Gaussian 09 GINC-KIMIK2020 CBGUSER 000253593 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.22409999999985 0 1 AuxInfo=1/0/N:16,21,22,17,18,19,20,12,13,14,15,11,7,9,10,6,8,3,5,2,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:38OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s9;s7s10;s6;s6;s8;s8;s10;s12;s13;s14;s15;s17s18;s19s20;s7;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15088.inp" -scrdir="/scratch/" chk=000253593.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 000253593 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 4 5 3 4 6 5 7 8 9 12 13 11 23 14 15 10 24 11 16 25 17 26 18 27 19 28 20 29 30 31 32 21 33 21 34 22 35 22 36 37 38 1.4262 1.3969 1.4546 1.3755 1.4611 1.4213 1.4003 1.4553 1.3936 1.4051 1.4056 1.3904 1.0889 1.4057 1.4069 1.3983 1.0845 1.4199 1.4939 1.0884 1.3969 1.0891 1.3965 1.0894 1.3967 1.0912 1.3958 1.0913 1.0999 1.098 1.0999 1.3986 1.0888 1.399 1.0889 1.3987 1.0891 1.3992 1.089 1.0879 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 4 2 2 5 1 1 2 1 1 3 2 2 12 3 3 11 4 4 14 5 5 10 9 9 11 7 7 10 6 6 17 6 6 18 8 8 19 8 8 20 10 10 10 30 30 31 12 12 21 13 13 21 14 14 22 15 15 22 17 17 18 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 4 6 6 5 7 7 2 8 8 3 9 9 12 13 13 11 23 23 14 15 15 10 24 24 11 16 16 10 25 25 17 26 26 18 27 27 19 28 28 20 29 29 30 31 32 31 32 32 21 33 33 21 34 34 22 35 35 22 36 36 18 37 37 20 38 38 105.4102 106.77 124.7118 128.5142 106.0863 135.447 118.4623 111.3139 113.1267 135.5586 110.4192 125.3896 124.1911 119.9448 120.3327 119.7202 118.4561 120.2174 121.3262 120.2386 119.9874 119.7734 116.082 121.3132 122.6048 120.8996 120.1978 118.9025 121.9073 119.4456 118.647 119.9542 119.7525 120.2922 119.9465 119.7912 120.2619 119.8436 120.06 120.0963 119.9675 119.5094 120.5227 111.222 112.8861 111.2517 106.9942 107.1938 106.9879 120.2379 119.8115 119.9506 120.2449 119.8017 119.9533 120.2707 119.7351 119.9941 120.1474 119.8524 120.0002 119.8962 120.0618 120.042 119.9954 120.014 119.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 1 1 2 2 1 1 3 3 2 2 13 13 2 2 12 12 3 3 23 23 4 4 15 15 4 4 14 14 5 5 24 24 9 9 16 16 9 9 9 11 11 11 6 6 26 26 6 6 27 27 8 8 28 28 8 8 29 29 12 12 33 33 13 13 34 34 14 14 35 35 15 15 36 36 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 5 5 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 2 8 3 9 5 7 5 7 1 8 1 8 12 13 12 13 1 9 1 9 11 23 11 23 14 15 14 15 10 24 10 24 17 26 17 26 18 27 18 27 10 25 10 25 19 28 19 28 20 29 20 29 11 16 11 16 7 25 7 25 30 31 32 30 31 32 21 33 21 33 21 34 21 34 22 35 22 35 22 36 22 36 18 37 18 37 17 37 17 37 20 38 20 38 19 38 19 38 -0.1202 179.6012 0.0027 179.9318 -0.1753 -179.3683 179.1443 -0.0487 0.1854 -179.4486 -179.0998 1.2662 53.2463 -126.1929 -127.5863 52.9745 0.106 -179.8242 179.462 -0.4682 179.5598 -0.229 0.4418 -179.3471 -153.6682 26.027 25.961 -154.3438 -179.7448 0.2619 0.1749 -179.8183 -179.5633 0.8309 -0.1207 -179.7265 179.4464 -0.3068 0.0059 -179.7473 -0.1633 179.9553 179.6231 -0.2584 -179.79 0.3338 0.5141 -179.3621 179.8654 -0.354 -0.438 179.3426 0.1262 -179.9631 -179.8806 0.03 -0.1328 179.7496 179.9554 -0.1622 -119.8599 0.4215 120.716 60.0525 -179.6661 -59.3715 0.1462 -179.8397 179.7498 -0.2361 0.084 -179.817 179.836 -0.065 -0.2408 179.8956 179.6353 -0.2283 0.0873 -179.9454 -179.6911 0.2762 -0.0564 179.8821 179.9295 -0.132 -0.0591 -179.9976 179.8417 -0.0968 -0.111 -179.9921 179.7523 -0.1289 0.1881 -179.9308 -179.7792 0.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 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= 13530 NPrTT= 69888 LenC2= 11865 LenP2D= 38093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.63D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00657 0.00850 0.01215 0.01516 0.01609 0.01719 0.01749 0.01802 0.01809 0.01939 0.01968 0.01981 0.02013 0.02037 0.02038 0.02065 0.02074 0.02077 0.02095 0.02103 0.02105 0.02108 0.02112 0.02113 0.02118 0.02120 0.02121 0.02125 0.02143 0.02146 0.02154 0.02188 0.03198 0.07170 0.07249 0.14798 0.15931 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16014 0.16029 0.16052 0.21847 0.21998 0.22002 0.22011 0.22254 0.23398 0.23481 0.23550 0.24150 0.24609 0.24967 0.24979 0.25002 0.25149 0.29206 0.31958 0.32993 0.33691 0.33749 0.33951 0.34689 0.34808 0.34870 0.34916 0.34926 0.34933 0.34938 0.34948 0.34963 0.34980 0.35041 0.35240 0.35638 0.36116 0.37015 0.37202 0.39329 0.40743 0.41485 0.41596 0.41625 0.41774 0.42223 0.43172 0.44860 0.45026 0.45083 0.45301 0.45539 0.45668 0.45850 0.45928 0.46003 0.46272 0.47021 0.48909 0.50280 RFO step: Lambda=-3.24053701D-07. 1 2 3 0.00217690 0.00000234 0.00000000 0.00000136 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.70872 2.65612 2.76221 2.64409 2.80103 2.68467 2.68166 2.77074 2.64846 2.68840 2.68803 2.66097 2.06823 2.69180 2.69335 2.67626 2.06759 2.70491 2.87129 2.07287 2.66849 2.07089 2.66638 2.07027 2.66327 2.06667 2.66359 2.06728 2.09080 2.08486 2.09072 2.67195 2.07084 2.67452 2.07083 2.67446 2.07057 2.67331 2.07063 2.07048 2.07033 1.85917 1.86068 2.17146 2.24982 1.86602 2.35589 2.06070 1.92282 1.99373 2.36601 1.91598 2.19652 2.17067 2.09621 2.11967 2.06646 2.06851 2.10930 2.10533 2.12423 2.08858 2.07006 2.04628 2.11725 2.11965 2.08350 2.10685 2.09282 2.13653 2.08067 2.06598 2.10892 2.08166 2.09225 2.10743 2.08131 2.09439 2.10249 2.09253 2.08807 2.10536 2.07690 2.10092 1.94175 1.94782 1.94164 1.88069 1.86820 1.88024 2.09843 2.08921 2.09554 2.10035 2.08791 2.09489 2.10392 2.08456 2.09466 2.10081 2.08746 2.09491 2.08475 2.09964 2.09879 2.08360 2.09925 2.10031 -0.01123 3.09843 0.00310 3.13830 -0.01232 -3.11517 3.08013 -0.02273 0.01458 -3.08542 -3.07490 0.10828 0.85499 -2.24168 -2.34714 0.83937 0.00564 -3.12967 3.11618 -0.01913 3.11738 -0.01335 0.01779 -3.11294 -2.74918 0.36510 0.34959 -2.81930 -3.12854 0.01099 0.00576 -3.13789 -3.10841 0.06170 -0.01038 -3.12346 3.10790 -0.02227 0.01049 -3.11968 -0.00461 3.13994 3.12615 -0.01248 3.13072 0.00389 0.01616 -3.11068 -3.12961 0.00857 -0.01448 3.12370 0.00825 -3.13813 -3.13128 0.00552 -0.00889 3.12977 3.13745 -0.00708 -2.09185 0.00943 2.11005 1.04493 -3.13698 -1.03635 0.00520 -3.13234 3.11810 -0.01943 -0.00542 -3.13813 3.12466 -0.00805 -0.00608 -3.13712 3.12079 -0.01025 0.00267 -3.13915 -3.13546 0.00590 0.00012 3.13911 3.13764 -0.00655 -0.00001 -3.13900 3.13266 -0.00633 -0.00598 -3.14048 3.12500 -0.00951 0.00768 -3.14101 -3.13369 0.00081 0.00005 -0.00010 0.00007 -0.00012 0.00002 0.00006 -0.00005 0.00010 0.00005 0.00000 0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00009 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00005 0.00000 0.00002 0.00000 0.00003 0.00004 0.00004 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 0.00004 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00008 0.00005 -0.00005 0.00004 0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00001 -0.00002 0.00003 -0.00005 0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00004 -0.00002 -0.00003 0.00005 0.00003 0.00003 -0.00006 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00005 0.00003 -0.00004 -0.00002 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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0.00004 0.00003 -0.00005 0.00001 0.00004 -0.00002 0.00003 0.00000 0.00006 -0.00004 -0.00002 0.00006 0.00002 -0.00008 0.00095 -0.00010 -0.00031 -0.00036 0.00097 0.00025 0.00018 -0.00054 -0.00119 0.00020 -0.00033 0.00106 0.00122 0.00236 0.00024 0.00138 -0.00040 -0.00036 0.00018 0.00022 0.00068 0.00041 -0.00010 -0.00037 -0.00069 -0.00188 -0.00212 -0.00330 -0.00010 -0.00007 -0.00015 -0.00012 0.00033 0.00014 -0.00079 -0.00098 -0.00042 -0.00030 0.00071 0.00083 -0.00008 -0.00018 0.00018 0.00009 -0.00078 -0.00051 0.00039 0.00066 0.00057 0.00078 -0.00058 -0.00037 -0.00003 0.00005 -0.00007 0.00001 0.00015 0.00025 0.00007 0.00017 -0.00065 -0.00069 -0.00073 -0.00057 -0.00060 -0.00065 0.00024 0.00034 0.00044 0.00053 -0.00009 -0.00020 -0.00021 -0.00032 0.00001 0.00003 -0.00026 -0.00023 0.00037 0.00030 0.00015 0.00008 0.00039 0.00003 0.00029 -0.00006 -0.00047 -0.00011 -0.00035 0.00001 -0.00023 0.00019 -0.00025 0.00017 0.00004 -0.00038 0.00012 -0.00030 0.00007 -0.00032 0.00032 -0.00030 -0.00003 0.00023 -0.00014 0.00042 0.00019 0.00001 0.00009 0.00004 0.00013 -0.00003 -0.00001 -0.00004 -0.00006 0.00004 -0.00030 -0.00007 0.00007 -0.00001 0.00010 0.00000 0.00017 -0.00003 0.00005 -0.00002 0.00009 0.00012 0.00010 0.00006 0.00002 0.00006 0.00002 -0.00001 -0.00001 0.00009 -0.00001 0.00000 0.00003 0.00015 0.00014 -0.00051 0.00033 -0.00023 0.00032 -0.00007 -0.00007 -0.00038 0.00038 0.00004 -0.00004 0.00000 0.00018 -0.00025 0.00005 0.00016 -0.00021 0.00005 -0.00010 0.00000 0.00008 -0.00011 -0.00029 0.00040 0.00017 0.00017 -0.00034 -0.00015 0.00012 0.00003 -0.00005 0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00015 -0.00015 -0.00005 0.00009 -0.00005 0.00027 0.00053 0.00026 -0.00047 -0.00020 -0.00048 0.00001 0.00005 -0.00006 -0.00005 0.00009 -0.00004 -0.00008 0.00007 0.00001 -0.00002 0.00005 -0.00003 0.00004 -0.00002 -0.00002 0.00007 0.00000 -0.00007 0.00096 -0.00071 -0.00035 -0.00043 0.00093 0.00011 0.00006 -0.00075 -0.00117 0.00103 -0.00022 0.00197 0.00185 0.00236 0.00077 0.00128 -0.00035 -0.00027 0.00031 0.00039 0.00070 0.00042 -0.00018 -0.00046 -0.00126 -0.00191 -0.00352 -0.00417 -0.00020 -0.00007 -0.00029 -0.00016 -0.00005 -0.00042 -0.00055 -0.00092 0.00000 0.00014 0.00049 0.00064 -0.00010 -0.00018 0.00018 0.00010 -0.00064 -0.00049 0.00000 0.00015 0.00047 0.00052 -0.00017 -0.00011 -0.00001 0.00010 -0.00014 -0.00003 0.00020 0.00028 0.00009 0.00017 -0.00076 -0.00080 -0.00087 -0.00065 -0.00069 -0.00076 0.00013 0.00022 0.00050 0.00059 -0.00001 -0.00020 -0.00016 -0.00034 0.00014 0.00003 -0.00001 -0.00013 0.00019 0.00014 0.00013 0.00009 0.00036 0.00000 0.00027 -0.00009 -0.00042 -0.00006 -0.00023 0.00013 -0.00012 0.00016 0.00000 0.00028 -0.00005 -0.00033 0.00000 -0.00028 2.70879 2.65580 2.76253 2.64379 2.80101 2.68489 2.68152 2.77116 2.64865 2.68841 2.68812 2.66101 2.06836 2.69177 2.69333 2.67622 2.06753 2.70494 2.87099 2.07280 2.66857 2.07088 2.66649 2.07028 2.66344 2.06664 2.66364 2.06726 2.09089 2.08498 2.09082 2.67201 2.07086 2.67458 2.07084 2.67445 2.07056 2.67340 2.07062 2.07049 2.07036 1.85932 1.86081 2.17095 2.25015 1.86578 2.35622 2.06063 1.92275 1.99335 2.36639 1.91602 2.19648 2.17067 2.09639 2.11942 2.06651 2.06867 2.10909 2.10538 2.12412 2.08859 2.07015 2.04617 2.11696 2.12005 2.08368 2.10702 2.09248 2.13638 2.08080 2.06600 2.10887 2.08169 2.09228 2.10742 2.08134 2.09437 2.10248 2.09269 2.08792 2.10532 2.07699 2.10087 1.94203 1.94835 1.94191 1.88022 1.86800 1.87976 2.09844 2.08926 2.09548 2.10029 2.08801 2.09485 2.10383 2.08463 2.09467 2.10079 2.08751 2.09488 2.08479 2.09962 2.09877 2.08367 2.09924 2.10024 -0.01027 3.09773 0.00276 3.13787 -0.01139 -3.11506 3.08019 -0.02348 0.01342 -3.08439 -3.07512 0.11026 0.85684 -2.23932 -2.34637 0.84065 0.00529 -3.12994 3.11649 -0.01874 3.11808 -0.01293 0.01761 -3.11340 -2.75045 0.36319 0.34608 -2.82347 -3.12874 0.01092 0.00547 -3.13805 -3.10846 0.06128 -0.01093 -3.12438 3.10790 -0.02212 0.01098 -3.11904 -0.00471 3.13976 3.12633 -0.01238 3.13008 0.00340 0.01616 -3.11052 -3.12914 0.00909 -0.01464 3.12359 0.00824 -3.13803 -3.13142 0.00550 -0.00869 3.13005 3.13754 -0.00691 -2.09261 0.00863 2.10918 1.04428 -3.13767 -1.03711 0.00532 -3.13212 3.11860 -0.01885 -0.00544 -3.13833 3.12450 -0.00839 -0.00594 -3.13709 3.12079 -0.01037 0.00286 -3.13901 -3.13533 0.00599 0.00049 3.13912 3.13791 -0.00664 -0.00043 -3.13906 3.13243 -0.00620 -0.00610 -3.14032 3.12499 -0.00923 0.00763 -3.14134 -3.13369 0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000025 0.009232 0.002177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.233900e-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 R40 R41 1 1 2 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 4 5 3 4 6 5 7 8 9 12 13 11 23 14 15 10 24 11 16 25 17 26 18 27 19 28 20 29 30 31 32 21 33 21 34 22 35 22 36 37 38 1.4334 1.4056 1.4617 1.3992 1.4822 1.4207 1.4191 1.4662 1.4015 1.4226 1.4224 1.4081 1.0945 1.4244 1.4253 1.4162 1.0941 1.4314 1.5194 1.0969 1.4121 1.0959 1.411 1.0955 1.4093 1.0936 1.4095 1.094 1.1064 1.1033 1.1064 1.4139 1.0958 1.4153 1.0958 1.4153 1.0957 1.4147 1.0957 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 3 3 4 2 2 5 1 1 2 1 1 3 2 2 12 3 3 11 4 4 14 5 5 10 9 9 11 7 7 10 6 6 17 6 6 18 8 8 19 8 8 20 10 10 10 30 30 31 12 12 21 13 13 21 14 14 22 15 15 22 17 17 18 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 4 6 6 5 7 7 2 8 8 3 9 9 12 13 13 11 23 23 14 15 15 10 24 24 11 16 16 10 25 25 17 26 26 18 27 27 19 28 28 20 29 29 30 31 32 31 32 32 21 33 33 21 34 34 22 35 35 22 36 36 18 37 37 20 38 38 106.5226 106.6089 124.4154 128.9054 106.9149 134.9828 118.0694 110.1694 114.2322 135.5626 109.7777 125.8511 124.3702 120.1042 121.4481 118.3992 118.5167 120.8539 120.6265 121.7091 119.667 118.6059 117.2433 121.3095 121.4471 119.376 120.7137 119.9098 122.4142 119.2139 118.3717 120.832 119.2705 119.8774 120.7469 119.2502 119.9997 120.4637 119.8934 119.6375 120.6285 118.9975 120.3738 111.2543 111.6019 111.248 107.7555 107.0399 107.7296 120.2309 119.7031 120.0656 120.341 119.6285 120.0285 120.5456 119.4365 120.0152 120.3675 119.6028 120.0297 119.4472 120.3008 120.2518 119.3817 120.278 120.3391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 1 1 2 2 1 1 3 3 2 2 13 13 2 2 12 12 3 3 23 23 4 4 15 15 4 4 14 14 5 5 24 24 9 9 16 16 9 9 9 11 11 11 6 6 26 26 6 6 27 27 8 8 28 28 8 8 29 29 12 12 33 33 13 13 34 34 14 14 35 35 15 15 36 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 5 5 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 2 8 3 9 5 7 5 7 1 8 1 8 12 13 12 13 1 9 1 9 11 23 11 23 14 15 14 15 10 24 10 24 17 26 17 26 18 27 18 27 10 25 10 25 19 28 19 28 20 29 20 29 11 16 11 16 7 25 7 25 30 31 32 30 31 32 21 33 21 33 21 34 21 34 22 35 22 35 22 36 22 36 18 37 18 37 17 37 17 37 20 38 20 38 19 38 19 -0.6434 177.5272 0.1779 179.8114 -0.7056 -178.4861 176.4782 -1.3023 0.8356 -176.7814 -176.1788 6.2042 48.9873 -128.4389 -134.4814 48.0925 0.3232 -179.317 178.5441 -1.096 178.6128 -0.765 1.0195 -178.3583 -157.5167 20.9188 20.0303 -161.5343 -179.2522 0.6297 0.33 -179.7881 -178.0987 3.5352 -0.5948 -178.9609 178.0696 -1.2758 0.6008 -178.7446 -0.264 179.9055 179.1153 -0.7152 179.3773 0.2229 0.9258 -178.2286 -179.3135 0.4909 -0.8295 178.9748 0.4725 -179.8018 -179.4093 0.3165 -0.5093 179.3226 179.7627 -0.4054 -119.8541 0.5403 120.8972 59.8702 -179.7355 -59.3785 0.2978 -179.4697 178.654 -1.1135 -0.3107 -179.8017 179.0299 -0.4611 -0.3484 -179.7436 178.8082 -0.587 0.1528 -179.8603 -179.6489 0.338 0.007 179.858 179.7736 -0.3754 -0.0005 -179.8516 179.4885 -0.3626 -0.3426 -179.9364 179.0491 -0.5447 0.4399 -179.9666 -179.547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.24770 0.51931 0.24955 0.51953 0.24707 0.51933 0.24823 0.0843 0.9508 -0.0491 0.9558 -108.2824 -117.6308 -127.5190 -1.8595 -1.8357 -6.9222 9.5284 0.1799 -9.7082 -1.8595 -1.8357 -6.9222 18.6526 10.2278 -6.3913 -22.0679 -13.8583 1.8291 -6.6857 9.0073 2.8437 0.1707 -5456.7546 -3342.2702 -470.4803 29.8102 65.5315 -86.7084 150.2024 48.5096 288.9046 -1424.3384 -1130.2956 -632.1207 84.7543 -28.2127 -15.9357 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 0 268.22409999999985 AuxInfo=1/0/N:16,21,22,17,18,19,20,12,13,14,15,11,7,9,10,6,8,3,5,2,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:38OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s9;s7s10;s6;s6;s8;s8;s10;s12;s13;s14;s15;s17s18;s19s20;s7;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322798 0.000000 2.311973 1.461697 0.000000 1.433392 1.399191 2.294226 0.000000 1.405557 2.315862 1.420666 2.275116 0.000000 3.770233 1.482243 2.604355 2.599961 3.744283 0.000000 3.633542 2.661367 1.419071 3.701740 2.435014 3.309930 0.000000 2.435075 2.652761 3.753521 1.466213 3.623839 3.381429 5.150490 0.000000 2.499451 3.672020 2.496110 3.638564 1.401503 5.040266 2.881266 4.901697 0.000000 3.742482 4.278454 2.853142 4.642961 2.405633 5.425315 2.488466 6.027298 1.416216 0.000000 4.154836 3.862715 2.429925 4.642103 2.759946 4.693507 1.408123 6.104799 2.458309 1.431376 0.000000 4.773513 2.517200 3.186396 3.745803 4.490381 1.422642 3.414464 4.563544 5.638607 5.755259 4.788151 0.000000 4.535405 2.533852 3.748549 3.243819 4.742928 1.422442 4.470471 3.582529 6.061841 6.523231 5.826266 2.443802 0.000000 3.736597 3.244537 4.586285 2.524738 4.772181 3.387056 5.883248 1.424439 6.113381 7.125826 7.004619 4.388936 3.342787 0.000000 2.799206 3.853329 4.701622 2.499961 4.181888 4.733611 6.115392 1.425258 5.235398 6.525897 6.871951 5.960360 4.822029 2.450393 0.000000 5.046853 5.795695 4.372098 6.085813 3.813781 6.934244 3.865876 7.420736 2.551941 1.519423 2.554685 7.198967 8.021555 8.571878 7.779449 0.000000 6.113854 3.817551 4.540972 4.983910 5.872264 2.465196 4.612152 5.601130 7.010537 7.043165 5.961927 1.412106 2.823203 5.156503 7.010035 8.451387 0.000000 5.928279 3.826787 4.950069 4.616885 6.066034 2.463012 5.439012 4.833936 7.353802 7.682093 6.822407 2.820727 1.410989 4.299885 6.070476 9.160904 2.443332 0.000000 4.866864 4.643371 5.968278 3.811534 6.035900 4.713281 7.284780 2.459853 7.327002 8.422798 8.380626 5.665454 4.437358 1.409344 2.821660 9.833915 6.266308 5.181513 0.000000 4.193861 5.087550 6.058178 3.796839 5.583304 5.756205 7.473902 2.462733 6.615152 7.923912 8.271165 6.951736 5.634977 2.825665 1.409514 9.154035 7.859232 6.721498 2.443112 0.000000 6.607089 4.334847 5.279212 5.343950 6.549368 2.853146 5.504951 5.719952 7.771709 7.915631 6.887649 2.450265 2.451830 5.124539 7.063513 9.359253 1.413933 1.415296 6.057994 7.764195 0.000000 5.060264 5.416373 6.601655 4.316795 6.384664 5.755899 7.990133 2.850818 7.552231 8.782366 8.949058 6.835636 5.480818 2.452880 2.450321 10.103226 7.545858 6.343535 1.415263 1.414657 7.332802 0.000000 4.503039 3.015134 2.191948 4.282796 3.438787 3.149838 1.094460 5.655964 3.975516 3.477342 2.179652 2.912089 4.250715 6.174765 6.760355 4.734161 3.894299 4.973970 7.579209 8.063024 4.832308 8.428241 0.000000 2.800779 4.488306 3.482196 4.154680 2.180602 5.924363 3.975212 5.216559 1.094121 2.195351 3.462254 6.609094 6.874860 6.520615 5.265856 2.788127 7.997031 8.216612 7.612877 6.574096 8.717404 7.646309 5.069483 0.000000 5.251230 4.799877 3.424686 5.687668 3.856717 5.439538 2.166513 7.153377 3.441656 2.178130 1.096916 5.332645 6.549117 7.992543 7.956687 2.733019 6.358637 7.407282 9.383543 9.353832 7.330094 10.002633 2.501134 4.359460 0.000000 4.720333 2.722399 2.987436 3.933667 4.247676 2.179300 3.014307 4.905279 5.245247 5.242531 4.263477 1.095866 3.437218 4.872839 6.263082 6.619304 2.176397 3.916429 6.186290 7.329172 3.441616 7.305594 2.561445 6.228263 4.757095 0.000000 4.284902 2.748571 3.971485 3.048069 4.703586 2.178633 4.870561 3.162337 6.016102 6.636444 6.127036 3.436783 1.095542 3.094640 4.192416 8.111789 3.918660 2.176439 4.063522 4.950818 3.443561 4.902001 4.839630 6.712445 6.930719 4.342749 0.000000 4.110220 2.990498 4.398109 2.756436 4.886801 2.731380 5.548696 2.185829 6.266332 7.107650 6.781072 3.516255 2.760105 1.093633 3.445105 8.595491 4.163874 3.547008 2.169486 3.919096 4.182436 3.439724 5.668749 6.826429 7.692036 4.057756 2.867714 0.000000 2.435660 4.059926 4.592019 2.700005 3.790576 5.169361 5.960499 2.177105 4.629814 5.982455 6.518804 6.408550 5.376163 3.439323 1.093957 7.118480 7.562147 6.708344 3.915573 2.177799 7.697744 3.443146 6.734382 4.497402 7.608952 6.617271 4.720146 4.347289 0.000000 5.708937 6.303323 4.876962 6.682805 4.456550 7.347057 4.213030 8.040866 3.284133 2.179816 2.873587 7.625992 8.333931 9.199591 8.398535 1.106404 8.800190 9.419066 10.476551 9.783452 9.635591 10.747893 4.960394 3.552593 2.785643 7.126674 8.397783 9.208381 7.714964 0.000000 5.080927 6.242039 4.905100 6.292453 4.049268 7.508257 4.668044 7.513083 2.655879 2.181770 3.478948 7.899905 8.559096 8.750177 7.677549 1.103260 9.210212 9.780166 9.929411 9.001795 10.078938 10.051668 5.626466 2.432128 3.806820 7.344571 8.543073 8.900627 6.910852 1.784882 0.000000 5.718181 6.303942 4.870933 6.687582 4.458830 7.362370 4.208465 8.036962 3.290030 2.179705 2.870171 7.431065 8.551813 9.102982 8.483905 1.106362 8.646509 9.625482 10.385867 9.849725 9.674581 10.731626 4.960286 3.565040 2.783951 6.718186 8.758341 9.041919 7.887905 1.779205 1.784553 0.000000 6.938312 4.690404 5.236851 5.886144 6.586042 3.453819 5.102087 6.543466 7.628255 7.521850 6.357276 2.174499 3.919026 6.068641 7.964242 8.854262 1.095842 3.438741 7.149746 8.812254 2.180044 8.463244 4.279081 8.639882 6.612987 2.501071 5.014487 5.037100 8.508734 9.207545 9.671141 8.922463 0.000000 6.647001 4.704369 5.858111 5.329460 6.890936 3.451523 6.385688 5.350336 8.181777 8.559825 7.741510 3.916525 2.172685 4.742067 6.451730 10.028302 3.438257 1.095835 5.396396 6.944689 2.180868 6.482321 5.941130 8.998216 8.327010 5.012250 2.500523 4.120038 7.125212 10.234704 10.617623 10.553414 4.347529 0.000000 5.839102 5.331501 6.716363 4.691118 6.930204 5.138703 7.961254 3.448225 8.253118 9.282656 9.131557 5.916563 4.754718 2.169019 3.917301 10.721715 6.299212 5.222276 1.095699 3.438072 5.988146 2.180583 8.138428 8.597584 10.092754 6.489364 4.518834 2.488670 5.011175 11.366704 10.871397 11.223749 7.110957 5.347963 0.000000 4.821852 6.008968 6.857801 4.669644 6.218899 6.768822 8.266880 3.451728 7.103826 8.465468 8.952146 7.992114 6.635892 3.921379 2.170994 9.591549 8.927383 7.735807 3.438330 1.095730 8.819518 2.180218 8.926738 6.907394 10.043399 8.342762 5.882911 5.014781 2.503956 10.208557 9.325224 10.329283 9.887980 7.908213 4.347182 0.000000 7.699604 5.430447 6.347972 6.422855 7.636125 3.948798 6.485838 6.724064 8.841243 8.930143 7.844153 3.444102 3.444747 6.021767 8.047848 10.349040 2.182408 2.183113 6.825000 8.661715 1.095652 8.124821 5.730663 9.799293 8.205850 4.347602 4.348555 5.066442 8.721705 10.587866 11.103136 10.633050 2.515748 2.515686 6.618647 9.714676 0.000000 6.123533 6.498190 7.696682 5.412356 7.464039 6.766167 9.083151 3.946389 8.605553 9.856077 10.043220 7.809631 6.399915 3.445065 3.443620 11.156941 8.430306 7.143260 2.183297 2.183404 8.133877 1.095573 9.505631 8.649580 11.097877 8.303637 5.807751 4.342670 4.349795 11.806699 11.068578 11.787381 9.327453 7.173940 2.515765 2.516408 8.848765 0.000000 0.3501351 0.2221503 0.1410918 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= 243 243 243 243 243 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 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= 13530 NPrTT= 69888 LenC2= 11813 LenP2D= 37808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.99D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -883.555702920608 -883.642458306497 -0.086755385889 -883.777696774103 -0.135238467606 -883.338971335479 0.438725438624 -883.831504017353 -0.492532681874 -883.872296411681 -0.040792394328 -883.873355633350 -0.001059221669 -883.873392749082 -0.000037115732 -883.873402542825 -0.000009793743 -883.873231482347 0.000171060479 -883.873231631399 -0.000000149053 -883.873231971465 -0.000000340066 -883.873232521392 -0.000000549927 -883.873232534903 -0.000000013511 -883.873232535552 -0.000000000649 -883.873232535739 -0.000000000186 -883.873232535754 -0.000000000015 -883.873232535744 0.000000000010 -883.873232536 18 8.802251432355e+02 -5.259852722828e+03 1.893075960274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31698386e-02 3.74085209e-01 -1.93055149e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001729456 0.001630391 0.001255399 0.010292588 0.004190512 -0.003035368 -0.007622210 -0.012967934 -0.000048817 -0.006247587 -0.016064773 0.004131420 0.001605231 -0.000107631 0.000371868 0.000982910 -0.006606304 0.002106793 -0.004667513 0.011689322 -0.001755193 0.008113096 0.008586496 -0.001539765 -0.008640610 -0.000373982 0.000019512 0.007149227 0.001018889 -0.000361639 0.005459869 0.000097024 0.000214135 0.005431862 0.000779990 -0.003620971 -0.002660375 -0.001268614 0.005349551 -0.003787024 0.007320326 -0.004954687 0.006479217 -0.006423546 0.004424014 0.011846928 -0.003868508 0.000529965 0.002287640 0.006442307 -0.008470713 -0.007318618 0.001681589 0.007578671 -0.006281897 0.006079848 -0.004903405 0.000171668 -0.008006771 0.004615530 -0.005484459 0.009190301 -0.001590706 -0.010846742 -0.005516463 0.001342943 0.000151160 0.004257953 -0.000422417 0.002161230 -0.005702465 0.000899544 0.004567516 0.003005445 -0.000445500 0.002556309 -0.001726951 -0.003033796 -0.000063856 -0.002417384 0.002841731 -0.000022858 0.000727937 -0.001234310 0.001512263 -0.000359748 0.000581829 0.002931357 0.002356946 0.002667502 -0.001103667 -0.003778368 0.000532326 0.002885876 0.001547266 -0.003250090 0.000720796 0.002862931 -0.003857584 -0.003222350 0.001310955 0.003247550 -0.003436365 0.001762551 -0.002243719 -0.000462616 -0.003850842 0.002375300 -0.002739335 0.004579397 -0.000608404 -0.004428119 -0.002078091 0.000291500 0.016064773 0.004804121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.880005299948 -883.880047767378 -0.000042467430 -883.880047185262 0.000000582116 -883.880048046692 -0.000000861431 -883.880048069590 -0.000000022897 -883.880048081457 -0.000000011868 -883.880048082040 -0.000000000583 -883.880048082062 -0.000000000022 -883.880048082109 -0.000000000046 -883.880048082 9 8.792738217404e+02 -5.221885377600e+03 1.874639518884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820187 -9.965740 -9.958532 -9.925077 -9.924331 -9.919608 -9.919334 -9.914885 -9.910028 -9.909607 -9.909316 -9.908846 -9.908478 -9.908129 -9.907775 -9.907759 -9.907328 -9.907081 -9.906766 -9.905377 -9.902530 -9.893323 -1.008786 -0.788046 -0.784228 -0.775592 -0.740096 -0.708994 -0.687311 -0.678186 -0.675420 -0.671878 -0.661739 -0.617660 -0.577436 -0.561191 -0.554584 -0.545560 -0.537731 -0.520352 -0.503548 -0.478001 -0.459702 -0.445543 -0.439258 -0.424142 -0.410076 -0.408400 -0.399324 -0.395295 -0.391232 -0.387384 -0.380081 -0.375087 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57.406172 57.410213 57.405491 57.401613 57.400461 57.391264 57.396229 57.398700 57.398389 57.395855 57.399354 57.391179 57.381806 57.381798 57.387088 105.841471 8.792738217404D+02 PT2454.500S 2018-02-12T12:14:17.000+01:00 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.276757 0.119651 0.121202 0.104356 0.182496 0.305843 -0.388197 0.307688 -0.589769 0.505173 -0.382745 -0.428389 -0.416738 -0.386719 -0.384426 -0.830946 -0.237627 -0.228793 -0.247028 -0.239450 -0.250807 -0.249892 0.256431 0.264454 0.233302 0.259744 0.265840 0.264391 0.262379 0.232014 0.227245 0.231524 0.231608 0.232893 0.233080 0.231142 0.233390 0.232438 0.00000 -9.91961 -9.91933 -9.91489 -9.91003 -9.90961 -9.90932 -9.90885 -9.90848 -9.90813 -9.90778 -9.90776 -9.90733 -9.90708 -9.90677 -9.90538 -9.90253 -9.89332 -1.00879 -0.78805 -0.78423 -0.77559 -0.74010 -0.70899 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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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1.17438 0.81400 0.75156 0.55980 0.93962 0.87602 0.79546 0.11779 0.12701 0.21943 1.17419 0.81431 0.72301 0.73546 0.87778 0.92817 0.92516 0.16083 0.24809 0.22855 1.17441 0.81413 0.75403 0.53035 0.83810 0.88987 0.87673 0.09808 0.11474 0.14837 1.17442 0.81414 0.75486 0.52452 0.84987 0.88165 0.87259 0.20265 0.03602 0.11661 1.17441 0.81412 0.75419 0.52588 0.92559 0.87958 0.80098 0.11527 0.05033 0.19897 1.17441 0.81412 0.75341 0.53552 0.90853 0.89722 0.80012 -0.03320 0.17524 0.20926 1.17442 0.81416 0.75436 0.54144 0.84301 0.89914 0.85966 0.14697 0.15925 0.05513 1.17442 0.81415 0.75500 0.53833 0.92807 0.87885 0.79316 0.12131 0.07296 0.17311 0.51532 0.23087 0.51253 0.23139 0.51572 0.25704 0.51580 0.23012 0.51501 0.22502 0.51519 0.22510 0.51385 0.22544 0.50780 0.26088 0.51158 0.26285 0.50786 0.26125 0.51612 0.25633 0.51592 0.25490 0.51606 0.25505 0.51615 0.25690 0.51588 0.25436 0.51590 0.25461 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.285781 0.114238 0.121886 0.104549 0.187397 0.301780 -0.379584 0.296070 -0.562106 0.475494 -0.374357 -0.417024 -0.408185 -0.377953 -0.375059 -0.815556 -0.238818 -0.227308 -0.239328 -0.234634 -0.247545 -0.249367 0.253809 0.256078 0.227237 0.254075 0.259968 0.259717 0.260717 0.231316 0.225571 0.230893 0.227545 0.229174 0.228889 0.226957 0.229759 0.229484 0.00000 6.56392653e-02 3.56684236e-01 -3.63381588e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1668 0.9066 -0.0924 0.9264 -107.2575 -116.8234 -128.8304 -1.6913 -2.0103 -7.0691 10.3796 0.8137 -11.1933 -1.6913 -2.0103 -7.0691 23.3850 10.6511 -7.2807 -23.6942 -15.6165 1.9641 -4.0446 9.5887 1.7473 -2.1527 -5515.0688 -3468.7405 -468.8889 10.9248 77.7834 -104.9002 157.7846 62.1407 315.7393 -1465.0013 -1157.1339 -664.7800 91.9285 -28.1171 -24.4723 0 -883.8800481 6.651E-9 6.157E-5 7.7170075,0.6049669,-8.3219744,-1.2574507,-1.4945753,-5.2556692 C01[X(C21H16O1)] 0.0656393 0.3566842 -0.0363382 @ 0.000113884 0.000020122 -0.000030175 -0.000142947 -0.000250086 -0.000032601 0.000109366 0.000197150 0.000044686 0.000073048 0.000242613 0.000020842 -0.000157395 -0.000115968 0.000016463 0.000020614 0.000053673 -0.000084526 -0.000014465 -0.000095071 0.000016499 -0.000139846 -0.000099263 0.000049889 0.000123372 -0.000004043 -0.000004565 0.000002162 -0.000078122 0.000017271 0.000065909 0.000054502 -0.000009236 -0.000007435 -0.000031890 -0.000009633 0.000028801 -0.000027587 0.000033862 0.000096600 0.000044729 0.000008884 0.000050095 0.000012822 -0.000042475 -0.000204215 0.000107831 -0.000011983 0.000020361 0.000010441 -0.000014016 -0.000015187 0.000016583 0.000026910 -0.000063220 -0.000011982 -0.000016865 0.000009084 -0.000028299 0.000018327 -0.000011488 -0.000000675 -0.000007543 -0.000001538 0.000035980 0.000000350 -0.000024323 0.000034790 -0.000011992 -0.000035550 -0.000010479 0.000005989 -0.000004384 -0.000013835 -0.000003645 0.000025326 0.000004375 0.000004562 0.000004684 -0.000001357 0.000012269 -0.000012156 -0.000001647 -0.000003759 -0.000002549 -0.000005255 0.000008028 0.000038645 -0.000003957 0.000022616 0.000051370 -0.000038817 0.000013796 0.000038136 -0.000022309 -0.000025122 -0.000004281 0.000003704 -0.000014667 -0.000008529 0.000007454 -0.000001684 -0.000002164 0.000000500 0.000003123 -0.000007114 0.000000815 0.000010088 -0.000002657 0.000007605 -0.000007371 -0.000010016 -0.000015048 -0.000002596 268.22409999999985 AuxInfo=1/0/N:16,21,22,17,18,19,20,12,13,14,15,11,7,9,10,6,8,3,5,2,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:38OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s9;s7s10;s6;s6;s8;s8;s10;s12;s13;s14;s15;s17s18;s19s20;s7;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000253593 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C21H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:16,21,22,17,18,19,20,12,13,14,15,11,7,9,10,6,8,3,5,2,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:38OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s9;s7s10;s6;s6;s8;s8;s10;s12;s13;s14;s15;s17s18;s19s20;s7;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15620.inp" -scrdir="/scratch/" chk=000253593-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 000253593 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000075 0.106995 0.019914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.853439e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1584.0920097687 252 592 252 75 75 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 0 268.22409999999985 AuxInfo=1/0/N:16,21,22,17,18,19,20,12,13,14,15,11,7,9,10,6,8,3,5,2,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:38OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s9;s7s10;s6;s6;s8;s8;s10;s12;s13;s14;s15;s17s18;s19s20;s7;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322799 0.000000 2.311974 1.461697 0.000000 1.433392 1.399190 2.294226 0.000000 1.405556 2.315861 1.420666 2.275115 0.000000 3.770233 1.482243 2.604356 2.599961 3.744283 0.000000 3.633541 2.661366 1.419070 3.701739 2.435014 3.309930 0.000000 2.435075 2.652761 3.753522 1.466214 3.623838 3.381429 5.150490 0.000000 2.499451 3.672021 2.496110 3.638564 1.401504 5.040267 2.881266 4.901698 0.000000 3.742482 4.278455 2.853142 4.642961 2.405633 5.425316 2.488467 6.027298 1.416216 0.000000 4.154836 3.862715 2.429924 4.642103 2.759946 4.693507 1.408123 6.104799 2.458309 1.431376 0.000000 4.773513 2.517199 3.186396 3.745802 4.490380 1.422641 3.414464 4.563544 5.638607 5.755259 4.788151 0.000000 4.535404 2.533851 3.748548 3.243818 4.742927 1.422441 4.470470 3.582529 6.061841 6.523230 5.826266 2.443801 0.000000 3.736597 3.244537 4.586285 2.524738 4.772180 3.387056 5.883247 1.424439 6.113381 7.125825 7.004619 4.388935 3.342786 0.000000 2.799207 3.853329 4.701623 2.499961 4.181888 4.733611 6.115393 1.425258 5.235398 6.525897 6.871952 5.960360 4.822029 2.450393 0.000000 5.046853 5.795695 4.372097 6.085813 3.813782 6.934245 3.865876 7.420736 2.551941 1.519423 2.554685 7.198967 8.021554 8.571878 7.779450 0.000000 6.113854 3.817551 4.540972 4.983910 5.872264 2.465195 4.612152 5.601131 7.010538 7.043165 5.961927 1.412106 2.823203 5.156503 7.010036 8.451386 0.000000 5.928278 3.826786 4.950069 4.616884 6.066033 2.463011 5.439012 4.833936 7.353801 7.682092 6.822406 2.820726 1.410989 4.299885 6.070475 9.160903 2.443333 0.000000 4.866865 4.643371 5.968279 3.811535 6.035900 4.713280 7.284779 2.459853 7.327002 8.422798 8.380626 5.665453 4.437358 1.409344 2.821660 9.833914 6.266308 5.181512 0.000000 4.193862 5.087550 6.058179 3.796840 5.583304 5.756205 7.473902 2.462733 6.615152 7.923912 8.271165 6.951736 5.634977 2.825665 1.409514 9.154036 7.859233 6.721498 2.443113 0.000000 6.607088 4.334846 5.279211 5.343950 6.549368 2.853145 5.504951 5.719953 7.771709 7.915631 6.887648 2.450264 2.451830 5.124539 7.063513 9.359252 1.413933 1.415297 6.057994 7.764195 0.000000 5.060264 5.416373 6.601655 4.316796 6.384664 5.755900 7.990133 2.850818 7.552231 8.782366 8.949058 6.835637 5.480818 2.452880 2.450320 10.103226 7.545859 6.343535 1.415264 1.414656 7.332803 0.000000 4.503039 3.015134 2.191948 4.282795 3.438787 3.149838 1.094460 5.655965 3.975516 3.477342 2.179651 2.912090 4.250715 6.174765 6.760355 4.734161 3.894299 4.973970 7.579209 8.063024 4.832308 8.428242 0.000000 2.800779 4.488306 3.482196 4.154679 2.180601 5.924363 3.975211 5.216559 1.094121 2.195351 3.462255 6.609094 6.874859 6.520614 5.265856 2.788127 7.997031 8.216611 7.612877 6.574097 8.717404 7.646309 5.069483 0.000000 5.251229 4.799876 3.424685 5.687667 3.856718 5.439538 2.166513 7.153377 3.441656 2.178131 1.096916 5.332644 6.549116 7.992542 7.956688 2.733019 6.358637 7.407281 9.383542 9.353832 7.330093 10.002633 2.501134 4.359459 0.000000 4.720333 2.722398 2.987436 3.933667 4.247676 2.179300 3.014306 4.905280 5.245248 5.242532 4.263477 1.095866 3.437217 4.872838 6.263082 6.619304 2.176397 3.916429 6.186290 7.329172 3.441615 7.305594 2.561446 6.228263 4.757095 0.000000 4.284902 2.748571 3.971485 3.048069 4.703586 2.178633 4.870560 3.162338 6.016102 6.636444 6.127036 3.436782 1.095542 3.094640 4.192417 8.111788 3.918659 2.176438 4.063522 4.950819 3.443560 4.902002 4.839630 6.712445 6.930718 4.342748 0.000000 4.110220 2.990498 4.398110 2.756436 4.886801 2.731380 5.548695 2.185829 6.266333 7.107651 6.781072 3.516255 2.760104 1.093633 3.445105 8.595491 4.163874 3.547008 2.169485 3.919097 4.182436 3.439725 5.668749 6.826429 7.692035 4.057755 2.867714 0.000000 2.435661 4.059927 4.592020 2.700006 3.790576 5.169362 5.960499 2.177105 4.629814 5.982456 6.518804 6.408550 5.376163 3.439323 1.093958 7.118480 7.562148 6.708344 3.915573 2.177799 7.697744 3.443146 6.734383 4.497402 7.608952 6.617272 4.720146 4.347290 0.000000 5.708937 6.303323 4.876962 6.682804 4.456551 7.347057 4.213030 8.040867 3.284133 2.179816 2.873587 7.625992 8.333931 9.199591 8.398536 1.106404 8.800190 9.419065 10.476552 9.783453 9.635591 10.747894 4.960394 3.552594 2.785643 7.126674 8.397783 9.208381 7.714965 0.000000 5.080926 6.242039 4.905100 6.292452 4.049269 7.508258 4.668044 7.513083 2.655879 2.181770 3.478948 7.899905 8.559095 8.750176 7.677549 1.103261 9.210212 9.780165 9.929411 9.001796 10.078938 10.051668 5.626466 2.432128 3.806820 7.344572 8.543073 8.900627 6.910852 1.784882 0.000000 5.718181 6.303943 4.870933 6.687582 4.458830 7.362371 4.208466 8.036963 3.290031 2.179705 2.870172 7.431065 8.551812 9.102982 8.483905 1.106362 8.646510 9.625482 10.385867 9.849725 9.674581 10.731627 4.960287 3.565040 2.783952 6.718187 8.758341 9.041920 7.887905 1.779205 1.784553 0.000000 6.938312 4.690403 5.236851 5.886143 6.586042 3.453819 5.102087 6.543467 7.628256 7.521850 6.357276 2.174500 3.919026 6.068641 7.964243 8.854261 1.095842 3.438742 7.149746 8.812254 2.180044 8.463245 4.279081 8.639882 6.612986 2.501071 5.014487 5.037100 8.508734 9.207545 9.671141 8.922464 0.000000 6.647001 4.704368 5.858111 5.329460 6.890936 3.451523 6.385687 5.350336 8.181777 8.559825 7.741509 3.916525 2.172685 4.742066 6.451730 10.028302 3.438258 1.095835 5.396396 6.944689 2.180868 6.482322 5.941130 8.998215 8.327009 5.012249 2.500522 4.120038 7.125212 10.234704 10.617623 10.553414 4.347530 0.000000 5.839102 5.331501 6.716364 4.691118 6.930203 5.138703 7.961253 3.448225 8.253118 9.282657 9.131556 5.916563 4.754718 2.169019 3.917300 10.721715 6.299213 5.222276 1.095699 3.438071 5.988146 2.180584 8.138429 8.597584 10.092754 6.489363 4.518834 2.488669 5.011175 11.366704 10.871397 11.223749 7.110957 5.347962 0.000000 4.821852 6.008968 6.857801 4.669645 6.218898 6.768822 8.266879 3.451728 7.103826 8.465468 8.952146 7.992114 6.635892 3.921379 2.170994 9.591548 8.927383 7.735806 3.438331 1.095729 8.819517 2.180218 8.926738 6.907394 10.043398 8.342762 5.882911 5.014781 2.503956 10.208557 9.325223 10.329283 9.887979 7.908213 4.347182 0.000000 7.699604 5.430446 6.347971 6.422854 7.636124 3.948797 6.485837 6.724064 8.841243 8.930142 7.844152 3.444101 3.444747 6.021766 8.047848 10.349039 2.182407 2.183113 6.825000 8.661715 1.095652 8.124821 5.730662 9.799292 8.205849 4.347601 4.348554 5.066442 8.721705 10.587866 11.103135 10.633050 2.515748 2.515686 6.618647 9.714675 0.000000 6.123534 6.498190 7.696682 5.412356 7.464039 6.766167 9.083151 3.946388 8.605553 9.856077 10.043220 7.809631 6.399915 3.445066 3.443619 11.156941 8.430306 7.143260 2.183297 2.183404 8.133877 1.095573 9.505632 8.649579 11.097876 8.303636 5.807752 4.342670 4.349794 11.806699 11.068578 11.787381 9.327453 7.173940 2.515765 2.516408 8.848764 0.000000 C21H16O 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 0 268.22409999999985 AuxInfo=1/0/N:16,21,22,17,18,19,20,12,13,14,15,11,7,9,10,6,8,3,5,2,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:38OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s9;s7s10;s6;s6;s8;s8;s10;s12;s13;s14;s15;s17s18;s19s20;s7;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3501351 0.2221503 0.1410918 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= 13530 NPrTT= 69888 LenC2= 11813 LenP2D= 37808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.99D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -883.585279772320 -883.660417408233 -0.075137635913 -883.782431770538 -0.122014362305 -883.406427442401 0.376004328136 -883.847276393368 -0.440848950967 -883.878626751306 -0.031350357937 -883.880006594272 -0.001379842966 -883.880076410123 -0.000069815851 -883.880082949458 -0.000006539335 -883.880085766567 -0.000002817109 -883.880084278995 0.000001487572 -883.880086389812 -0.000002110817 -883.880086375430 0.000000014381 -883.880086412899 -0.000000037469 -883.880086414696 -0.000000001796 -883.880086414805 -0.000000000109 -883.880086414841 -0.000000000036 -883.880086414812 0.000000000030 -883.880086415 18 8.792736225036e+02 -5.221885188419e+03 1.874639469732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227726. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 9.29D+02 1.96D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.81D+02 2.20D+00. 114 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 9.97D-01 7.41D-02. 114 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 5.03D-04 1.36D-03. 88 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.05D-07 2.04D-05. 13 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 6.83D-12 3.42D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.98D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 559 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.189 14.317 279.639 -6.461 -14.856 119.712 647.075 52.359 573.377 -23.877 -49.562 217.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3716.300S 2018-02-12T12:29:55.000+01:00 -18.82018 -9.96574 -9.95853 -9.92507 -9.92434 -9.91961 -9.91933 -9.91489 -9.91004 -9.90962 -9.90933 -9.90885 -9.90850 -9.90813 -9.90779 -9.90776 -9.90732 -9.90707 -9.90676 -9.90537 -9.90253 -9.89332 -1.00878 -0.78805 -0.78423 -0.77560 -0.74010 -0.70899 -0.68731 -0.67819 -0.67542 -0.67187 -0.66174 -0.61766 -0.57744 -0.56119 -0.55458 -0.54556 -0.53773 -0.52035 -0.50355 -0.47801 -0.45971 -0.44554 -0.43926 -0.42414 -0.41008 -0.40840 -0.39932 -0.39529 -0.39123 -0.38738 -0.38008 -0.37509 -0.37359 -0.37043 -0.36262 -0.34555 -0.33370 -0.33140 -0.32690 -0.32016 -0.31144 -0.30747 -0.30453 -0.30127 -0.29837 -0.29262 -0.26778 -0.23988 -0.23108 -0.22692 -0.22419 -0.20923 -0.18102 -0.07711 -0.04417 -0.04245 -0.03363 -0.02984 -0.01799 0.03026 0.07025 0.08697 0.09371 0.09638 0.10080 0.10272 0.10834 0.11888 0.12520 0.12996 0.13526 0.13979 0.14085 0.14271 0.14666 0.15417 0.15600 0.15880 0.16329 0.16746 0.17842 0.18070 0.19352 0.19413 0.20415 0.21215 0.21411 0.21740 0.22480 0.23603 0.23787 0.24692 0.25327 0.25673 0.25946 0.26916 0.27702 0.28511 0.28608 0.28777 0.29859 0.30285 0.30996 0.31353 0.32395 0.32598 0.32982 0.33799 0.34349 0.34706 0.35380 0.35892 0.36288 0.36695 0.36824 0.37423 0.37748 0.37980 0.38138 0.38648 0.39114 0.39459 0.39795 0.40678 0.40932 0.41184 0.41891 0.42114 0.42340 0.42638 0.43521 0.43825 0.44010 0.45046 0.45777 0.46473 0.47735 0.48809 0.50003 0.50308 0.51367 0.51834 0.52883 0.53303 0.55250 0.57346 0.58582 0.58919 0.60026 0.60684 0.61783 0.61987 0.62495 0.63677 0.64200 0.65644 0.66860 0.67516 0.68482 0.69565 0.71323 0.71645 0.72617 0.74311 0.77799 0.80571 0.82629 0.85169 0.87345 0.87923 0.89304 0.89793 0.91739 0.92563 0.93445 0.94293 0.95430 0.96988 0.97539 1.00069 1.00493 1.01045 1.03625 1.05119 1.06339 1.07067 1.07758 1.09208 1.10625 1.11388 1.13287 1.14127 1.15837 1.18071 1.20173 1.22190 1.23514 1.26387 1.28179 1.29036 1.30268 1.35500 1.36592 1.36706 1.44732 1.50164 1.50514 1.79878 22.26459 22.42224 22.42842 22.50331 22.54688 22.54957 22.55823 22.57575 22.58720 22.60505 22.63252 22.64566 22.67339 22.67989 22.68983 22.70964 22.72244 22.77072 22.77886 22.78369 22.81744 41.55001 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.285807 0.114114 0.121948 0.104739 0.187582 0.301806 -0.379678 0.296084 -0.562176 0.475413 -0.374304 -0.417008 -0.408247 -0.378014 -0.375056 -0.815570 -0.238839 -0.227230 -0.239382 -0.234711 -0.247594 -0.249362 0.253825 0.256118 0.227216 0.254032 0.259967 0.259739 0.260712 0.231330 0.225585 0.230906 0.227550 0.229148 0.228892 0.227007 0.229783 0.229479 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C C C C C C C C C C C C C -0.285807 0.114114 0.121948 0.104739 0.187582 0.301806 -0.125854 0.296084 -0.306058 0.475413 -0.147087 -0.162976 -0.148279 -0.118275 -0.114344 -0.127750 -0.011289 0.001918 -0.010489 -0.007705 -0.017811 -0.019883 0.00000 7.87810363e-02 3.54313246e-01 3.33878981e-02 3.53189391e+02 1.43174172e+01 2.79638685e+02 -6.46107948e+00 -1.48559564e+01 1.19711595e+02 -6.2871 -1.0441 -0.0003 0.0005 0.0007 6.4759 31.1697 47.3273 49.6810 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 31.0975 47.3170 49.6673 57.5772 64.2380 79.2408 96.6119 144.1122 189.3250 217.3833 257.8807 274.5088 278.0317 282.2830 319.0386 384.8646 401.3862 405.6933 408.2022 435.9254 479.7097 519.7796 522.5909 576.5296 599.6111 612.2543 614.1162 621.0322 671.4819 675.9322 683.5396 697.4575 705.4291 747.6233 753.1106 769.7773 777.2083 822.4705 851.0930 854.1782 859.0001 874.9763 914.9409 927.1225 928.6915 950.0173 958.9608 980.0985 982.7127 987.4625 988.7612 995.7036 997.2329 1000.4419 1015.1095 1029.0015 1041.3548 1045.1052 1079.5755 1085.9613 1115.5063 1143.1910 1172.4178 1172.5888 1175.9460 1190.2078 1195.8647 1213.7906 1269.0821 1286.9869 1315.0248 1325.2495 1364.6885 1372.7445 1379.4927 1385.8044 1397.3747 1425.7219 1434.0893 1439.1749 1469.5947 1470.6379 1473.2915 1489.0473 1498.6511 1571.8764 1578.5459 1587.0602 1588.2263 1613.9623 1615.0071 1631.0272 2975.9455 3053.2532 3085.8678 3123.6804 3124.6675 3126.7668 3130.4583 3137.6063 3143.0133 3150.9976 3154.9620 3156.5010 3159.9070 3165.4758 3167.2504 3173.9267 3.7949 1.4775 3.6174 2.2116 4.6483 4.1778 4.4724 4.2130 4.5401 4.4524 5.2626 4.8763 4.6888 4.3311 5.0170 4.4305 2.8942 2.9966 4.1198 2.9610 3.9492 5.2192 4.3146 6.3722 3.7943 5.8134 6.4165 6.2551 6.0746 5.5556 5.9250 1.8008 1.8073 3.6859 6.1007 2.0408 2.0825 1.3998 1.3343 3.6751 1.2787 1.3595 3.5584 1.5376 1.4229 5.1213 1.3311 1.3901 1.3920 5.9308 5.9591 1.3252 1.3122 1.5890 4.0949 2.1543 2.3596 1.5355 1.6337 1.7755 2.3736 1.4849 1.4657 1.0552 1.7191 1.1211 1.1356 2.0260 3.0784 1.9905 1.4560 1.3871 3.5697 5.3087 5.8681 4.0539 1.2523 3.8853 2.3953 2.5532 1.0503 1.8536 1.4684 2.1877 3.0602 6.5788 6.0395 7.0386 7.6282 6.0948 6.3670 7.7004 1.0373 1.0976 1.0986 1.0851 1.0878 1.0850 1.0877 1.0894 1.0925 1.0967 1.0944 1.0945 1.0941 1.1015 1.0949 1.0992 0.0022 0.0019 0.0053 0.0043 0.0113 0.0155 0.0246 0.0516 0.0959 0.1240 0.2062 0.2165 0.2136 0.2033 0.3009 0.3866 0.2747 0.2906 0.4045 0.3315 0.5354 0.8308 0.6942 1.2479 0.8038 1.2839 1.4258 1.4214 1.6138 1.4955 1.6311 0.5161 0.5299 1.2138 2.0387 0.7125 0.7412 0.5579 0.5694 1.5798 0.5559 0.6132 1.7551 0.7787 0.7230 2.7233 0.7212 0.7867 0.7920 3.4073 3.4325 0.7741 0.7689 0.9370 2.4861 1.3440 1.5076 0.9882 1.1218 1.2337 1.7402 1.1433 1.1870 0.8549 1.4006 0.9357 0.9568 1.7586 2.9212 1.9425 1.4835 1.4354 3.9169 5.8941 6.5794 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