Gaussian 09 GINC-KIMIK2027 CBGUSER 000240657 EM64L-G09RevD.01 1-Feb-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 260.1607999999998 0 1 AuxInfo=1/0/N:19,17,11,12,20,18,15,16,7,8,9,10,13,14,6,5,3,2,4,1/CRV:1.3,2.3,5.3,6.3,8.3,13.3,14.3,15.2,17.1,19.1/rA:36OOO1O1NN2CCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s7;s8s9;s7;s8s11;s3s5s9;s2s4s10;s5;s15;s16;s6s16;s17;s6s19;s7;s8;s9;s10;s11;s11;s12;s12;s5;s2;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1081.inp" -scrdir="/scratch/" chk=000240657.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 000240657 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 15 16 16 17 17 18 19 19 20 7 8 14 30 13 14 13 15 29 18 20 9 11 21 10 12 22 10 13 23 14 24 12 25 26 27 28 16 31 32 17 18 19 33 34 20 35 36 1.4914 1.5003 1.407 0.9956 1.2737 1.2621 1.3815 1.4782 1.0216 1.3665 1.3654 1.577 1.553 1.0989 1.5601 1.5508 1.097 1.567 1.5296 1.1031 1.5166 1.1093 1.5718 1.102 1.1023 1.1022 1.1031 1.5237 1.1047 1.1052 1.4194 1.4168 1.4109 1.0959 1.0984 1.4158 1.0946 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 13 13 15 18 1 1 1 9 9 11 1 1 1 10 10 12 7 7 7 10 10 13 8 8 8 9 9 14 7 7 7 12 12 25 8 8 8 11 11 27 3 3 5 2 2 4 5 5 5 16 16 31 15 15 17 16 16 19 6 6 16 17 17 20 6 6 19 1 2 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 30 15 29 29 20 9 11 21 11 21 21 10 12 22 12 22 22 10 13 23 13 23 23 9 14 24 14 24 24 12 25 26 25 26 26 11 27 28 27 28 28 5 9 9 4 10 10 16 31 32 31 32 32 17 18 18 19 33 33 16 34 34 20 35 35 19 36 36 95.0694 108.9381 122.1972 119.0975 118.7052 117.087 100.4746 102.8844 108.9335 111.9383 114.5752 116.0588 101.9625 102.4847 109.1236 109.3996 114.6315 117.3857 100.9263 114.6628 107.7954 112.8264 110.0537 110.1452 102.4928 112.3498 111.2128 115.0176 108.404 107.3291 101.808 112.8347 109.6997 112.3452 111.3401 108.7038 101.8039 110.2594 112.2744 111.3477 112.3857 108.6753 122.0365 122.8259 115.1175 121.6936 111.9812 126.2821 113.592 106.2754 108.3535 110.0637 110.0321 108.3359 121.2574 121.08 117.6617 119.0596 119.5827 121.355 124.1461 115.4801 120.3733 118.8658 121.0781 120.0552 123.1773 115.8508 120.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 8 8 8 7 7 7 30 30 15 15 29 29 13 13 13 29 29 29 20 20 18 18 1 1 1 11 11 11 21 21 21 1 1 1 9 9 9 21 21 21 1 1 1 12 12 12 22 22 22 1 1 1 10 10 10 22 22 22 7 7 7 13 13 13 23 23 23 7 7 10 10 23 23 8 8 9 9 24 24 7 7 7 25 25 25 26 26 26 5 5 31 31 32 32 15 15 18 18 15 15 17 17 16 16 33 33 17 17 35 35 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 8 8 8 14 14 13 13 13 13 15 15 15 15 15 15 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 11 21 10 12 22 4 10 3 9 3 9 16 31 32 16 31 32 16 34 19 36 10 13 23 10 13 23 10 13 23 12 25 26 12 25 26 12 25 26 9 14 24 9 14 24 9 14 24 11 27 28 11 27 28 11 27 28 8 14 24 8 14 24 8 14 24 3 5 3 5 3 5 2 4 2 4 2 4 8 27 28 8 27 28 8 27 28 17 18 17 18 17 18 19 33 19 33 6 34 6 34 20 35 20 35 6 36 6 36 -59.6579 55.9394 179.6419 56.8301 -56.4149 178.4568 0.934 -176.821 -0.8939 -179.3052 179.2364 0.8251 95.3355 -25.8282 -142.0688 -84.7943 154.042 37.8013 -0.2303 179.5217 -0.2313 179.9843 39.8554 161.4161 -75.5324 -68.7429 52.8178 175.8693 156.4314 -82.0079 41.0436 -34.4147 -155.0427 83.6024 72.6342 -47.9939 -169.3488 -153.2551 86.1169 -35.2381 -31.8916 92.1247 -147.5414 76.1007 -159.883 -39.5491 -149.6372 -25.6209 94.713 35.5054 -82.7598 155.9058 -72.135 169.5999 48.2655 155.0165 36.7513 -84.5831 -4.5661 -126.7885 113.0991 -127.4095 110.3681 -9.7443 109.1258 -13.0966 -133.209 -88.3867 90.0106 26.4199 -155.1827 149.834 -31.7687 -152.3764 29.9933 -35.6342 146.7354 85.0686 -92.5618 -0.7981 116.6852 -121.1205 120.1716 -122.3451 -0.1508 -117.6319 -0.1486 122.0457 -68.9868 111.375 50.0308 -129.6074 169.348 -10.2902 179.9584 -0.641 -0.3915 179.0092 -179.8075 0.452 0.5417 -179.1988 -0.0231 179.6279 -179.4127 0.2383 0.3557 -179.8706 -179.299 0.4748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10180 LenP2D= 32886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.00D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00173 0.00199 0.00338 0.00390 0.00691 0.00884 0.01392 0.01598 0.01839 0.01901 0.01910 0.01929 0.01935 0.01992 0.02072 0.02116 0.02272 0.02610 0.02944 0.03493 0.03736 0.04133 0.04304 0.04412 0.04642 0.04971 0.05150 0.05166 0.05374 0.05538 0.05695 0.05967 0.06253 0.06327 0.06560 0.06582 0.07397 0.07637 0.09156 0.09648 0.09668 0.10105 0.11316 0.12153 0.13309 0.15714 0.15970 0.15992 0.16005 0.16182 0.16308 0.16437 0.17045 0.19629 0.20021 0.21891 0.22399 0.22704 0.23236 0.23342 0.23647 0.24069 0.24341 0.24835 0.26086 0.26213 0.26726 0.26839 0.27822 0.28122 0.29788 0.30405 0.30722 0.31793 0.32657 0.33052 0.33349 0.33379 0.33430 0.33476 0.33576 0.33795 0.33834 0.34013 0.34036 0.34135 0.34222 0.34286 0.36548 0.39743 0.39952 0.41822 0.43071 0.44118 0.44149 0.48704 0.49348 0.50528 0.51173 0.66248 0.75169 RFO step: Lambda=-1.04762620D-08. 1 2 3 0.00167002 0.00000116 0.00000000 0.00000068 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 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 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 D108 D109 D110 2.81908 2.83334 2.65525 1.88180 2.40505 2.36171 2.61521 2.78417 1.93096 2.58208 2.57952 2.97954 2.93507 2.07695 2.95217 2.93034 2.07304 2.96104 2.88825 2.08424 2.86525 2.09548 2.97046 2.08245 2.08322 2.08283 2.08410 2.87673 2.09033 2.09184 2.68028 2.67760 2.66540 2.07146 2.07502 2.67557 2.06847 2.07095 1.65945 1.90070 2.13631 2.07794 2.06831 2.04489 1.75251 1.79636 1.90057 1.95482 1.99735 2.02768 1.77999 1.78827 1.90646 1.90902 2.00034 2.04791 1.76140 2.00132 1.87815 1.97091 1.91924 1.92494 1.78825 1.96047 1.93423 2.01041 1.89817 1.87180 1.77672 1.96969 1.91587 1.95491 1.94304 1.90161 1.77671 1.92288 1.96122 1.94348 1.96057 1.89744 2.13300 2.14107 2.00853 2.12199 1.96013 2.20031 1.97554 1.83928 1.91666 1.93279 1.91703 1.87896 2.12130 2.11054 2.05120 2.08151 2.09386 2.10781 2.16682 2.01646 2.09990 2.07299 2.11468 2.09551 2.14895 2.02285 2.11138 -1.04385 0.97475 3.13625 0.99014 -0.98596 3.11361 0.01560 -3.08642 -0.01353 -3.11895 -3.11650 0.06127 2.05805 -0.05661 -2.07580 -1.12196 3.04657 1.02737 -0.00032 3.14074 0.00102 3.14140 0.70053 2.82423 -1.31041 -1.19548 0.92822 3.07677 2.73268 -1.42680 0.72175 -0.59641 -2.69483 1.46358 1.27145 -0.82698 -2.95175 -2.67131 1.51346 -0.61132 -0.55185 1.61563 -2.57420 1.33255 -2.78315 -0.68980 -2.60926 -0.44177 1.65158 0.62365 -1.43987 2.72467 -1.25517 2.96450 0.84585 2.71110 0.64758 -1.47106 -0.08573 -2.21966 1.96251 -2.23065 1.91860 -0.18241 1.89430 -0.23963 -2.34065 -1.47128 1.63395 0.53361 -2.64435 2.68870 -0.48926 -2.60202 0.58127 -0.56348 2.61981 1.55191 -1.54797 -0.01837 2.03033 -2.11986 2.09039 -2.14409 -0.01109 -2.05878 -0.01007 2.12293 -0.94172 2.21856 1.11928 -2.00363 -3.09085 0.06943 -3.12103 0.01590 0.00249 3.13942 3.12220 -0.01883 -0.00143 3.14072 -0.00188 3.13609 -3.13877 -0.00080 0.00008 -3.14024 -3.13793 0.00493 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 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 -0.00001 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 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00001 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00013 -0.00015 -0.00015 -0.00015 -0.00017 -0.00017 -0.00016 -0.00018 -0.00018 -0.00049 -0.00059 -0.00050 -0.00060 -0.00044 -0.00054 -0.00014 -0.00010 -0.00003 0.00000 0.00011 0.00020 0.00001 0.00010 0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00006 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00006 0.00001 0.00007 0.00000 -0.00001 -0.00004 0.00006 0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00009 -0.00005 -0.00001 0.00002 0.00001 -0.00005 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00001 -0.00011 -0.00001 0.00003 0.00012 -0.00006 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00007 -0.00002 -0.00004 -0.00003 -0.00009 -0.00004 -0.00005 0.00006 0.00029 0.00033 -0.00054 -0.00051 -0.00185 -0.00183 -0.00193 -0.00103 -0.00101 -0.00110 0.00009 -0.00017 -0.00016 -0.00007 0.00011 0.00015 0.00017 0.00009 0.00012 0.00014 0.00009 0.00012 0.00014 0.00014 0.00020 0.00015 0.00015 0.00020 0.00015 0.00015 0.00021 0.00016 0.00010 0.00008 -0.00002 0.00005 0.00004 -0.00006 0.00010 0.00008 -0.00001 0.00018 0.00021 0.00019 0.00019 0.00022 0.00020 0.00014 0.00017 0.00015 -0.00012 -0.00011 -0.00009 -0.00018 -0.00016 -0.00014 -0.00015 -0.00013 -0.00011 0.00013 0.00009 0.00014 0.00010 0.00010 0.00006 0.00041 0.00052 0.00042 0.00053 0.00048 0.00059 -0.00019 -0.00021 -0.00023 -0.00020 -0.00022 -0.00024 -0.00020 -0.00023 -0.00024 -0.00115 -0.00128 -0.00116 -0.00129 -0.00099 -0.00112 -0.00016 -0.00030 -0.00003 -0.00017 0.00013 0.00040 0.00000 0.00027 -0.00002 -0.00003 0.00011 0.00011 0.00013 0.00004 0.00013 0.00004 2.81909 2.83334 2.65526 1.88180 2.40507 2.36169 2.61518 2.78422 1.93096 2.58209 2.57952 2.97957 2.93509 2.07694 2.95221 2.93035 2.07304 2.96101 2.88826 2.08424 2.86524 2.09548 2.97044 2.08244 2.08322 2.08283 2.08409 2.87677 2.09032 2.09181 2.68031 2.67758 2.66540 2.07146 2.07502 2.67558 2.06847 2.07095 1.65944 1.90068 2.13629 2.07795 2.06834 2.04489 1.75250 1.79637 1.90056 1.95486 1.99734 2.02766 1.77998 1.78821 1.90646 1.90909 2.00033 2.04790 1.76136 2.00138 1.87816 1.97094 1.91920 1.92492 1.78828 1.96045 1.93421 2.01039 1.89826 1.87175 1.77671 1.96971 1.91589 1.95486 1.94304 1.90163 1.77672 1.92286 1.96126 1.94346 1.96056 1.89744 2.13297 2.14108 2.00853 2.12199 1.96011 2.20032 1.97550 1.83929 1.91655 1.93278 1.91706 1.87908 2.12124 2.11059 2.05121 2.08150 2.09386 2.10781 2.16682 2.01646 2.09990 2.07298 2.11469 2.09551 2.14896 2.02284 2.11138 -1.04391 0.97473 3.13621 0.99011 -0.98605 3.11357 0.01555 -3.08636 -0.01324 -3.11862 -3.11705 0.06076 2.05620 -0.05844 -2.07773 -1.12298 3.04556 1.02627 -0.00023 3.14057 0.00086 3.14133 0.70065 2.82438 -1.31024 -1.19539 0.92834 3.07692 2.73277 -1.42668 0.72189 -0.59626 -2.69463 1.46373 1.27159 -0.82677 -2.95160 -2.67115 1.51367 -0.61116 -0.55176 1.61572 -2.57421 1.33260 -2.78311 -0.68986 -2.60916 -0.44169 1.65157 0.62383 -1.43965 2.72487 -1.25498 2.96472 0.84606 2.71124 0.64776 -1.47091 -0.08585 -2.21977 1.96242 -2.23083 1.91844 -0.18256 1.89415 -0.23976 -2.34076 -1.47115 1.63404 0.53375 -2.64425 2.68879 -0.48920 -2.60162 0.58179 -0.56307 2.62035 1.55239 -1.54738 -0.01857 2.03011 -2.12009 2.09019 -2.14431 -0.01133 -2.05898 -0.01030 2.12268 -0.94287 2.21728 1.11813 -2.00491 -3.09184 0.06830 -3.12119 0.01560 0.00246 3.13925 3.12233 -0.01843 -0.00143 3.14099 -0.00190 3.13606 -3.13866 -0.00069 0.00020 -3.14021 -3.13780 0.00497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.008614 0.001670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.312147e-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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 15 16 16 17 17 18 19 19 20 7 8 14 30 13 14 13 15 29 18 20 9 11 21 10 12 22 10 13 23 14 24 12 25 26 27 28 16 31 32 17 18 19 33 34 20 35 36 1.4918 1.4993 1.4051 0.9958 1.2727 1.2498 1.3839 1.4733 1.0218 1.3664 1.365 1.5767 1.5532 1.0991 1.5622 1.5507 1.097 1.5669 1.5284 1.1029 1.5162 1.1089 1.5719 1.102 1.1024 1.1022 1.1029 1.5223 1.1062 1.107 1.4183 1.4169 1.4105 1.0962 1.0981 1.4159 1.0946 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 13 13 15 18 1 1 1 9 9 11 1 1 1 10 10 12 7 7 7 10 10 13 8 8 8 9 9 14 7 7 7 12 12 25 8 8 8 11 11 27 3 3 5 2 2 4 5 5 5 16 16 31 15 15 17 16 16 19 6 6 16 17 17 20 6 6 19 1 2 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 30 15 29 29 20 9 11 21 11 21 21 10 12 22 12 22 22 10 13 23 13 23 23 9 14 24 14 24 24 12 25 26 25 26 26 11 27 28 27 28 28 5 9 9 4 10 10 16 31 32 31 32 32 17 18 18 19 33 33 16 34 34 20 35 35 19 36 36 95.0797 108.9023 122.4016 119.057 118.5055 117.1637 100.4117 102.9236 108.8949 112.0027 114.4397 116.1777 101.986 102.4602 109.232 109.3785 114.611 117.3365 100.9207 114.6673 107.61 112.925 109.9641 110.2908 102.459 112.3269 110.823 115.1878 108.7574 107.2463 101.7985 112.8548 109.7714 112.0081 111.3278 108.9543 101.798 110.1728 112.3698 111.3533 112.3324 108.7152 122.2116 122.6742 115.0801 121.5809 112.3071 126.0682 113.1902 105.3829 109.8167 110.7406 109.8377 107.6565 121.5417 120.9248 117.5253 119.2615 119.9693 120.7686 124.1498 115.5349 120.3152 118.7736 121.1624 120.0636 123.1259 115.9006 120.9734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 8 8 8 7 7 7 30 30 15 15 29 29 13 13 13 29 29 29 20 20 18 18 1 1 1 11 11 11 21 21 21 1 1 1 9 9 9 21 21 21 1 1 1 12 12 12 22 22 22 1 1 1 10 10 10 22 22 22 7 7 7 13 13 13 23 23 23 7 7 10 10 23 23 8 8 9 9 24 24 7 7 7 25 25 25 26 26 26 5 5 31 31 32 32 15 15 18 18 15 15 17 17 16 16 33 33 17 17 35 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 7 7 7 8 8 8 14 14 13 13 13 13 15 15 15 15 15 15 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 11 21 10 12 22 4 10 3 9 3 9 16 31 32 16 31 32 16 34 19 36 10 13 23 10 13 23 10 13 23 12 25 26 12 25 26 12 25 26 9 14 24 9 14 24 9 14 24 11 27 28 11 27 28 11 27 28 8 14 24 8 14 24 8 14 24 3 5 3 5 3 5 2 4 2 4 2 4 8 27 28 8 27 28 8 27 28 17 18 17 18 17 18 19 33 19 33 6 34 6 34 20 35 20 35 6 36 6 -59.808 55.8492 179.6938 56.7308 -56.4913 178.3967 0.894 -176.8387 -0.7754 -178.7026 -178.5625 3.5103 117.9177 -3.2433 -118.9347 -64.2836 174.5555 58.8641 -0.0184 179.9509 0.0586 179.9891 40.1375 161.8164 -75.0808 -68.4957 53.1832 176.286 156.5713 -81.7498 41.353 -34.1715 -154.4022 83.8572 72.8485 -47.3822 -169.1228 -153.0545 86.7148 -35.0258 -31.6189 92.5691 -147.4908 76.3493 -159.4627 -39.5225 -149.4995 -25.3115 94.6286 35.7324 -82.4983 156.1124 -71.9161 169.8532 48.4639 155.3346 37.1039 -84.2854 -4.9119 -127.1773 112.4434 -127.8068 109.9278 -10.4515 108.5354 -13.7301 -134.1094 -84.2982 93.6183 30.5735 -151.51 154.0509 -28.0326 -149.085 33.3045 -32.2853 150.1043 88.9181 -88.6923 -1.0528 116.3292 -121.459 119.7706 -122.8474 -0.6356 -117.9591 -0.5771 121.6347 -53.9567 127.1139 64.1301 -114.7993 -177.0927 3.9778 -178.8217 0.9108 0.1427 179.8752 178.8892 -1.0788 -0.082 179.95 -0.1077 179.6848 -179.838 -0.0456 0.0045 -179.9226 -179.7903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1607999999998 AuxInfo=1/0/N:19,17,11,12,20,18,15,16,7,8,9,10,13,14,6,5,3,2,4,1/CRV:1.3,2.3,5.3,6.3,8.3,13.3,14.3,15.2,17.1,19.1/rA:36OOO1O1NN2CCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s7;s8s9;s7;s8s11;s3s5s9;s2s4s10;s5;s15;s16;s6s16;s17;s6s19;s7;s8;s9;s10;s11;s11;s12;s12;s5;s2;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.101734 0.000000 4.427945 4.094944 0.000000 3.706898 2.332092 5.163305 0.000000 4.624712 4.157571 2.323289 5.854474 0.000000 8.341393 8.895247 5.990535 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1.106952 2.164819 3.468237 2.633058 4.605320 4.772194 5.539399 7.745592 4.433735 5.435962 5.420414 6.824124 7.989114 6.853908 2.526224 6.033722 1.786534 0.000000 5.562349 6.680113 3.403339 7.868399 2.906527 3.938431 4.075161 5.866829 4.199113 5.454532 3.892063 5.284622 3.241183 6.713105 2.784126 2.183251 1.096168 3.425685 2.184699 3.435433 3.884642 6.963235 4.721690 5.412821 3.105530 4.143511 6.041097 5.405741 3.409557 7.648815 2.899403 3.847242 0.000000 8.408671 7.503899 5.621955 9.540818 3.924355 2.089545 7.071894 8.732168 6.366229 7.677155 7.572471 8.731189 5.201904 8.299442 2.776756 2.187249 3.429929 1.098053 3.860167 3.305906 6.780531 9.741829 6.251980 7.641193 6.897656 8.099319 9.702371 8.751579 4.005762 8.190194 3.493838 2.387943 4.350340 0.000000 7.527955 9.041433 5.931563 10.255096 5.144626 3.422738 6.106672 8.079780 6.529690 7.863791 5.888174 7.394506 5.724361 9.113885 4.749624 3.443260 2.187548 3.856592 1.094588 2.180713 5.594479 9.156911 6.899841 7.907057 5.242685 5.733706 7.945498 7.621969 5.369138 9.987555 5.020921 5.594459 2.537657 4.953517 0.000000 9.403515 10.211205 7.480429 11.802966 6.170194 2.090734 7.972535 10.019548 8.091843 9.541977 8.057058 9.553359 7.152934 10.590641 5.401323 3.880636 3.435671 3.306849 2.191505 1.095900 7.367561 11.103986 8.213749 9.602016 7.403893 8.037234 10.218906 9.754961 6.226322 11.068918 5.889236 5.834910 4.358541 4.173764 2.528208 0.000000 0.7399021 0.1596653 0.1420344 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10083 LenP2D= 32520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.01D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -951.948684457544 -951.771813329125 0.176871128419 -952.150227865372 -0.378414536247 -952.130872806092 0.019355059280 -952.247852587735 -0.116979781644 -952.297798431475 -0.049945843740 -952.298371753439 -0.000573321964 -952.298796545420 -0.000424791981 -952.298842338453 -0.000045793033 -952.298847477256 -0.000005138803 -952.298838275734 0.000009201522 -952.298838193964 0.000000081770 -952.298838533806 -0.000000339842 -952.298839059988 -0.000000526182 -952.298839129493 -0.000000069505 -952.298839131152 -0.000000001658 -952.298839131333 -0.000000000181 -952.298839131349 -0.000000000015 -952.298839131341 0.000000000007 -952.298839131 19 9.478219537729e+02 -5.308757639596e+03 1.866271016428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.82135863e-01 -3.35932282e-01 -2.06724897e-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 8 8 8 8 7 7 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 -0.000033573 -0.000044317 0.000019050 0.001618319 0.001978970 0.000984207 -0.000027062 0.000145654 -0.000017651 -0.015544363 -0.003094474 -0.001890713 0.000188244 -0.000243637 0.000014417 0.000012412 -0.000006545 -0.000007313 0.000050475 0.000053208 0.000084532 0.000092217 0.000194288 -0.000072255 -0.000070030 -0.000139193 -0.000048724 0.000966630 -0.000227039 -0.000147602 -0.000023784 0.000014465 -0.000001642 -0.000014097 0.000008608 -0.000009780 0.000073209 -0.000246355 0.000006223 0.012634014 0.001335697 0.001050606 -0.000037465 0.000005288 -0.000053489 -0.000043400 -0.000037608 -0.000096266 0.000003789 0.000009902 -0.000017644 -0.000003004 -0.000005451 0.000001815 0.000005856 0.000002397 -0.000001231 -0.000000476 -0.000001381 -0.000007999 -0.000006971 -0.000028455 0.000001382 -0.000035580 -0.000039428 -0.000003308 -0.000052077 0.000094779 -0.000038496 0.000104589 0.000052204 0.000142015 -0.000008284 0.000016792 0.000000860 0.000019437 -0.000002993 -0.000024639 -0.000003296 -0.000014777 0.000004945 -0.000004145 -0.000004927 -0.000004128 -0.000159737 0.000289538 0.000006813 0.000254371 -0.000103669 -0.000031439 -0.000047904 0.000138237 0.000078460 0.000096341 -0.000106892 0.000097700 -0.000003979 0.000014100 -0.000000599 -0.000000046 -0.000008075 0.000003331 -0.000002061 0.000003359 -0.000010755 0.000001431 -0.000002269 -0.000010682 0.015544363 0.001986968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -952.299265021509 -952.299363126193 -0.000098104684 -952.299363389633 -0.000000263440 -952.299374038899 -0.000010649266 -952.299371277863 0.000002761036 -952.299374626297 -0.000003348434 -952.299374601058 0.000000025239 -952.299374658062 -0.000000057004 -952.299374659459 -0.000000001397 -952.299374659526 -0.000000000067 -952.299374659577 -0.000000000051 -952.299374659524 0.000000000053 -952.299374660 12 9.478699920217e+02 -5.284581913490e+03 1.854075918201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13253 0.85919 0.95681 0.93109 0.95757 1.26609 1.14511 0.19647 0.44514 0.35708 1.13237 0.85937 0.95386 0.88933 1.18665 1.09514 1.16193 0.41509 0.33133 0.39975 1.13251 0.85919 0.97063 0.86298 1.25493 1.09376 1.03120 0.44667 0.40157 0.22313 1.13254 0.85915 0.97801 0.85341 1.05419 1.19327 1.12661 0.20381 0.42229 0.40396 1.15918 0.83110 0.82389 0.72511 0.99864 1.12396 0.98326 0.17129 0.40203 0.15063 1.15981 0.83030 0.89478 0.74336 1.05666 0.96401 0.88772 0.16302 0.01798 0.28167 1.17453 0.81391 0.74543 0.58229 0.75650 0.84848 0.91405 0.08340 0.04383 0.13235 1.17451 0.81394 0.74538 0.59781 0.94669 0.81586 0.76333 0.22312 0.06846 0.04828 1.17431 0.81395 0.72412 0.65143 0.84548 0.86836 0.91979 0.09056 0.04271 0.19039 1.17428 0.81399 0.72717 0.59743 0.84738 0.88300 0.91748 0.02021 0.05978 0.12789 1.17429 0.81421 0.72556 0.63733 0.88212 0.93000 0.85033 0.14897 0.20630 0.09337 1.17431 0.81421 0.72780 0.61687 0.84237 0.92506 0.89090 0.10498 0.22329 0.13550 1.17455 0.81403 0.79003 0.26808 0.85779 0.76783 0.85203 0.07752 0.13903 0.01791 1.17470 0.81381 0.81153 0.24868 0.87865 0.78478 0.75316 0.09703 0.14998 0.15549 1.17424 0.81420 0.72553 0.72028 0.80537 0.89281 0.96580 0.04359 0.15723 0.22048 1.17440 0.81402 0.75774 0.38420 0.89315 0.89629 0.79647 -0.12430 -0.18805 0.12430 1.17441 0.81404 0.75753 0.53958 0.92138 0.90336 0.78001 0.11644 0.07756 0.21680 1.17441 0.81408 0.76143 0.54874 0.86348 0.92638 0.79634 0.17263 0.21981 0.22427 1.17440 0.81413 0.75724 0.50974 0.89798 0.92271 0.79054 -0.04796 0.17045 0.19761 1.17444 0.81420 0.76953 0.50107 0.94020 0.85674 0.77990 0.17218 0.11497 0.20606 0.51913 0.23292 0.51463 0.19997 0.51314 0.19948 0.50106 0.20024 0.51124 0.24906 0.51475 0.24996 0.51470 0.24800 0.51256 0.25500 0.49514 0.19720 0.47178 0.14350 0.50130 0.22873 0.51225 0.25800 0.51371 0.23326 0.51645 0.23538 0.51330 0.25307 0.51581 0.23842 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 O O O O N N 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 -0.247072 -0.424826 -0.276568 -0.227245 -0.369097 0.000685 -0.094758 -0.197376 -0.321097 -0.168617 -0.462471 -0.455273 0.241202 0.132180 -0.519531 0.471793 -0.301106 -0.501559 -0.186843 -0.329280 0.247951 0.285397 0.287383 0.298703 0.239699 0.235287 0.237298 0.232439 0.307668 0.384727 0.269969 0.229743 0.253027 0.248168 0.233629 0.245771 0.00000 -5.29233836e-01 9.73257253e-02 -2.96490644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3452 0.2474 -0.7536 1.5616 -145.1947 -109.4022 -117.9255 -13.4663 -2.5007 9.9900 -21.0205 14.7719 6.2486 -13.4663 -2.5007 9.9900 28.5961 -17.4094 6.8318 3.7737 50.0338 56.5849 34.3219 -3.1621 3.1921 30.7864 -9021.8197 -1335.6868 -611.7044 -739.6601 -362.1503 -347.0677 -106.0919 -210.0012 -156.2939 -1418.2795 -1434.6426 -316.9463 -5.5651 -75.3323 -137.4832 0 -952.2993747 3.94E-9 7.193E-6 -15.6282574,10.9825666,4.6456908,-10.011892,-1.8591724,7.4273441 C01 [X(C14H16N2O4)] -0.5292338 0.0973257 -0.2964906 @ 0.000000417 0.000001959 -0.000000139 0.000006990 0.000002496 0.000011369 -0.000009696 0.000004508 0.000003616 -0.000003609 -0.000008157 0.000009291 0.000013886 0.000001763 -0.000007663 -0.000002139 -0.000006051 0.000004349 0.000007051 0.000003000 -0.000004469 0.000005001 0.000000161 0.000007075 0.000014314 -0.000008123 -0.000004434 -0.000012930 0.000005023 -0.000011415 -0.000007701 0.000008941 0.000011098 -0.000009764 0.000007118 -0.000008546 -0.000001426 -0.000017914 0.000000066 -0.000008384 0.000016878 0.000004156 -0.000005687 -0.000019826 0.000021385 -0.000005604 -0.000005041 -0.000003192 0.000000645 0.000003417 -0.000011803 0.000010583 0.000003959 -0.000018454 -0.000000485 0.000000726 -0.000000376 0.000001852 -0.000006282 -0.000014131 0.000002075 -0.000000723 -0.000000991 -0.000002566 0.000003759 0.000003146 0.000003737 -0.000007677 0.000003417 0.000005627 0.000000235 0.000007263 0.000001787 0.000006426 -0.000000180 -0.000003254 0.000003811 -0.000003218 -0.000006527 0.000007328 -0.000002932 -0.000004596 0.000008167 0.000001723 0.000002164 0.000002311 0.000000507 0.000005914 0.000000876 0.000011012 0.000003426 0.000001283 0.000000237 0.000003794 0.000002657 0.000001199 -0.000003427 -0.000001011 0.000002453 0.000000400 -0.000008041 0.000007205 -0.000002240 -0.000002741 -0.000008832 0.000000372 -0.000005211 -0.000009793 260.1607999999998 AuxInfo=1/0/N:19,17,11,12,20,18,15,16,7,8,9,10,13,14,6,5,3,2,4,1/CRV:1.3,2.3,5.3,6.3,8.3,13.3,14.3,15.2,17.1,19.1/rA:36OOO1O1NN2CCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s7;s8s9;s7;s8s11;s3s5s9;s2s4s10;s5;s15;s16;s6s16;s17;s6s19;s7;s8;s9;s10;s11;s11;s12;s12;s5;s2;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000240657 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:19,17,11,12,20,18,15,16,7,8,9,10,13,14,6,5,3,2,4,1/CRV:1.3,2.3,5.3,6.3,8.3,13.3,14.3,15.2,17.1,19.1/rA:36OOO1O1NN2CCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s7;s8s9;s7;s8s11;s3s5s9;s2s4s10;s5;s15;s16;s6s16;s17;s6s19;s7;s8;s9;s10;s11;s11;s12;s12;s5;s2;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2613.inp" -scrdir="/scratch/" chk=000240657-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 000240657 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000243 0.000071 0.081178 0.028810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.178776e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1530.3366854497 232 544 232 73 73 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 36 36 36 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 0 260.1607999999998 AuxInfo=1/0/N:19,17,11,12,20,18,15,16,7,8,9,10,13,14,6,5,3,2,4,1/CRV:1.3,2.3,5.3,6.3,8.3,13.3,14.3,15.2,17.1,19.1/rA:36OOO1O1NN2CCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s7;s8s9;s7;s8s11;s3s5s9;s2s4s10;s5;s15;s16;s6s16;s17;s6s19;s7;s8;s9;s10;s11;s11;s12;s12;s5;s2;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.070853 0.000000 4.408553 4.166672 0.000000 3.738220 2.318509 5.166701 0.000000 4.641418 4.104511 2.326515 5.811506 0.000000 8.775833 8.794129 6.382084 10.618538 4.822866 0.000000 1.491794 4.167747 3.339572 4.513979 3.397139 7.347077 0.000000 1.499341 3.739940 3.903055 2.960656 4.824807 9.269890 2.206707 0.000000 2.358303 2.821836 2.460898 3.746256 2.458530 7.074439 1.576704 2.439664 0.000000 2.379375 2.427044 2.924630 2.468216 3.776381 8.505191 2.424317 1.562223 1.566913 0.000000 2.382057 5.186480 3.217798 5.205606 4.064820 7.648622 1.553170 2.423261 2.594858 2.974182 0.000000 2.378210 4.957934 3.659496 4.344085 5.000065 9.023374 2.425200 1.550671 3.042301 2.540221 1.571897 0.000000 3.758355 3.522738 1.272697 4.821984 1.383907 5.995921 2.614093 3.631476 1.528398 2.580105 3.070172 3.749094 0.000000 3.209852 1.405099 4.067215 1.249761 4.564318 9.373855 3.626450 2.557177 2.603144 1.516223 4.431206 3.871259 3.614279 0.000000 6.037828 5.275284 2.856731 7.066744 1.473317 3.838701 4.715781 6.118560 3.855669 5.038031 5.103576 6.085668 2.504194 5.824651 0.000000 6.675264 6.574424 3.934617 8.291126 2.500887 2.459331 5.239703 6.974976 4.780660 6.127173 5.522550 6.763459 3.574195 7.047995 1.522298 0.000000 6.375091 7.114870 4.073171 8.541306 3.075641 2.842267 4.887589 6.755837 4.851865 6.204399 4.908815 6.300905 3.805008 7.339645 2.566722 1.418344 0.000000 7.923203 7.555892 5.264457 9.440941 3.648367 1.366378 6.517835 8.301674 6.022575 7.397404 6.898255 8.160141 4.865599 8.191398 2.557747 1.416925 2.424229 0.000000 7.410756 8.441048 5.449837 9.847858 4.413008 2.445457 5.946950 7.922844 6.117752 7.504264 5.909591 7.385293 5.181301 8.658975 3.850122 2.440663 1.410471 2.762720 0.000000 8.528618 9.161032 6.430769 10.777960 5.098921 1.365024 7.078329 9.081194 7.088888 8.527176 7.202383 8.663301 6.097086 9.556647 4.306601 2.785276 2.432404 2.330939 1.415851 0.000000 2.120216 4.774275 4.008472 5.348223 3.468531 6.867679 1.099072 3.215556 2.264484 3.407966 2.264166 3.407815 3.107514 4.443507 4.744655 5.004477 4.570896 6.171708 5.466583 6.540394 0.000000 2.129555 4.023291 4.860932 2.580039 5.819916 10.339941 3.213877 1.097005 3.394300 2.251971 3.418632 2.273839 4.631339 2.677161 7.128824 8.040158 7.850692 9.352066 9.014488 10.168358 4.136949 0.000000 2.686257 2.435476 3.310628 3.761410 2.567033 7.084170 2.180521 3.099639 1.102931 2.202678 3.523013 3.989443 2.172929 2.625933 4.026579 4.942757 5.190500 6.022722 6.403345 7.222562 2.474034 3.880726 0.000000 3.306353 2.901000 2.397227 2.958653 3.874321 8.524139 3.111037 2.213994 2.191408 1.108881 3.208390 2.642075 2.553728 2.127321 4.903437 6.078353 6.185639 7.377661 7.530853 8.565639 4.136482 2.838944 2.997101 0.000000 3.341689 5.415244 2.522931 5.719535 3.619352 6.959558 2.226265 3.191668 2.787931 3.317064 1.101988 2.232373 2.665574 4.823211 4.409207 4.795595 4.162497 6.200031 5.217508 6.521986 2.823229 4.223807 3.795228 3.247628 0.000000 2.823800 6.162067 4.206838 6.074153 4.848652 7.907669 2.187687 3.172347 3.539222 3.985384 1.102392 2.224098 4.028214 5.382710 5.822999 5.996744 5.164466 7.324071 5.947528 7.289969 2.487140 4.027295 4.338889 4.285327 1.794110 0.000000 2.810680 5.866137 4.722682 4.940700 6.025081 9.857254 3.161869 2.190475 4.038161 3.498860 2.224266 1.102185 4.818021 4.680045 7.107176 7.681239 7.089686 9.074861 8.064379 9.390272 3.993178 2.517687 4.906016 3.654206 2.988173 2.374189 0.000000 3.343035 5.089501 3.328158 4.497496 5.114211 9.141726 3.209420 2.218692 3.420588 2.722616 2.237097 1.102857 3.776377 4.031172 6.028489 6.811286 6.421799 8.221756 7.567101 8.833839 4.234176 2.813063 4.455435 2.355495 2.403944 2.985850 1.791970 0.000000 4.548552 4.032606 3.229051 5.844645 1.021818 4.884004 3.413680 4.997235 2.576204 4.018486 4.400879 5.380448 2.081565 4.619674 2.156784 2.868749 3.451649 3.789224 4.634209 5.203173 3.247320 5.943569 2.271817 4.365837 4.168714 5.093424 6.354702 5.668245 0.000000 4.811715 0.995807 5.106501 2.385401 4.999134 9.584655 5.076069 4.472794 3.796646 3.286201 6.118582 5.781803 4.499425 1.967866 6.108340 7.429906 8.042609 8.331694 9.359870 10.021452 5.648955 4.560103 3.319238 3.724169 6.389543 7.074427 6.627422 5.902385 4.860335 0.000000 6.209477 5.440541 2.330019 7.043179 2.063702 4.457743 4.907082 6.043419 4.026021 4.960193 5.003256 5.837746 2.511177 5.842644 1.106155 2.175691 2.914511 3.253247 4.223409 4.812218 5.138260 7.040687 4.438915 4.589260 4.163227 5.781548 6.864145 5.590677 2.988784 6.290979 0.000000 6.734660 5.322480 3.605790 7.330487 2.121742 3.999326 5.516572 6.797423 4.464293 5.564000 6.055535 6.935099 3.214983 6.103639 1.106953 2.164820 3.468237 2.633059 4.605321 4.772195 5.539399 7.745592 4.433735 5.435962 5.420413 6.824125 7.989114 6.853908 2.526224 6.033721 1.786535 0.000000 5.562349 6.680113 3.403339 7.868398 2.906527 3.938431 4.075160 5.866828 4.199113 5.454532 3.892063 5.284622 3.241183 6.713104 2.784125 2.183251 1.096168 3.425685 2.184699 3.435433 3.884642 6.963235 4.721689 5.412821 3.105530 4.143511 6.041098 5.405740 3.409555 7.648815 2.899403 3.847242 0.000000 8.408671 7.503900 5.621955 9.540817 3.924355 2.089546 7.071893 8.732168 6.366228 7.677154 7.572471 8.731189 5.201903 8.299441 2.776756 2.187249 3.429929 1.098053 3.860168 3.305907 6.780530 9.741829 6.251979 7.641192 6.897656 8.099319 9.702371 8.751579 4.005761 8.190193 3.493838 2.387943 4.350340 0.000000 7.527954 9.041433 5.931563 10.255096 5.144625 3.422738 6.106671 8.079780 6.529689 7.863791 5.888173 7.394506 5.724361 9.113885 4.749623 3.443259 2.187548 3.856591 1.094588 2.180713 5.594479 9.156910 6.899840 7.907056 5.242685 5.733706 7.945498 7.621968 5.369137 9.987554 5.020920 5.594459 2.537657 4.953517 0.000000 9.403514 10.211205 7.480429 11.802966 6.170193 2.090733 7.972534 10.019547 8.091843 9.541976 8.057058 9.553358 7.152934 10.590641 5.401323 3.880635 3.435671 3.306849 2.191504 1.095899 7.367561 11.103986 8.213748 9.602016 7.403893 8.037234 10.218906 9.754960 6.226321 11.068918 5.889236 5.834910 4.358541 4.173765 2.528208 0.000000 C14H16N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:19,17,11,12,20,18,15,16,7,8,9,10,13,14,6,5,3,2,4,1/CRV:1.3,2.3,5.3,6.3,8.3,13.3,14.3,15.2,17.1,19.1/rA:36OOO1O1NN2CCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s7;s8s9;s7;s8s11;s3s5s9;s2s4s10;s5;s15;s16;s6s16;s17;s6s19;s7;s8;s9;s10;s11;s11;s12;s12;s5;s2;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7399021 0.1596653 0.1420344 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= 11628 NPrTT= 59808 LenC2= 10083 LenP2D= 32520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.01D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -951.949273404481 -951.775759974456 0.173513430025 -952.151648469244 -0.375888494789 -952.169001592563 -0.017353123319 -952.287092629524 -0.118091036960 -952.298548508931 -0.011455879408 -952.299164471438 -0.000615962506 -952.299288147911 -0.000123676473 -952.299301414997 -0.000013267087 -952.299317251452 -0.000015836454 -952.299316933791 0.000000317661 -952.299317616239 -0.000000682448 -952.299317791250 -0.000000175011 -952.299317818303 -0.000000027053 -952.299317821634 -0.000000003331 -952.299317821759 -0.000000000126 -952.299317821789 -0.000000000030 -952.299317821793 -0.000000000004 -952.299317822 18 9.478703573572e+02 -5.284582334418e+03 1.854075973790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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=371605176. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 3.12D+02 6.44D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.50D+02 3.56D+00. 108 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 6.65D-01 8.09D-02. 108 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 5.34D-04 1.99D-03. 84 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 8.95D-08 2.34D-05. 9 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 6.88D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.49D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.62D-15 Solved reduced A of dimension 527 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.528 0.205 167.238 16.071 3.213 114.046 361.687 15.366 301.541 43.714 10.136 227.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2885.500S Thu Feb 1 19:07:41 2018 -18.82009 -18.77474 -18.77052 -18.74993 -14.04792 -14.01011 -10.04575 -10.01700 -9.96558 -9.95726 -9.95665 -9.94753 -9.94712 -9.93993 -9.93570 -9.93493 -9.93453 -9.93002 -9.90454 -9.90376 -1.02515 -0.96406 -0.95518 -0.94448 -0.87624 -0.86277 -0.75890 -0.74948 -0.71831 -0.70504 -0.69779 -0.65634 -0.61419 -0.58453 -0.57690 -0.56022 -0.55000 -0.53059 -0.51847 -0.49320 -0.48221 -0.47622 -0.45867 -0.44179 -0.43454 -0.42710 -0.42600 -0.41078 -0.40750 -0.39744 -0.38625 -0.38353 -0.37203 -0.36650 -0.36294 -0.35335 -0.35097 -0.34873 -0.34020 -0.33521 -0.32725 -0.31372 -0.31092 -0.28848 -0.28733 -0.28319 -0.27087 -0.25321 -0.24066 -0.23564 -0.22668 -0.21458 -0.21073 -0.07564 -0.06304 -0.06096 -0.04127 0.02620 0.03959 0.04300 0.05914 0.06329 0.08074 0.08861 0.09329 0.10138 0.10703 0.11752 0.12084 0.12490 0.12610 0.13257 0.13727 0.13941 0.14062 0.14584 0.15206 0.15911 0.16507 0.17673 0.18285 0.19317 0.19717 0.20701 0.21315 0.21677 0.22178 0.23340 0.23900 0.24469 0.25266 0.26124 0.26839 0.27000 0.27802 0.28416 0.28947 0.29830 0.30391 0.31030 0.32175 0.32772 0.33314 0.33647 0.34102 0.34588 0.35592 0.36115 0.36202 0.36845 0.37420 0.38469 0.38876 0.39673 0.40007 0.40510 0.42038 0.42403 0.42922 0.43683 0.44251 0.45332 0.45577 0.46510 0.47418 0.47871 0.48818 0.50463 0.51988 0.53341 0.54372 0.54650 0.57730 0.59407 0.59920 0.60630 0.61762 0.62777 0.63171 0.64097 0.65409 0.67327 0.68700 0.70791 0.73332 0.74273 0.76335 0.76955 0.79276 0.80301 0.81448 0.82849 0.84005 0.84129 0.85567 0.87955 0.88759 0.90812 0.92020 0.92341 0.94166 0.96841 0.97592 0.99172 1.00634 1.02520 1.03988 1.05110 1.05227 1.08429 1.08905 1.10145 1.11912 1.12553 1.14366 1.15490 1.18261 1.20940 1.24479 1.25400 1.27000 1.28181 1.34303 1.39446 1.44744 1.47154 1.49588 1.53112 1.57669 1.69552 1.73349 1.76505 22.31223 22.36183 22.43784 22.48558 22.52662 22.56952 22.58152 22.59097 22.60776 22.64471 22.64711 22.66722 22.67158 22.71096 31.48689 31.50382 41.44407 41.52543 41.53505 41.56715 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 O O O O N N 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 -0.247066 -0.424822 -0.276635 -0.227298 -0.368944 0.000733 -0.094704 -0.197271 -0.320942 -0.168750 -0.462471 -0.455463 0.241165 0.132291 -0.519757 0.471819 -0.301057 -0.501639 -0.186854 -0.329320 0.247922 0.285390 0.287386 0.298705 0.239672 0.235315 0.237324 0.232477 0.307643 0.384718 0.270046 0.229784 0.253009 0.248179 0.233645 0.245770 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 O O O O N N C C C C C C C C C C C C C C -0.247066 -0.040105 -0.276635 -0.227298 -0.061301 0.000733 0.153217 0.088119 -0.033556 0.129955 0.012516 0.014338 0.241165 0.132291 -0.019926 0.471819 -0.048048 -0.253460 0.046791 -0.083550 0.00000 -5.32266792e-01 3.64831472e-02 -3.04676352e-01 2.21527605e+02 2.05407032e-01 1.67238468e+02 1.60714064e+01 3.21338273e+00 1.14046231e+02 -6.0280 -4.5586 -0.0005 -0.0001 0.0007 6.1941 10.1973 18.8563 31.4201 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.5576 18.8349 31.3184 37.2951 43.5228 65.9965 113.6930 136.8495 160.6401 207.2845 221.8824 241.8024 256.8051 309.5178 322.4496 352.9889 388.5326 408.0579 455.4717 492.3604 498.1162 539.4480 574.8604 587.2739 610.4115 629.5567 636.5208 661.2922 678.1405 724.1537 727.2098 751.8020 777.5402 796.6982 804.8915 826.3828 840.4713 857.1062 892.7440 909.3784 916.1995 924.8487 939.5158 945.8477 963.4022 989.9191 993.9674 1002.9364 1019.2523 1026.8145 1027.6393 1037.9665 1053.4465 1078.3770 1087.2355 1115.4168 1144.2158 1174.3444 1186.0341 1191.7637 1202.6839 1204.8984 1216.1447 1230.5154 1236.1380 1239.4093 1262.3532 1267.1825 1284.5409 1293.1239 1301.3427 1309.9783 1321.5659 1331.9259 1350.7359 1361.1328 1417.2716 1456.9884 1458.3906 1469.5540 1474.9691 1490.4306 1559.1657 1587.5567 1606.3849 1658.5626 2991.8747 2994.5100 3027.1169 3038.4561 3049.8061 3050.6790 3086.9405 3105.8666 3109.3377 3109.9812 3130.8315 3136.0639 3138.1211 3165.9969 3512.3439 3547.5351 5.1059 5.0885 6.4186 8.4133 6.3047 4.5347 5.4117 4.9257 4.6965 4.0231 4.0071 6.1514 2.8160 3.6568 3.6832 4.3273 2.8327 3.5420 4.1870 4.6550 3.1266 3.7001 1.7007 3.2589 3.5028 3.7632 2.1255 3.4327 3.6493 2.0133 3.9456 4.5224 5.3734 2.4347 2.3593 2.5657 1.9794 4.7351 3.0026 3.7087 2.6215 1.4296 2.1578 1.9781 4.6057 1.4146 2.3692 3.2054 2.3741 3.3209 2.4683 3.2626 1.8249 2.5267 2.1150 1.6002 1.1896 1.2814 1.3908 1.4838 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