.14852 0.16459 0.11050 1.17429 0.81422 0.72232 0.63803 0.88756 0.88305 0.88666 0.13511 0.15477 0.11946 1.17426 0.81418 0.72033 0.65948 0.89554 0.87550 0.90403 0.17902 0.11349 0.19418 1.17438 0.81390 0.75716 0.43757 0.90115 0.84588 0.81165 -0.03509 0.10627 0.17141 1.17451 0.81457 0.79847 0.10401 0.84391 0.85293 0.78860 0.10951 0.08453 0.13971 0.52004 0.24201 0.50908 0.28078 0.50846 0.28155 0.51122 0.21524 0.51332 0.28944 0.51547 0.28643 0.51497 0.27986 0.51368 0.29191 0.51523 0.28125 0.51304 0.29815 0.51254 0.25885 0.51390 0.27998 0.51368 0.28570 0.51506 0.27491 0.51319 0.27925 0.51512 0.27573 0.50919 0.25757 0.51055 0.28944 0.49713 0.21271 0.48798 0.17076 0.49449 0.20729 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 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 H H H H -0.255509 -0.003601 -0.407794 -0.651947 0.342440 0.143813 -0.579622 -0.551835 -0.390926 -0.402045 -0.388876 -0.526503 -0.430948 -0.415463 -0.530005 0.015728 0.289245 0.237950 0.210140 0.209994 0.273531 0.197243 0.198094 0.205176 0.194416 0.203518 0.188808 0.228615 0.206118 0.200615 0.210027 0.207561 0.209146 0.233241 0.200014 0.290152 0.341261 0.298226 0.00000 -5.98808555e-01 -1.91368216e+00 8.93201350e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5220 -4.8641 2.2703 5.5794 -77.8252 -105.7787 -104.3327 9.9535 -7.9572 1.1007 18.1537 -9.7998 -8.3539 9.9535 -7.9572 1.1007 -176.2408 -21.5404 -24.4697 9.9233 -9.8225 11.0604 0.0761 -1.0414 -1.4684 -4.7256 -3203.8828 -2414.9400 -377.1446 -131.4891 -69.3249 -12.5886 10.0483 23.0060 -4.8977 -1093.7778 -783.2844 -465.3825 5.7920 -17.7451 -4.3745 0 -746.4494203 5.213E-9 2.31E-5 13.4968304,-7.2859295,-6.210901,7.4001807,-5.9160118,0.818378 C01 [X(C13H21N3O1)] -0.5988086 -1.9136822 0.8932013 @ -0.000011135 -0.000045244 0.000022902 0.000075762 0.000014778 -0.000027171 -0.000047179 -0.000071173 0.000052372 -0.000008452 0.000012093 0.000024756 -0.000011614 0.000076573 0.000034188 0.000012048 -0.000085952 -0.000046712 0.000038629 -0.000004497 0.000007605 -0.000002211 -0.000000911 0.000005290 -0.000010636 -0.000003196 -0.000021567 0.000018929 0.000001498 -0.000014603 -0.000007231 0.000003479 0.000010519 0.000000962 -0.000014389 -0.000000040 0.000008156 0.000021304 -0.000012981 -0.000003462 0.000014235 0.000005870 0.000022414 -0.000024873 -0.000032289 -0.000037410 0.000038234 0.000052017 0.000028592 0.000067686 -0.000050379 -0.000008553 0.000002762 -0.000002534 -0.000004769 0.000004584 -0.000004011 -0.000010608 0.000005510 -0.000004360 0.000000949 -0.000002160 0.000001887 0.000003433 0.000002465 0.000004488 -0.000000298 0.000003744 -0.000002118 -0.000009743 0.000000645 0.000000759 -0.000004752 -0.000003313 0.000005702 -0.000003277 0.000005094 0.000004150 -0.000001696 0.000006022 -0.000003730 -0.000000929 -0.000006472 -0.000004133 0.000007586 0.000015312 0.000001679 -0.000000453 -0.000001067 -0.000007875 0.000011852 0.000000633 -0.000001118 0.000005354 -0.000009983 -0.000000892 0.000000667 -0.000006744 -0.000005530 -0.000008678 0.000015832 -0.000000467 0.000002971 -0.000002823 -0.000000422 -0.000013535 0.000002087 0.000005373 -0.000026600 0.000000890 0.000010420 -0.000005084 -0.000032661 -0.000007044 214.15859999999992 AuxInfo=1/0/N:11,9,10,13,14,7,8,12,15,5,6,16,17,4,2,3,1/E:(2,3)(6,7)/CRV:10.3,11.3,12.3,13.3,15.2,17.1/rA:38O1N2NNC3C3CCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s7;s8;s9s10;s6;s12;s13;s14;s2s6s15;s1s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000279697 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:11,9,10,13,14,7,8,12,15,5,6,16,17,4,2,3,1/E:(2,3)(6,7)/CRV:10.3,11.3,12.3,13.3,15.2,17.1/rA:38O1N2NNC3C3CCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s7;s8;s9s10;s6;s12;s13;s14;s2s6s15;s1s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26143.inp" -scrdir="/scratch/" chk=000279697-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 000279697 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 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 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000120 0.000037 0.047486 0.015501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.973218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1225.9726026420 212 492 212 64 64 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 0 214.15859999999992 AuxInfo=1/0/N:11,9,10,13,14,7,8,12,15,5,6,16,17,4,2,3,1/E:(2,3)(6,7)/CRV:10.3,11.3,12.3,13.3,15.2,17.1/rA:38O1N2NNC3C3CCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s7;s8;s9s10;s6;s12;s13;s14;s2s6s15;s1s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.820234 0.000000 2.370578 1.388977 0.000000 2.334145 3.625881 2.339089 0.000000 5.115395 2.961526 4.319696 6.509862 0.000000 5.076283 2.417165 3.693075 6.013085 1.382471 0.000000 6.469701 4.444399 5.820813 7.993269 1.527856 2.541898 0.000000 4.305717 2.939439 4.122631 6.013548 1.522559 2.585502 2.539073 0.000000 7.277143 5.461298 6.768301 8.876434 2.568700 3.699298 1.554740 2.989526 0.000000 5.439784 4.322225 5.377150 7.145828 2.552515 3.723611 2.961979 1.555088 2.535415 0.000000 6.726736 5.460347 6.657726 8.526772 2.997216 4.316516 2.554843 2.573736 1.544333 1.543757 0.000000 6.452824 3.710507 4.846586 7.154838 2.539807 1.544341 2.964332 3.987473 4.166116 4.942684 5.200217 0.000000 6.834879 4.059562 4.848633 7.028663 3.876625 2.595030 4.500547 5.174620 5.636986 6.187744 6.625515 1.545944 0.000000 6.521817 3.814543 4.318910 6.415694 4.177833 2.889865 5.103564 5.193402 5.999880 6.078193 6.785108 2.518527 1.540681 0.000000 5.057777 2.506552 2.797631 4.889000 3.841742 2.614235 5.116480 4.492246 6.061541 5.546058 6.525970 3.030495 2.499661 1.543243 0.000000 4.140272 1.329133 2.330475 4.667394 2.532467 1.487767 3.936790 3.099474 4.981438 4.347717 5.314404 2.570031 2.834173 2.568691 1.533457 0.000000 1.257255 2.416971 1.415289 1.400633 5.193259 4.832198 6.655148 4.651512 7.538609 5.844225 7.180623 6.089832 6.204041 5.733995 4.211280 3.619273 0.000000 7.193797 4.907840 6.270274 8.526248 2.197872 2.677741 1.102243 3.506361 2.188161 3.972633 3.507360 2.471468 3.985086 4.811625 5.129692 4.164695 7.242938 0.000000 6.452954 4.751981 6.129163 8.169398 2.143569 3.193163 1.112689 2.813739 2.168496 3.356433 2.804743 3.653034 5.172905 5.916226 5.801080 4.483896 6.797762 1.774008 0.000000 4.132881 3.291738 4.439225 6.118315 2.151708 3.226472 2.848499 1.111181 3.425490 2.181504 2.861766 4.556905 5.786187 5.986662 5.217191 3.720362 4.721734 3.855260 2.670075 0.000000 3.430645 2.230629 3.208637 5.010222 2.179606 2.734029 3.497046 1.099063 3.989464 2.200235 3.526767 4.266718 5.189525 4.957111 3.986611 2.674571 3.685154 4.352217 3.820696 1.753113 0.000000 7.618306 5.606008 6.842326 9.004908 2.869049 3.730060 2.187099 3.398933 1.109220 2.816375 2.179881 4.067610 5.396676 5.576815 5.794503 4.944807 7.733601 2.514143 3.086598 4.100396 4.223498 0.000000 8.242827 6.455858 7.792111 9.903520 3.513564 4.588851 2.188801 3.993824 1.107776 3.503754 2.194776 4.813962 6.303558 6.824227 7.015764 5.953934 8.550075 2.503733 2.479848 4.253367 5.036250 1.782518 0.000000 5.276580 4.750232 5.632544 7.105560 3.495471 4.624934 3.965185 2.182172 3.502242 1.107200 2.191877 5.945793 7.138280 6.943827 6.242356 5.031838 5.847041 5.017054 4.176757 2.475265 2.519915 3.831091 4.356082 0.000000 5.809490 4.456721 5.410340 7.230166 2.856682 3.758875 3.377622 2.184953 2.813218 1.109630 2.175777 4.893207 5.995912 5.668281 5.233655 4.281654 6.020473 4.216524 4.045815 3.092084 2.514266 2.639517 3.829708 1.780637 0.000000 7.563159 6.399691 7.531470 9.338069 4.010865 5.268847 3.519650 3.534897 2.191801 2.193912 1.107648 6.091139 7.480341 7.542044 7.341966 6.228506 8.027729 4.354255 3.815968 3.866656 4.370856 2.505203 2.545063 2.543824 2.501633 0.000000 6.716074 5.737136 6.947632 8.702825 3.386057 4.767005 2.829705 2.852181 2.178089 2.179000 1.110064 5.668261 7.145562 7.452101 7.106017 5.761893 7.324375 3.821396 2.623165 2.692385 3.851069 3.092425 2.503729 2.504625 3.090557 1.781676 0.000000 6.765514 4.192919 5.381038 7.616996 2.869390 2.181393 2.938706 4.337517 4.325745 5.369205 5.422551 1.108394 2.179337 3.468638 3.902957 3.268674 6.514637 2.292066 3.336783 4.666159 4.757627 4.455596 4.792746 6.354903 5.515538 6.372763 5.701820 0.000000 7.248700 4.521642 5.672055 8.007270 2.793967 2.179276 2.834480 4.249579 3.716081 4.878280 4.936408 1.108462 2.161149 2.892178 3.680259 3.342034 6.923125 2.162604 3.717206 4.933328 4.663400 3.409165 4.273456 5.952918 4.695345 5.693967 5.535183 1.773343 0.000000 6.557535 3.948552 4.603198 6.628367 4.307627 2.998806 5.022736 5.517372 6.320464 6.719172 7.220173 2.195999 1.108992 2.172117 2.655097 2.947686 5.887104 4.567939 5.510191 5.971913 5.449125 6.226032 6.984192 7.599677 6.650774 8.154159 7.616086 2.442104 3.073099 0.000000 7.939304 5.162759 5.939135 8.088029 4.685079 3.523244 5.039276 6.072636 6.089523 6.968543 7.242107 2.180968 1.106036 2.200320 3.475136 3.923522 7.300551 4.322919 5.732136 6.691702 6.182582 5.770909 6.620372 7.973697 6.730658 8.037313 7.788936 2.586196 2.387615 1.779904 0.000000 6.935890 4.239762 4.847120 6.988915 4.060390 2.993884 4.863557 5.047352 5.501928 5.667180 6.312320 2.677536 2.175605 1.107830 2.189636 2.966566 6.235785 4.586457 5.812495 5.967829 4.896710 4.910298 6.322622 6.569275 5.105456 6.949825 7.100758 3.747606 2.633156 3.084530 2.600489 0.000000 7.210150 4.640972 4.895603 6.770628 5.281810 3.979288 6.188447 6.263349 7.065582 7.134344 7.867134 3.493678 2.206185 1.106059 2.182291 3.502950 6.291811 5.835001 6.995464 7.052060 5.954251 6.587500 7.865706 7.973126 6.668096 8.593462 8.553244 4.346404 3.817176 2.597428 2.503888 1.781775 0.000000 5.054808 2.856186 2.831779 4.692277 4.328396 3.306572 5.668435 4.704475 6.396198 5.562799 6.695211 3.913636 3.466257 2.194179 1.112379 2.172489 4.150106 5.799159 6.417826 5.528487 4.040952 6.024382 7.413003 6.151974 5.094767 7.403736 7.362429 4.870428 4.382402 3.735328 4.348751 2.454992 2.608049 0.000000 5.016663 2.770732 2.687034 4.482167 4.636945 3.375875 5.916322 5.248108 6.993612 6.439686 7.440114 3.670901 2.870467 2.165061 1.113728 2.169512 4.026115 5.896433 6.477151 5.824614 4.674030 6.810594 7.922895 7.072895 6.220383 8.309069 7.926860 4.353155 4.475551 2.596909 3.796208 3.076291 2.399201 1.784370 0.000000 3.259726 2.118530 1.027824 2.487639 4.891791 4.053288 6.388146 4.863267 7.317746 6.033720 7.319699 5.002398 4.703538 3.942139 2.420935 2.571992 2.115577 6.721093 6.813619 5.314346 3.956730 7.257765 8.352218 6.351537 5.905679 8.152981 7.714046 5.645083 5.796630 4.460592 5.739059 4.529898 4.319165 2.285452 2.121571 0.000000 2.536155 4.457003 3.261194 1.016747 7.249725 6.871217 8.705512 6.608104 9.545196 7.680333 9.070674 8.067833 8.007354 7.422066 5.890431 5.584005 2.063565 9.304654 8.804754 6.603734 5.610426 9.730084 10.561215 7.510053 7.828542 9.854101 9.172371 8.486048 8.920089 7.589253 9.074106 7.973877 7.786866 5.670034 5.495018 3.496340 0.000000 3.256875 3.933367 2.562224 1.018013 6.880566 6.195604 8.376646 6.568460 9.310696 7.725697 9.095219 7.180683 6.834987 6.139231 4.671607 4.761511 2.143952 8.802265 8.629975 6.772418 5.574097 9.356807 10.343315 7.787330 7.713605 9.914745 9.343983 7.685742 8.044355 6.388932 7.842573 6.786972 6.335668 4.455865 4.102213 2.304766 1.752612 0.000000 C13H21N3O 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 0 214.15859999999992 AuxInfo=1/0/N:11,9,10,13,14,7,8,12,15,5,6,16,17,4,2,3,1/E:(2,3)(6,7)/CRV:10.3,11.3,12.3,13.3,15.2,17.1/rA:38O1N2NNC3C3CCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s7;s8;s9s10;s6;s12;s13;s14;s2s6s15;s1s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5488167 0.3065499 0.2112525 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= 10440 NPrTT= 52423 LenC2= 9472 LenP2D= 30654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.11D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 207 207 207 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -746.018520186563 -745.855736028646 0.162784157917 -746.295822948390 -0.440086919744 -746.314580818192 -0.018757869801 -746.410323964080 -0.095743145889 -746.446923296626 -0.036599332545 -746.449104588275 -0.002181291649 -746.449362427207 -0.000257838933 -746.449394752734 -0.000032325527 -746.449398909231 -0.000004156497 -746.449396672153 0.000002237078 -746.449395971164 0.000000700989 -746.449396977663 -0.000001006499 -746.449396975768 0.000000001895 -746.449396988742 -0.000000012974 -746.449396989903 -0.000000001161 -746.449396990022 -0.000000000118 -746.449396990010 0.000000000012 -746.449396990026 -0.000000000016 -746.449396990 19 7.426638194509e+02 -4.190201695149e+03 1.475115876066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737094. 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= 22578 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= 9.47D-15 1.00D-09 XBig12= 4.34D+02 1.68D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.42D+02 2.55D+00. 114 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 2.76D-01 7.23D-02. 114 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.52D-04 1.08D-03. 56 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 1.25D-08 8.33D-06. 6 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 7.20D-13 9.39D-08. 1 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 5.00D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 519 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.932 -0.598 183.705 8.149 5.196 113.985 376.034 -0.924 314.253 14.907 25.688 198.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2769S 2018-03-22T10:13:09.000+01:00 -18.72086 -14.04977 -14.02015 -14.01662 -10.02316 -9.93475 -9.91275 -9.90147 -9.89729 -9.89588 -9.89517 -9.89356 -9.88439 -9.88405 -9.87869 -9.87548 -9.86733 -0.95896 -0.90630 -0.82838 -0.77612 -0.74112 -0.73224 -0.69049 -0.65749 -0.65404 -0.62561 -0.57779 -0.56161 -0.54129 -0.53017 -0.51485 -0.50960 -0.49447 -0.47767 -0.44546 -0.43758 -0.42385 -0.39921 -0.38990 -0.38339 -0.37799 -0.37392 -0.36920 -0.35801 -0.35367 -0.34436 -0.33469 -0.32919 -0.31963 -0.31887 -0.30273 -0.29464 -0.28850 -0.28278 -0.27894 -0.27236 -0.25946 -0.24662 -0.22355 -0.21929 -0.20908 -0.20170 -0.16906 -0.05451 0.01373 0.02901 0.03461 0.07848 0.08225 0.09625 0.10226 0.10515 0.11418 0.11803 0.12320 0.12810 0.13484 0.13591 0.14580 0.15115 0.15269 0.15982 0.16297 0.16775 0.17393 0.17712 0.18298 0.18678 0.19116 0.19809 0.20196 0.20935 0.21130 0.21738 0.22527 0.23087 0.23253 0.24196 0.24909 0.25391 0.26315 0.27338 0.28284 0.29165 0.29826 0.30617 0.30968 0.31699 0.31760 0.32490 0.32755 0.33046 0.34293 0.35468 0.36134 0.37776 0.38270 0.39120 0.40067 0.40444 0.41909 0.42667 0.43344 0.44311 0.44549 0.45010 0.45201 0.45605 0.47456 0.48057 0.48237 0.48795 0.50373 0.51018 0.51833 0.53155 0.54182 0.55485 0.56292 0.57850 0.58133 0.59515 0.60701 0.62799 0.65850 0.68232 0.70587 0.72296 0.74314 0.75188 0.76920 0.79830 0.80592 0.81059 0.86094 0.86939 0.88081 0.89095 0.90086 0.92623 0.93681 0.95453 0.96455 0.97384 0.99116 0.99480 1.01931 1.04266 1.05467 1.07065 1.09545 1.11088 1.11661 1.12137 1.13394 1.14572 1.15908 1.17075 1.18500 1.19620 1.20960 1.22636 1.25235 1.28009 1.31399 1.32815 1.34970 1.40165 1.41229 1.43115 1.45668 1.50426 1.56318 1.67497 22.35710 22.40746 22.54160 22.58094 22.60614 22.63149 22.64065 22.65813 22.67920 22.68155 22.69635 22.72555 22.82342 31.43487 31.45205 31.56307 41.55383 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 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 H H H H -0.255489 -0.003592 -0.407823 -0.651934 0.342443 0.143874 -0.579698 -0.551771 -0.390872 -0.402073 -0.388828 -0.526459 -0.430998 -0.415479 -0.529937 0.015652 0.289214 0.237963 0.210140 0.209969 0.273516 0.197216 0.198078 0.205180 0.194414 0.203508 0.188789 0.228596 0.206110 0.200630 0.210036 0.207567 0.209152 0.233242 0.200006 0.290171 0.341262 0.298223 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 O N N N C C C C C C C C C C C C C -0.255489 -0.003592 -0.117652 -0.012449 0.342443 0.143874 -0.131594 -0.068286 0.004423 -0.002479 0.003468 -0.091753 -0.020332 0.001240 -0.096689 0.015652 0.289214 0.00000 6.79640327e-01 1.89163543e+00 8.82129595e-01 2.28932250e+02 -5.98156066e-01 1.83705221e+02 8.14910721e+00 5.19594313e+00 1.13984504e+02 -10.5403 -8.0440 -6.5117 -0.0010 -0.0008 -0.0008 28.3003 42.1222 47.8491 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 28.1745 41.8547 47.8206 63.8131 89.9034 97.0437 134.7872 154.4941 194.6640 222.0621 256.0964 265.8132 284.6573 305.4260 321.7392 347.0986 401.6824 416.4831 431.6630 449.1922 467.6256 470.8048 492.3224 518.2135 533.2521 558.2819 576.2174 591.7273 667.0991 708.1343 718.4577 773.1676 791.3708 829.8084 847.0115 853.5593 881.7115 900.5139 904.6066 917.7030 919.6679 947.4124 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