Gaussian 09 GINC-KIMIK2102 CBGUSER 000144421 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.1668999999998 0 1 AuxInfo=1/0/N:22,20,16,17,11,12,15,21,10,9,18,19,13,14,8,7,6,3,4,1,2,5/E:(3,4)(5,6)(11,12)(13,14)(18,19)(20,21)/CRV:11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:43O1O1O1O1ONNNCCCCC3C3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s9;;s11;s1s6s11;s2s6s12;s8;;s16;s3s7s16;s4s7s17;s15;s5s20;s5;s9;s10;s10;s8;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9480.inp" -scrdir="/scratch/" chk=000144421.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000144421 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 16 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 15 15 15 16 16 16 16 17 17 17 20 20 20 21 21 22 22 22 13 14 18 19 21 22 9 13 14 10 18 19 9 15 26 10 23 24 25 12 13 27 28 14 29 30 20 31 32 17 18 33 34 19 35 36 21 37 38 39 40 41 42 43 1.2233 1.2233 1.2233 1.2233 1.4208 1.4213 1.4433 1.3809 1.3805 1.4401 1.3822 1.3827 1.4631 1.4563 1.0193 1.5301 1.0971 1.0975 1.096 1.5196 1.5014 1.0939 1.0939 1.5016 1.0939 1.0939 1.5252 1.0967 1.0959 1.5197 1.5016 1.0938 1.094 1.5012 1.0939 1.0939 1.5227 1.0978 1.0978 1.0963 1.0963 1.0944 1.0933 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 21 9 9 13 10 10 18 9 9 15 6 6 6 8 8 10 7 7 7 9 9 24 12 12 12 13 13 27 11 11 11 14 14 29 1 1 6 2 2 6 8 8 8 20 20 31 17 17 17 18 18 33 16 16 16 19 19 35 3 3 7 4 4 7 15 15 15 21 21 37 5 5 5 20 20 39 5 5 5 41 41 42 5 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 13 14 14 18 19 19 15 26 26 8 10 23 10 23 23 9 24 25 24 25 25 13 27 28 27 28 28 14 29 30 29 30 30 6 11 11 6 12 12 20 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 7 16 16 7 17 17 21 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 111.5541 123.0612 123.7746 113.1578 123.8864 123.17 112.9371 113.0376 110.156 110.04 109.419 110.7677 109.3695 108.791 109.7048 108.7721 111.9756 108.2641 108.1137 109.2657 111.9951 107.0406 105.132 111.4218 111.3584 109.7958 109.7105 109.3441 105.1815 111.3909 111.374 109.7319 109.7058 109.3766 127.7126 124.0105 108.2768 127.8567 123.8964 108.2465 110.3117 109.8081 111.3655 109.0675 108.4308 107.7881 105.1758 111.3899 111.3911 109.7421 109.6923 109.3694 105.1362 111.3909 111.3865 109.7125 109.7663 109.3684 127.7479 123.8921 108.3596 127.5931 124.0208 108.3859 111.5291 110.5254 110.4276 109.1811 109.1689 105.837 108.8678 109.4431 109.5673 110.1112 110.0256 108.8131 110.5281 108.3519 110.5307 108.6006 110.165 108.6 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 22 22 22 21 21 21 13 13 13 14 14 14 9 9 14 14 9 9 13 13 18 18 18 19 19 19 10 10 19 19 10 10 18 18 15 15 15 26 26 26 9 9 9 26 26 26 6 6 6 8 8 8 23 23 23 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 11 11 29 29 30 30 8 8 8 31 31 31 32 32 32 18 18 18 33 33 33 34 34 34 17 17 33 33 34 34 16 16 35 35 36 36 15 15 15 37 37 37 38 38 38 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 22 22 22 9 9 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 10 10 18 18 18 18 19 19 19 19 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 39 40 41 42 43 8 10 23 8 10 23 1 11 1 11 2 12 2 12 9 24 25 9 24 25 3 16 3 16 4 17 4 17 6 10 23 6 10 23 20 31 32 20 31 32 7 24 25 7 24 25 7 24 25 14 29 30 14 29 30 14 29 30 1 6 1 6 1 6 2 6 2 6 2 6 21 37 38 21 37 38 21 37 38 19 35 36 19 35 36 19 35 36 3 7 3 7 3 7 4 7 4 7 4 7 5 39 40 5 39 40 5 39 40 179.1684 -60.4352 58.8014 60.9622 179.8478 -61.266 58.369 -61.5627 178.5608 -120.6426 119.4257 -0.4508 -0.0191 -179.8987 179.0873 -0.7923 -0.0115 179.7658 -179.1105 0.6668 91.334 -148.1452 -32.5098 -89.6569 30.8638 146.4993 -0.0085 179.7609 -179.1079 0.6615 -0.0251 -179.8947 179.0816 -0.7879 61.7464 -177.1167 -58.2401 -61.81 59.3269 178.2035 177.2994 57.0631 -62.2496 -59.0803 -179.3166 61.3707 -58.3654 -178.3021 63.2744 -178.672 61.3912 -57.0322 61.8681 -58.0686 -176.4921 -0.187 118.6291 -118.963 118.6921 -122.4918 -0.0839 -118.9309 -0.1148 122.2931 -179.3113 0.5738 60.7253 -119.3896 -59.4671 120.418 179.5294 -0.2587 59.6075 -120.1807 -60.5823 119.6296 -179.1058 59.2371 -57.5319 -58.425 179.9178 63.1488 58.6975 -62.9596 -179.7286 -0.1881 118.5778 -119.0159 118.6362 -122.5979 -0.1916 -118.9536 -0.1877 122.2186 179.5242 -0.2562 59.6014 -120.179 -60.5774 119.6422 -179.302 0.5733 60.812 -119.3127 -59.3933 120.482 179.3627 59.3792 -60.5535 -58.2047 -178.1882 61.8792 57.0619 -62.9216 177.1457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13000 LenP2D= 40969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.86D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00314 0.00420 0.00468 0.00600 0.00784 0.00833 0.00912 0.00948 0.01324 0.01409 0.01410 0.01422 0.01569 0.01696 0.01832 0.01976 0.02305 0.02569 0.03143 0.03652 0.04110 0.04119 0.04450 0.04543 0.04737 0.04885 0.04929 0.05188 0.05418 0.05486 0.05496 0.05624 0.05679 0.05809 0.05830 0.05904 0.05950 0.06924 0.08290 0.08618 0.08672 0.08710 0.08756 0.08873 0.09061 0.09104 0.09386 0.10107 0.10574 0.11111 0.11174 0.11275 0.12156 0.12567 0.12648 0.12924 0.13585 0.16000 0.16039 0.16097 0.17753 0.20013 0.21756 0.21917 0.22448 0.22647 0.22668 0.23035 0.23620 0.23727 0.24750 0.24778 0.24871 0.24999 0.25058 0.25574 0.26570 0.27873 0.29219 0.29763 0.29922 0.30301 0.30854 0.30862 0.31137 0.32141 0.33037 0.33699 0.33937 0.33946 0.33957 0.34079 0.34096 0.34107 0.34139 0.34217 0.34280 0.34306 0.34318 0.34348 0.34362 0.34365 0.34374 0.34388 0.34401 0.34478 0.35025 0.35211 0.36998 0.38877 0.41769 0.42106 0.42299 0.44451 0.46048 0.46787 0.47130 0.48495 0.89055 0.93423 0.93976 0.94231 RFO step: Lambda=-1.56179540D-07. 1 2 0.00093069 0.00000059 0.00000157 0.00000153 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D111 D112 D113 D114 D115 2.37584 2.37588 2.37487 2.36550 2.76984 2.75997 2.87531 2.67321 2.66905 2.77903 2.66895 2.68741 2.72670 2.79414 1.94495 2.93452 2.08928 2.08263 2.08511 2.92345 2.89011 2.08593 2.08308 2.89755 2.08733 2.08307 2.91212 2.09357 2.11266 2.92319 2.89480 2.08619 2.08413 2.88970 2.08560 2.08400 2.89480 2.09318 2.08718 2.10651 2.10723 2.10063 2.08122 2.10090 1.95973 2.14063 2.16587 1.97267 2.18059 2.12727 1.97440 2.04222 1.95992 1.97063 1.99368 1.88829 1.82650 1.93528 1.91494 1.90047 1.94474 1.88789 1.89915 1.87631 1.93128 1.92406 1.83623 1.95694 1.99256 1.87362 1.92078 1.88028 1.83633 1.97116 1.97944 1.89886 1.90442 1.87184 2.16926 2.22698 1.88687 2.17234 2.22763 1.88319 1.92350 1.88470 1.96228 1.91855 1.90772 1.86597 1.84238 1.97409 1.97543 1.89949 1.90055 1.87007 1.83923 1.96627 1.98463 1.88975 1.90923 1.87253 2.17812 2.22192 1.88314 2.16226 2.23780 1.88312 1.95924 1.91982 1.91064 1.89101 1.90983 1.87113 1.87192 1.92115 1.91967 1.93334 1.93487 1.88328 1.94773 1.85626 1.94787 1.90790 1.89555 1.90781 -3.13392 -1.02925 1.04359 1.06288 -3.14097 -1.06165 0.87397 -1.29044 2.96844 -2.37068 1.74810 -0.27620 -0.09034 3.03943 -3.13923 -0.00946 0.01423 -3.12041 3.06157 -0.07307 1.59864 -2.62578 -0.53546 -1.49325 0.56552 2.65584 0.01009 -3.12893 3.10579 -0.03323 -0.05101 3.08749 3.13489 -0.00980 1.26110 -2.88308 -0.78311 -1.05915 1.07986 -3.10336 3.03217 0.93628 -1.11802 -0.93558 -3.03147 1.19741 -1.10413 3.11333 1.01134 2.98001 0.91428 -1.18771 0.87146 -1.19427 2.98692 -0.12411 1.94470 -2.20421 1.90689 -2.30748 -0.17321 -2.23176 -0.16295 1.97132 -3.06786 0.08605 1.12803 -2.00124 -0.91370 2.24022 -3.01199 0.12236 1.15445 -1.99438 -0.88250 2.25185 3.13687 1.02989 -1.02182 -1.07098 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0.00099 0.00026 0.00102 0.00005 0.00082 0.00089 0.00087 0.00132 0.00131 0.00118 0.00117 0.00057 0.00053 0.00055 0.00065 0.00060 0.00063 0.00049 0.00045 0.00047 -0.00128 -0.00163 -0.00156 -0.00163 -0.00199 -0.00191 -0.00161 -0.00196 -0.00189 0.00164 0.00088 0.00200 0.00124 0.00186 0.00111 0.00126 0.00125 0.00168 0.00167 0.00147 0.00146 0.00010 0.00002 0.00017 0.00014 0.00007 0.00022 0.00014 0.00007 0.00022 -0.00008 -0.00009 -0.00003 -0.00010 -0.00003 -0.00007 -0.00003 -0.00006 -0.00001 -0.00019 -0.00021 0.00005 0.00011 -0.00018 -0.00003 -0.00017 -0.00006 0.00006 0.00001 0.00022 0.00006 -0.00004 -0.00001 0.00009 0.00001 -0.00006 0.00004 -0.00001 0.00000 0.00018 0.00005 -0.00003 -0.00002 0.00002 0.00002 -0.00005 0.00003 0.00003 0.00002 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00020 0.00008 0.00005 0.00030 -0.00028 0.00001 0.00004 -0.00016 0.00012 -0.00011 0.00029 0.00009 -0.00030 -0.00004 0.00010 0.00029 -0.00019 0.00032 -0.00016 0.00001 -0.00029 -0.00008 0.00010 -0.00023 0.00015 -0.00014 0.00020 -0.00002 -0.00025 0.00005 -0.00007 0.00015 0.00015 0.00011 -0.00017 0.00004 0.00006 -0.00004 -0.00002 0.00003 0.00004 0.00005 -0.00009 -0.00004 0.00000 -0.00006 -0.00010 -0.00002 -0.00014 0.00019 0.00013 -0.00009 -0.00022 0.00013 -0.00012 0.00017 0.00013 0.00004 -0.00011 0.00007 0.00002 -0.00004 0.00002 -0.00001 0.00004 0.00002 -0.00001 0.00007 -0.00011 0.00003 -0.00001 0.00001 -0.00001 -0.00006 0.00003 0.00000 0.00004 0.00002 -0.00007 0.00007 -0.00006 0.00043 0.00043 0.00047 0.00023 0.00017 0.00013 0.00062 0.00086 0.00057 -0.00023 0.00002 -0.00027 0.00009 -0.00091 0.00085 -0.00015 0.00051 0.00080 -0.00028 0.00002 -0.00042 -0.00056 -0.00084 -0.00138 -0.00152 -0.00179 -0.00146 -0.00043 -0.00058 0.00045 0.00002 -0.00010 -0.00084 -0.00096 -0.00036 -0.00030 -0.00038 -0.00041 -0.00034 -0.00043 0.00026 0.00032 0.00026 0.00018 0.00024 0.00019 -0.00034 -0.00018 0.00027 -0.00020 -0.00004 0.00041 -0.00004 0.00012 0.00057 -0.00019 -0.00043 -0.00039 -0.00001 -0.00025 -0.00020 0.00016 -0.00008 -0.00003 -0.00083 0.00021 -0.00098 0.00006 -0.00123 -0.00019 0.00042 0.00012 0.00077 0.00046 0.00055 0.00025 0.00014 0.00014 0.00024 0.00016 0.00015 0.00026 0.00008 0.00008 0.00018 -0.00077 -0.00109 -0.00099 -0.00104 -0.00136 -0.00126 -0.00096 -0.00128 -0.00118 0.00131 0.00024 0.00153 0.00047 0.00136 0.00030 0.00092 0.00105 0.00129 0.00142 0.00112 0.00124 0.00051 0.00051 0.00051 0.00055 0.00054 0.00055 0.00044 0.00044 0.00045 2.37576 2.37579 2.37484 2.36540 2.76982 2.75990 2.87528 2.67315 2.66904 2.77883 2.66874 2.68746 2.72681 2.79396 1.94492 2.93435 2.08922 2.08269 2.08513 2.92367 2.89017 2.08589 2.08306 2.89764 2.08734 2.08301 2.91216 2.09356 2.11266 2.92337 2.89485 2.08616 2.08411 2.88972 2.08562 2.08395 2.89483 2.09321 2.08721 2.10648 2.10721 2.10061 2.08126 2.10088 1.95973 2.14043 2.16595 1.97272 2.18089 2.12698 1.97441 2.04225 1.95976 1.97075 1.99357 1.88858 1.82659 1.93499 1.91491 1.90057 1.94503 1.88770 1.89946 1.87615 1.93129 1.92377 1.83616 1.95705 1.99234 1.87377 1.92065 1.88047 1.83631 1.97091 1.97949 1.89879 1.90457 1.87198 2.16937 2.22682 1.88691 2.17240 2.22759 1.88318 1.92353 1.88474 1.96232 1.91846 1.90768 1.86597 1.84232 1.97399 1.97542 1.89935 1.90075 1.87019 1.83915 1.96604 1.98476 1.88963 1.90940 1.87266 2.17816 2.22181 1.88321 2.16228 2.23776 1.88314 1.95923 1.91986 1.91066 1.89100 1.90991 1.87102 1.87195 1.92114 1.91968 1.93333 1.93482 1.88331 1.94773 1.85630 1.94789 1.90783 1.89562 1.90775 -3.13350 -1.02882 1.04406 1.06311 -3.14080 -1.06152 0.87458 -1.28958 2.96901 -2.37091 1.74812 -0.27648 -0.09024 3.03853 -3.13839 -0.00962 0.01474 -3.11961 3.06129 -0.07305 1.59821 -2.62635 -0.53630 -1.49463 0.56400 2.65404 0.00864 -3.12936 3.10521 -0.03279 -0.05099 3.08739 3.13404 -0.01076 1.26074 -2.88338 -0.78349 -1.05956 1.07951 -3.10379 3.03243 0.93660 -1.11776 -0.93540 -3.03123 1.19760 -1.10446 3.11315 1.01161 2.97981 0.91424 -1.18730 0.87142 -1.19415 2.98750 -0.12430 1.94427 -2.20460 1.90688 -2.30773 -0.17341 -2.23160 -0.16303 1.97129 -3.06869 0.08627 1.12705 -2.00118 -0.91493 2.24003 -3.01157 0.12248 1.15522 -1.99392 -0.88195 2.25210 3.13701 1.03002 -1.02158 -1.07082 3.10538 1.05378 0.97208 -1.13491 3.09667 -0.06576 1.99090 -2.15680 2.00900 -2.21752 -0.08204 -2.14302 -0.08636 2.04913 -3.07650 0.06138 1.08293 -2.06237 -0.95030 2.18758 -3.09631 0.04867 1.07939 -2.05881 -0.95612 2.18886 -3.11590 1.07035 -1.01989 -0.99234 -3.08928 1.10366 1.04226 -1.05467 3.13827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000016 0.004928 0.000931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.435162e-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 R42 R43 R44 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 15 15 15 16 16 16 16 17 17 17 20 20 20 21 21 22 22 22 13 14 18 19 21 22 9 13 14 10 18 19 9 15 26 10 23 24 25 12 13 27 28 14 29 30 20 31 32 17 18 33 34 19 35 36 21 37 38 39 40 41 42 43 1.2572 1.2573 1.2567 1.2518 1.4657 1.4605 1.5215 1.4146 1.4124 1.4706 1.4123 1.4221 1.4429 1.4786 1.0292 1.5529 1.1056 1.1021 1.1034 1.547 1.5294 1.1038 1.1023 1.5333 1.1046 1.1023 1.541 1.1079 1.118 1.5469 1.5319 1.104 1.1029 1.5292 1.1037 1.1028 1.5319 1.1077 1.1045 1.1147 1.1151 1.1116 1.1013 1.1117 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 21 9 9 13 10 10 18 9 9 15 6 6 6 8 8 10 7 7 7 9 9 24 12 12 12 13 13 27 11 11 11 14 14 29 1 1 6 2 2 6 8 8 8 20 20 31 17 17 17 18 18 33 16 16 16 19 19 35 3 3 7 4 4 7 15 15 15 21 21 37 5 5 5 20 20 39 5 5 5 41 41 42 5 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 13 14 14 18 19 19 15 26 26 8 10 23 10 23 23 9 24 25 24 25 25 13 27 28 27 28 28 14 29 30 29 30 30 6 11 11 6 12 12 20 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 7 16 16 7 17 17 21 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 112.2841 122.6488 124.0949 113.0258 124.9384 121.8833 113.1247 117.0104 112.2951 112.9087 114.2292 108.1913 104.6508 110.8835 109.7181 108.8887 111.4253 108.168 108.8131 107.5044 110.6542 110.2406 105.2085 112.1246 114.1654 107.3508 110.0527 107.7319 105.2139 112.9391 113.4134 108.7968 109.1151 107.2483 124.2896 127.5968 108.1096 124.4659 127.6337 107.899 110.2084 107.9856 112.4302 109.9245 109.3042 106.912 105.5606 113.1071 113.184 108.833 108.8936 107.147 105.3802 112.6587 113.7108 108.2748 109.3909 107.288 124.7973 127.3066 107.8959 123.8883 128.2164 107.895 112.2561 109.9974 109.4714 108.3471 109.4254 107.208 107.2531 110.0739 109.9887 110.7724 110.86 107.9042 111.5964 106.3561 111.605 109.3144 108.6071 109.3094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 22 22 22 21 21 21 13 13 13 14 14 14 9 9 14 14 9 9 13 13 18 18 18 19 19 19 10 10 19 19 10 10 18 18 15 15 15 26 26 26 9 9 9 26 26 26 6 6 6 8 8 8 23 23 23 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 11 11 29 29 30 30 8 8 8 31 31 31 32 32 32 18 18 18 33 33 33 34 34 34 17 17 33 33 34 34 16 16 35 35 36 36 15 15 15 37 37 37 38 38 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 22 22 22 9 9 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 10 10 18 18 18 18 19 19 19 19 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 20 39 40 41 42 43 8 10 23 8 10 23 1 11 1 11 2 12 2 12 9 24 25 9 24 25 3 16 3 16 4 17 4 17 6 10 23 6 10 23 20 31 32 20 31 32 7 24 25 7 24 25 7 24 25 14 29 30 14 29 30 14 29 30 1 6 1 6 1 6 2 6 2 6 2 6 21 37 38 21 37 38 21 37 38 19 35 36 19 35 36 19 35 36 3 7 3 7 3 7 4 7 4 7 4 7 5 39 40 5 39 40 5 39 -179.5606 -58.9715 59.7934 60.8984 -179.9642 -60.8282 50.0746 -73.9367 170.0791 -135.8299 100.1588 -15.8254 -5.1759 174.1468 -179.8649 -0.5422 0.8153 -178.7862 175.415 -4.1866 91.5952 -150.4462 -30.6798 -85.5568 32.4019 152.1683 0.5783 -179.2747 177.9489 -1.9042 -2.9227 176.9002 179.6158 -0.5613 72.2559 -165.1883 -44.8689 -60.6847 61.8712 -177.8094 173.7306 53.6451 -64.0579 -53.6047 -173.6902 68.6068 -63.2617 178.3807 57.9456 170.7422 52.3846 -68.0506 49.9309 -68.4267 171.1382 -7.111 111.4233 -126.2921 109.2569 -132.2088 -9.9242 -127.8707 -9.3363 112.9483 -175.7757 4.9306 64.6314 -114.6624 -52.3512 128.3551 -172.5742 7.011 66.1454 -114.2694 -50.5635 129.0217 179.7293 59.0081 -58.546 -61.3625 177.9164 60.3622 55.6912 -65.0299 177.4159 -3.7239 114.1325 -123.5191 115.1666 -126.977 -4.6286 -122.731 -4.8746 117.4738 -176.3453 3.503 61.9594 -118.1923 -54.5261 125.3221 -177.4584 2.7287 61.7705 -118.0425 -54.8458 125.3413 -178.5573 61.2976 -58.4649 -56.8884 -177.0336 63.2039 59.6918 -60.4534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.1668999999998 AuxInfo=1/0/N:22,20,16,17,11,12,15,21,10,9,18,19,13,14,8,7,6,3,4,1,2,5/E:(3,4)(5,6)(11,12)(13,14)(18,19)(20,21)/CRV:11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:43O1O1O1O1ONNNCCCCC3C3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s9;;s11;s1s6s11;s2s6s12;s8;;s16;s3s7s16;s4s7s17;s15;s5s20;s5;s9;s10;s10;s8;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620757 0.000000 3.024042 4.621381 0.000000 5.915738 4.617382 4.620725 0.000000 6.692891 7.321049 9.259295 9.109631 0.000000 2.338724 2.339893 3.157827 4.494048 6.501644 0.000000 3.837830 3.922999 2.340280 2.339288 8.545360 2.893824 0.000000 3.017058 3.977991 4.690560 4.679069 4.842244 2.372285 3.722035 0.000000 2.926487 2.942881 3.639191 3.594607 6.137582 1.443258 2.462553 1.463088 0.000000 3.114792 4.028243 2.942840 2.926484 7.266466 2.447466 1.440124 2.433906 1.530059 0.000000 2.409380 3.581295 3.408693 6.506234 7.509086 2.336949 4.527496 4.297981 3.729488 4.377241 0.000000 3.580895 2.408366 3.956019 6.151381 7.696272 2.336356 4.552313 4.546052 3.732681 4.615742 1.519576 0.000000 1.223252 3.485524 2.872334 5.524397 6.736619 1.380862 3.533014 2.960889 2.482782 3.051531 1.501397 2.398841 0.000000 3.484730 1.223343 3.786841 4.866723 7.054050 1.380483 3.578314 3.479855 2.490778 3.543568 2.399781 1.501582 2.304743 0.000000 3.775815 3.897795 5.746504 5.665634 3.754555 2.869860 4.892699 1.456305 2.434972 3.761872 4.496695 4.528170 3.489591 3.554537 0.000000 5.192345 4.781802 2.408280 3.581035 10.643253 4.370298 2.339360 5.894365 4.530872 3.732727 5.131075 5.000439 4.739563 4.518650 6.917046 0.000000 5.955360 4.778384 3.581226 2.409418 10.600569 4.738715 2.339911 5.891611 4.519065 3.729469 6.034621 5.681742 5.457416 4.845157 6.894768 1.519666 0.000000 3.741280 4.247598 1.223280 3.484759 9.353949 3.185833 1.382157 4.595076 3.339516 2.490761 4.079877 4.241523 3.417019 3.699974 5.693153 1.501600 2.399776 0.000000 5.186859 4.245864 3.485499 1.223320 9.281927 3.906118 1.382728 4.590896 3.316886 2.482916 5.654286 5.390956 4.774181 4.284409 5.654081 2.398864 1.501250 2.304761 0.000000 4.602118 5.395714 6.948586 6.856426 2.395141 4.274697 6.157171 2.447269 3.775060 4.874019 5.629346 5.853716 4.619806 5.028757 1.525204 8.281303 8.256012 6.984351 6.940377 0.000000 5.742182 5.911533 8.143807 7.999504 1.420822 5.236788 7.405958 3.800785 4.953323 6.218530 6.330811 6.378691 5.600226 5.686471 2.519817 9.424963 9.383853 8.190234 8.120475 1.522718 0.000000 7.850217 8.087208 10.425755 10.253457 1.421253 7.542663 9.746856 6.097781 7.299987 8.527666 8.384211 8.454641 7.791603 7.910777 4.868509 11.772040 11.721777 10.525750 10.442472 3.682876 2.349985 0.000000 3.982276 2.532569 4.316805 3.130446 6.322183 2.082551 2.724080 2.103993 1.097130 2.150624 4.401102 4.031748 3.370659 2.577048 2.679491 4.673947 4.351474 3.760488 3.121427 4.072780 5.077660 7.394425 0.000000 4.017019 4.728010 3.899639 2.620060 7.290695 3.386452 2.066152 2.683932 2.157210 1.097450 5.434818 5.619477 4.066452 4.429951 4.031342 4.355084 4.029224 3.310642 2.609501 4.958846 6.347139 8.588559 2.460687 0.000000 2.501053 4.748006 2.655199 3.873564 7.364374 2.762971 2.063136 2.690012 2.190508 1.095971 4.233630 4.824951 2.842940 4.024684 4.080436 4.038647 4.351834 2.625992 3.297529 5.008652 6.421971 8.671965 3.078882 1.763659 0.000000 2.360138 4.609148 4.495878 5.278264 4.952265 2.607851 3.966468 1.019255 2.051151 2.631084 4.096120 4.681562 2.688345 3.877615 2.043773 6.059089 6.263735 4.639509 5.035468 2.647190 4.065984 6.257679 2.954462 2.993424 2.450203 0.000000 2.756881 4.276934 3.007172 6.766702 8.519059 3.068510 4.636371 5.084260 4.390141 4.718426 1.093883 2.172532 2.136165 3.146575 5.471006 4.806822 5.931284 3.875547 5.775158 6.595141 7.374326 9.425640 5.094038 5.810560 4.453591 4.799184 0.000000 2.748354 4.274350 4.381936 7.454049 7.153871 3.074516 5.506031 4.654783 4.394354 5.173678 1.093904 2.171758 2.135102 3.147716 4.613719 6.216416 7.112606 5.122652 6.662396 5.532956 6.064389 7.932460 5.092196 6.183036 4.946771 4.350869 1.784918 0.000000 4.271678 2.748070 5.034444 6.978424 7.449296 3.072583 5.536261 4.999537 4.396986 5.479405 2.172136 1.093869 3.144968 2.135509 4.658579 6.051762 6.654215 5.318661 6.319917 5.875440 6.138644 8.044004 4.600735 6.428434 5.711883 5.172020 2.926096 2.316942 0.000000 4.278830 2.753279 3.898422 6.241349 8.770544 3.068667 4.674547 5.404248 4.395349 5.054410 2.171935 1.093881 3.147217 2.135189 5.511146 4.593079 5.374667 4.132857 5.378701 6.887231 7.437395 9.521361 4.605319 6.073828 5.293004 5.556903 2.317766 2.924251 1.785247 0.000000 4.637532 3.584509 6.197760 5.392369 4.039455 3.230039 5.034235 2.099040 2.670041 4.060136 5.054801 4.762250 4.159619 3.601875 1.096686 7.013896 6.790912 5.951857 5.548355 2.149843 2.740057 4.996655 2.444128 4.212115 4.624106 2.949169 6.040038 5.267401 4.831974 5.666575 0.000000 3.451185 3.566226 5.579401 6.174020 4.036448 2.574644 5.115601 2.117744 2.733245 4.141130 3.716228 3.748845 2.989882 3.055486 1.095946 6.902075 7.065989 5.682002 5.982213 2.141095 2.732105 4.986961 3.081885 4.651768 4.365136 2.425574 4.759118 3.691702 3.739891 4.798424 1.771490 0.000000 5.716366 5.852161 2.748073 4.271765 11.468388 5.255025 3.075406 6.672775 5.389450 4.397073 5.823108 5.869767 5.438497 5.509838 7.788340 1.093803 2.172154 2.135604 3.144970 9.089435 10.298197 12.640653 5.627048 4.943413 4.510355 6.727601 5.345704 6.880784 6.940926 5.423934 7.958188 7.787710 0.000000 5.440668 4.505997 2.753013 4.279207 10.892985 4.452822 3.071491 6.304491 4.895890 4.395388 4.875644 4.554046 4.802338 4.292479 7.157597 1.093996 2.172316 2.135120 3.147408 8.589160 9.612826 11.939364 4.981633 5.134948 4.727591 6.497490 4.493119 5.958851 5.557479 3.945811 7.215826 6.996682 1.785208 0.000000 6.522465 4.497360 4.275795 2.756168 10.826075 4.991641 3.069953 6.297542 4.876178 4.388673 6.255327 5.640077 5.847762 4.802053 7.121517 2.172248 1.093911 3.145487 2.135005 8.548767 9.548009 11.860401 4.510947 4.709424 5.131819 6.784174 6.211265 7.327387 6.521199 5.237272 6.879530 7.238722 2.926362 2.317666 0.000000 6.758284 5.848268 4.275163 2.748856 11.410119 5.722716 3.078261 6.671363 5.376315 4.395404 7.021835 6.749661 6.384307 5.918540 7.760128 2.172192 1.093909 3.148587 2.135682 9.056508 10.242760 12.571218 5.219506 4.505218 4.937299 7.010025 6.855630 8.097983 7.736574 6.426372 7.659338 8.010436 2.317494 2.924497 1.785213 0.000000 4.201008 5.936173 6.837729 7.335721 2.627322 4.451424 6.348791 2.705782 4.092134 5.014752 5.491421 5.992346 4.468149 5.359770 2.169245 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5.887933 1.531863 2.451690 0.000000 5.607468 3.707023 3.563531 1.251768 9.107051 3.988531 1.422118 4.533552 3.325042 2.528707 5.843589 5.395928 5.063897 4.115633 5.550806 2.446614 1.529162 2.365329 0.000000 4.606816 5.995430 7.265163 6.447739 2.413892 4.567272 6.190113 2.476934 3.814262 4.905487 6.171602 6.481854 4.905430 5.585475 1.541027 8.407300 8.166296 7.186220 6.784581 0.000000 5.792613 6.719063 8.527176 7.567661 1.465739 5.609408 7.468226 3.846692 5.035729 6.281263 7.037997 7.210499 5.966662 6.406158 2.551379 9.584832 9.288989 8.437248 7.962137 1.531861 0.000000 7.942313 9.071349 10.910629 9.825484 1.460515 8.002489 9.863709 6.202979 7.451540 8.635084 9.232496 9.464746 8.235547 8.770320 4.976644 12.009271 11.670616 10.853493 10.317601 3.747101 2.430025 0.000000 3.983755 2.519200 4.232513 3.024850 6.366824 2.094856 2.667837 2.093036 1.105600 2.178392 4.460584 4.087988 3.413017 2.613063 2.657538 4.575898 4.217827 3.686415 3.024831 4.070923 5.095450 7.500342 0.000000 4.161543 4.564540 3.948386 2.572224 7.129250 3.434849 2.094738 2.635579 2.157666 1.102079 5.502042 5.646700 4.184641 4.402965 3.958988 4.429244 4.097892 3.380353 2.645873 4.817745 6.221721 8.482512 2.533424 0.000000 2.763489 4.451525 2.679989 3.893469 7.538327 2.722802 2.103969 2.806584 2.199470 1.103394 4.185478 4.696959 2.921627 3.847120 4.250128 4.141010 4.461828 2.701111 3.379883 5.175854 6.618276 8.914584 3.095885 1.809269 0.000000 2.326785 4.830508 4.812916 5.159596 4.977490 2.752986 4.113422 1.029222 2.065933 2.721489 4.339173 4.951040 2.834850 4.120793 2.104831 6.316293 6.399630 4.916963 5.099148 2.679329 4.122558 6.348206 2.973040 2.966661 2.638336 0.000000 2.845501 4.285866 2.993157 6.914143 9.096886 3.063019 4.721851 5.169138 4.422457 4.668180 1.103825 2.213139 2.136431 3.134729 5.861305 5.104358 6.212102 4.002333 5.965858 7.012560 7.985397 10.187061 5.102224 5.750297 4.234280 4.908375 0.000000 2.820782 4.487489 4.498191 7.632327 8.080002 3.180651 5.700172 4.980923 4.588453 5.334343 1.102316 2.237095 2.170305 3.284927 5.248041 6.458314 7.333456 5.313565 6.881482 6.273647 6.987119 9.019438 5.215537 6.340571 5.019858 4.719773 1.781768 0.000000 4.324283 2.881300 4.758328 6.926072 8.434913 3.074562 5.435944 5.247196 4.484759 5.465119 2.223816 1.104567 3.157187 2.159298 5.251449 5.825429 6.450042 5.107010 6.221505 6.592815 7.096031 9.230493 4.586419 6.444275 5.619847 5.466388 3.034078 2.434389 0.000000 4.459625 2.800865 3.513674 6.398031 9.593598 3.174162 4.646905 5.655679 4.565961 5.064383 2.227917 1.102312 3.265380 2.161741 6.078690 4.453588 5.362058 3.923541 5.449106 7.501529 8.265630 10.541349 4.725594 6.121041 5.143455 5.832733 2.407228 2.960332 1.776855 0.000000 4.676532 4.203555 6.335857 4.924741 4.146876 3.517574 4.961359 2.103623 2.699523 4.038860 5.542519 5.351354 4.430465 4.159810 1.107869 6.966753 6.548894 5.994641 5.281378 2.183058 2.814815 5.164464 2.393797 4.059620 4.702377 2.988188 6.432912 5.897974 5.453333 6.260845 0.000000 3.577584 4.213823 6.025351 6.000896 4.097523 2.956955 5.319682 2.167385 2.848535 4.319950 4.364388 4.458594 3.382179 3.701706 1.117970 7.202798 7.163242 6.037748 6.022679 2.182589 2.764238 5.102122 3.052169 4.689855 4.640664 2.562948 5.342287 4.463563 4.447239 5.510129 1.788249 0.000000 6.460175 5.057316 2.851490 4.360007 11.652018 5.341007 3.101251 6.785462 5.461690 4.463461 6.034174 5.707603 5.858543 5.157235 7.943618 1.103962 2.225299 2.158046 3.189003 9.243207 10.488045 12.904826 5.541371 5.006940 4.612536 7.011510 5.606954 7.121987 6.705861 5.213532 7.924771 8.130650 0.000000 6.127563 3.711582 2.811300 4.429885 11.155459 4.574226 3.148509 6.436241 5.007352 4.501156 5.140396 4.438191 5.234836 3.967970 7.353184 1.102875 2.225409 2.158024 3.242549 8.793200 9.869207 12.296141 4.914807 5.240372 4.827112 6.787951 4.886351 6.208208 5.315925 3.826855 7.252342 7.356437 1.775664 0.000000 6.981704 3.703237 4.347591 2.847983 10.613453 5.020626 3.099941 6.193724 4.840957 4.421862 6.454676 5.572912 6.138857 4.505784 6.958520 2.219523 1.103654 3.181608 2.148210 8.349976 9.333668 11.693183 4.303213 4.743817 5.197491 6.833663 6.533605 7.505695 6.270755 5.286198 6.533146 7.210105 3.016268 2.407797 0.000000 7.388781 5.109582 4.448362 2.828159 11.256809 5.827788 3.159397 6.678699 5.424141 4.505482 7.269104 6.693167 6.780629 5.656441 7.696015 2.231813 1.102805 3.257152 2.162012 8.945602 10.102982 12.450168 5.110701 4.610924 5.120161 7.182535 7.164530 8.362061 7.546518 6.407919 7.380419 8.108874 2.424979 2.978287 1.776970 0.000000 4.175478 6.461630 7.237817 7.022058 2.610991 4.704222 6.452137 2.725647 4.121530 5.081001 5.994712 6.561445 4.719983 5.852550 2.183839 8.670595 8.598441 7.333650 7.232206 1.107664 2.154466 3.989586 4.630000 5.075532 5.112855 2.490885 6.766986 5.988842 6.715474 7.597603 3.100482 2.551635 9.436757 9.068467 8.880451 9.383690 0.000000 5.179000 6.451306 7.533836 6.162388 2.649518 5.089347 6.198813 2.712553 4.047591 4.891458 6.907923 7.196028 5.538195 6.153789 2.174711 8.506239 8.122929 7.333338 6.661813 1.104489 2.166078 4.018627 4.239801 4.556770 5.222577 2.975021 7.673437 7.124012 7.406624 8.159268 2.515084 3.096066 9.296648 9.006664 8.359358 8.795927 1.780641 0.000000 6.451507 6.618152 8.821248 7.339470 2.124284 5.876446 7.546218 4.185422 5.208047 6.481267 7.497344 7.451343 6.461709 6.514513 2.827902 9.601282 9.150379 8.585763 7.848814 2.190983 1.114716 2.689665 5.028899 6.353364 6.985031 4.689368 8.473525 7.535721 7.296837 8.461297 2.635902 3.135213 10.549972 9.867966 9.092194 9.938461 3.091900 2.522980 0.000000 5.641597 6.581752 8.531024 8.052592 2.123500 5.502818 7.724423 4.169573 5.233110 6.598641 6.615874 6.787718 5.732248 6.182102 2.806856 9.709805 9.542084 8.549424 8.309891 2.192386 1.115098 2.695006 5.329301 6.716307 6.876818 4.376040 7.614999 6.422616 6.538496 7.868645 3.174204 2.552954 10.637588 9.882733 9.538543 10.432471 2.528004 3.100691 1.802861 0.000000 8.494308 9.070454 11.210484 9.716428 2.136326 8.261004 9.991024 6.480819 7.636401 8.846339 9.653458 9.719858 8.665995 8.921845 5.188195 12.094018 11.631315 11.039088 10.298812 4.114150 2.725264 1.111603 7.524934 8.640768 9.252264 6.787665 10.639876 9.513549 9.455192 10.767040 5.136602 5.377661 13.025951 12.368457 11.573346 12.386290 4.608947 4.268056 2.506843 3.095852 0.000000 8.621641 10.062762 11.689394 10.598285 2.062033 8.873286 10.646026 6.951704 8.269945 9.358673 10.074424 10.404597 9.031465 9.721547 5.838790 12.852934 12.515754 11.657640 11.120972 4.475885 3.351890 1.101334 8.382147 9.142742 9.575197 7.001882 10.989452 9.838455 10.207339 11.487467 6.088782 6.029372 13.711229 13.190420 12.592437 13.259136 4.562596 4.600924 3.677859 3.680634 1.805115 0.000000 7.901418 9.044850 10.988534 10.270971 2.136544 8.002497 10.131652 6.475602 7.657854 8.938647 8.987889 9.221587 8.139916 8.683501 5.179586 12.184910 11.946459 11.015817 10.659457 4.118950 2.724909 1.111749 7.732295 8.917766 9.177399 6.580954 9.972377 8.659497 8.882034 10.308611 5.434335 5.061161 13.102229 12.383816 11.930690 12.791209 4.256441 4.638812 3.085589 2.512068 1.805628 1.805179 0.000000 0.4557944 0.1396543 0.1221041 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= 251 251 251 251 252 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12864 LenP2D= 40330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.00D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 252 252 252 252 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1084.56815995471 -1084.70035623747 -0.132196282760 -1084.92548301090 -0.225126773431 -1083.83095970977 1.094523301134 -1085.03689902138 -1.205939311616 -1085.11655678180 -0.079657760419 -1085.12421019113 -0.007653409330 -1085.12444691324 -0.000236722112 -1085.12446064385 -0.000013730610 -1085.12462120255 -0.000160558693 -1085.12462017311 0.000001029434 -1085.12462180049 -0.000001627383 -1085.12462185574 -0.000000055243 -1085.12462189083 -0.000000035090 -1085.12462189344 -0.000000002612 -1085.12462189371 -0.000000000269 -1085.12462189375 -0.000000000044 -1085.12462189 17 1.082006795647e+03 -6.411842018335e+03 2.306989624099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845659. IVT= 228236 IEndB= 228236 NGot= 2818572288 MDV= 2224822222 LenX= 2224822222 LenY= 2224753137 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.08483154e-01 1.30998829e+00 -7.94170581e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 7 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 1 1 1 1 1 -0.013771136 -0.016637507 0.045562003 0.002398611 -0.035904853 -0.036465980 -0.020409983 0.034976981 0.028029542 -0.026081071 -0.039345208 -0.006756250 -0.003409085 -0.011382545 0.025917584 0.010554930 -0.008946078 -0.007987491 -0.014490095 -0.000871590 0.006935574 0.006132562 -0.014592609 -0.004024425 -0.013712877 -0.020997011 0.019136480 -0.003614461 -0.009282297 0.011904080 0.001233147 0.012024895 -0.005067946 0.000183669 0.013839984 0.001161365 0.006961710 0.030649375 -0.011245470 0.002209202 0.030833722 0.002168203 -0.010596709 -0.007063884 0.001747478 0.011276694 -0.001629011 -0.006044945 0.012222986 0.005067241 -0.003350602 0.026121895 -0.004812682 -0.014651538 0.025964835 0.007060662 -0.010297581 -0.004399850 -0.003265322 0.001167546 0.014353938 0.000116170 0.002186115 -0.012550200 -0.000438784 0.000022502 -0.000566239 0.001557086 -0.006321994 -0.003050239 -0.003892613 -0.003083449 -0.002951635 0.005746165 0.002933500 0.001391734 0.001663629 0.011663260 0.001537098 0.002194876 0.006841304 -0.002613147 0.004507012 0.005690862 -0.000749322 0.001712475 -0.007717864 0.003051280 0.001185833 -0.006853833 0.002723346 -0.002940936 -0.005703570 -0.001246193 0.013530748 -0.006667152 0.003610891 0.005736330 0.003661585 0.002260722 0.007211745 0.000186613 0.001180978 -0.004956837 -0.005647398 0.002885782 -0.006550227 -0.002518976 -0.000780363 0.004733993 0.005017195 0.001082285 -0.005034148 -0.000686754 0.002550623 -0.004205172 -0.012130837 0.001630232 0.012227976 -0.005330364 -0.002322641 -0.002964461 -0.011906500 -0.003728577 -0.001936043 0.004036677 -0.002475325 0.011072920 -0.005508550 0.045562003 0.012323627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.15769615164 -1085.15771568928 -0.000019537635 -1085.15771563120 0.000000058083 -1085.15771579305 -0.000000161859 -1085.15771582743 -0.000000034380 -1085.15771583459 -0.000000007160 -1085.15771583490 -0.000000000307 -1085.15771583494 -0.000000000039 -1085.15771583491 0.000000000034 -1085.15771583 9 1.080169151569e+03 -6.334425026497e+03 2.269816142422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845659. IVT= 228236 IEndB= 228236 NGot= 2818572288 MDV= 2224822222 LenX= 2224822222 LenY= 2224753137 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769362 -18.767412 -18.766831 -18.765281 -18.757881 -14.068024 -14.058574 -13.994139 -10.030958 -10.027654 -10.027639 -10.026400 -9.986800 -9.951844 -9.941453 -9.933766 -9.933039 -9.931722 -9.930857 -9.929005 -9.926895 -9.893416 -0.992028 -0.986142 -0.971394 -0.968116 -0.926852 -0.895403 -0.883932 -0.839223 -0.763493 -0.742400 -0.710136 -0.679111 -0.643766 -0.639891 -0.631931 -0.604351 -0.580165 -0.576679 -0.565272 -0.535372 -0.520433 -0.498059 -0.474085 -0.458347 -0.445036 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204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76936 -18.76741 -18.76683 -18.76528 -18.75788 -14.06802 -14.05857 -13.99414 -10.03096 -10.02765 -10.02764 -10.02640 -9.98680 -9.95184 -9.94145 -9.93377 -9.93304 -9.93172 -9.93086 -9.92901 -9.92689 -9.89342 -0.99203 -0.98614 -0.97139 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13251 0.85917 0.97377 0.86075 1.02606 1.30512 1.04843 0.34478 0.43057 0.24893 1.13252 0.85916 0.97481 0.85831 1.05166 1.22038 1.10472 0.37031 0.35488 0.29737 1.13251 0.85916 0.97297 0.86463 1.26770 1.06361 1.04827 0.41608 0.26625 0.33534 1.13254 0.85914 0.97804 0.85461 1.19077 1.06986 1.11310 0.35705 0.26590 0.38172 1.13240 0.85938 0.94668 0.90892 0.93686 1.33380 1.13576 0.14979 0.46949 0.39553 1.15932 0.83082 0.83229 0.71989 1.08148 0.98047 0.99784 0.38009 0.12254 0.08999 1.15927 0.83092 0.83271 0.69027 0.99604 1.01014 1.06788 0.16457 0.10763 0.30670 1.15925 0.83105 0.82305 0.77569 0.89175 1.22869 0.95833 0.05251 0.43466 0.13503 1.17443 0.81402 0.74055 0.57077 0.84475 0.75860 0.95454 -0.03353 0.10939 0.17533 1.17429 0.81415 0.73284 0.66975 0.75996 0.98709 0.90240 0.04724 0.20607 0.13788 1.17422 0.81422 0.72510 0.65738 0.93292 0.89578 0.86822 0.21365 0.15113 0.07837 1.17423 0.81422 0.72478 0.65243 0.94364 0.85966 0.88905 0.24217 0.10944 0.10272 1.17462 0.81406 0.79975 0.24518 0.74453 0.88401 0.83064 0.13310 0.09174 0.06689 1.17461 0.81402 0.79806 0.24885 0.73398 0.91392 0.81444 0.14856 0.08240 0.09568 1.17432 0.81428 0.73019 0.63269 0.82494 0.93574 0.86885 0.04299 0.19781 0.13277 1.17422 0.81423 0.72469 0.65377 0.89907 0.88924 0.90644 0.15728 0.11117 0.18201 1.17422 0.81423 0.72466 0.65564 0.87712 0.88632 0.93385 0.13234 0.10450 0.20611 1.17460 0.81404 0.79823 0.24390 0.86136 0.82368 0.77915 0.10938 0.06821 0.12586 1.17461 0.81409 0.79966 0.24010 0.87974 0.81965 0.76385 0.09385 0.07977 0.14311 1.17426 0.81419 0.72571 0.61751 0.84960 0.93663 0.88687 0.06061 0.20634 0.13959 1.17444 0.81420 0.74416 0.60736 0.77615 0.93143 0.86824 0.02226 0.19127 0.13036 1.17437 0.81434 0.74811 0.65883 0.77977 0.95137 0.89772 0.10301 0.19565 0.17575 0.51080 0.18996 0.50450 0.22096 0.50691 0.21838 0.49424 0.20463 0.50372 0.21395 0.50776 0.23391 0.50664 0.23332 0.50711 0.22781 0.51538 0.26939 0.51375 0.30340 0.50650 0.22898 0.50680 0.22683 0.50510 0.22087 0.50696 0.23050 0.51076 0.27780 0.51021 0.25304 0.51426 0.30085 0.51445 0.30453 0.51245 0.28722 0.51394 0.25159 0.51254 0.28874 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O N 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 H H H H H -0.230086 -0.224114 -0.226540 -0.202729 -0.268618 -0.194745 -0.166137 -0.290012 -0.108865 -0.431668 -0.510987 -0.512354 0.215470 0.175472 -0.354574 -0.512119 -0.508989 0.201576 0.191557 -0.411315 -0.259870 -0.498925 0.299239 0.274540 0.274707 0.301134 0.282329 0.258338 0.260039 0.265077 0.215236 0.182857 0.264521 0.266365 0.274030 0.262542 0.211446 0.236750 0.184882 0.181017 0.200334 0.234469 0.198721 0.00000 5.12530274e-01 1.07667139e+00 -1.04791819e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3027 2.7366 -2.6635 4.0349 -104.8233 -133.0542 -141.5690 -4.3191 9.4390 -8.3298 21.6589 -6.5720 -15.0869 -4.3191 9.4390 -8.3298 47.2555 65.7197 5.9486 11.1315 -28.8935 -83.4872 8.9331 -26.1672 -16.3715 -19.8429 -7182.8230 -2209.4792 -925.4306 -374.2799 365.4931 -158.5736 -103.8844 88.2839 -55.8764 -1835.2501 -1612.1472 -527.3975 30.1972 50.4008 -91.0934 0 -1085.1577158 4.107E-9 3.719E-5 16.1028554,-4.8861466,-11.2167088,-3.2111181,7.0177018,-6.1930286 C01 [X(C14H21N3O5)] 0.5125303 1.0766714 -1.0479182 @ 0.000058614 0.000017450 -0.000039219 0.000005287 0.000024571 0.000037130 -0.000020799 0.000014721 -0.000043180 0.000016349 0.000014166 0.000021093 -0.000011691 0.000021440 -0.000055495 0.000038780 0.000026718 -0.000054632 -0.000026709 0.000103569 0.000029244 -0.000096068 -0.000012117 -0.000045885 0.000075873 -0.000020981 0.000048788 0.000030248 0.000018191 -0.000082719 0.000082040 0.000052615 0.000088612 0.000069469 0.000025556 -0.000043120 -0.000130417 -0.000055987 0.000046680 -0.000047528 -0.000063377 -0.000051930 0.000070519 -0.000005674 0.000057755 0.000034148 0.000078636 -0.000020662 0.000024629 -0.000080373 -0.000026559 -0.000000077 -0.000087385 0.000106428 -0.000038599 -0.000033964 -0.000022893 -0.000003743 -0.000000851 -0.000015290 -0.000045243 -0.000021574 0.000036813 0.000060507 -0.000010516 0.000035220 -0.000012629 0.000004914 0.000008968 -0.000001850 -0.000009710 0.000006787 -0.000016093 -0.000010749 0.000016141 0.000022517 -0.000006947 0.000003984 -0.000019096 0.000014384 -0.000006829 -0.000030306 -0.000011959 -0.000018972 -0.000022147 0.000001332 0.000009796 -0.000013887 0.000001017 0.000002637 -0.000006144 -0.000004134 -0.000008441 -0.000007664 0.000007655 -0.000009157 -0.000020368 -0.000006664 0.000007666 0.000007691 -0.000005534 -0.000012510 -0.000013016 0.000023764 0.000001759 0.000000643 0.000009611 -0.000001421 -0.000003656 0.000001107 0.000010637 0.000005216 -0.000006634 0.000005710 0.000004817 -0.000000004 -0.000010279 0.000007611 0.000004771 -0.000003824 -0.000004582 -0.000007469 -0.000006288 -0.000016004 -0.000005345 0.000001766 -0.000006642 0.000001762 -0.000004307 290.1668999999998 AuxInfo=1/0/N:22,20,16,17,11,12,15,21,10,9,18,19,13,14,8,7,6,3,4,1,2,5/E:(3,4)(5,6)(11,12)(13,14)(18,19)(20,21)/CRV:11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:43O1O1O1O1ONNNCCCCC3C3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s9;;s11;s1s6s11;s2s6s12;s8;;s16;s3s7s16;s4s7s17;s15;s5s20;s5;s9;s10;s10;s8;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000144421 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H21N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.1668999999998 0 1 AuxInfo=1/0/N:22,20,16,17,11,12,15,21,10,9,18,19,13,14,8,7,6,3,4,1,2,5/E:(3,4)(5,6)(11,12)(13,14)(18,19)(20,21)/CRV:11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:43O1O1O1O1ONNNCCCCC3C3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s9;;s11;s1s6s11;s2s6s12;s8;;s16;s3s7s16;s4s7s17;s15;s5s20;s5;s9;s10;s10;s8;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19021.inp" -scrdir="/scratch/" chk=000144421-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144421 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 16 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000170 0.000061 0.081621 0.026316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.192580e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1899.2820221998 262 612 262 83 83 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.1668999999998 AuxInfo=1/0/N:22,20,16,17,11,12,15,21,10,9,18,19,13,14,8,7,6,3,4,1,2,5/E:(3,4)(5,6)(11,12)(13,14)(18,19)(20,21)/CRV:11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:43O1O1O1O1ONNNCCCCC3C3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s9;;s11;s1s6s11;s2s6s12;s8;;s16;s3s7s16;s4s7s17;s15;s5s20;s5;s9;s10;s10;s8;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.685783 0.000000 3.720069 3.955607 0.000000 6.153222 4.267475 4.687328 0.000000 6.698459 8.132565 9.644501 8.647202 0.000000 2.363403 2.363352 3.138999 4.539846 6.860272 0.000000 4.284836 3.411680 2.366415 2.361037 8.590963 2.960168 0.000000 2.965370 4.192702 4.851420 4.467270 4.890068 2.489791 3.757329 0.000000 2.955557 2.985248 3.685559 3.523664 6.213009 1.521548 2.498498 1.442906 0.000000 3.352415 3.792243 2.976822 2.904985 7.304547 2.490347 1.470599 2.467969 1.552881 0.000000 2.503173 3.673602 3.446879 6.659116 8.200400 2.384338 4.665263 4.502294 3.848135 4.447630 0.000000 3.672762 2.507195 3.656270 6.206840 8.525786 2.382670 4.502469 4.785838 3.857668 4.610842 1.547024 0.000000 1.257242 3.553487 3.188863 5.712999 7.075568 1.414600 3.814713 3.068334 2.576543 3.208245 1.529382 2.444103 0.000000 3.553389 1.257263 3.365210 4.786061 7.766065 1.412397 3.370008 3.707922 2.592165 3.461558 2.447309 1.533318 2.357745 0.000000 3.808377 4.454441 6.025267 5.352941 3.806419 3.169805 4.953421 1.478596 2.491198 3.828038 4.988135 5.095272 3.772140 4.088130 0.000000 5.877769 3.978763 2.501908 3.672521 10.801226 4.462053 2.381383 5.987580 4.602463 3.810512 5.358360 4.870599 5.152194 4.176683 7.046499 0.000000 6.507673 4.022843 3.678178 2.504711 10.498763 4.813184 2.386875 5.874917 4.541650 3.798419 6.247897 5.612365 5.805746 4.563339 6.839872 1.546883 0.000000 4.389293 3.544663 1.256728 3.552527 9.596774 3.241009 1.412348 4.723475 3.409840 2.556631 4.221176 4.066124 3.782132 3.343856 5.887933 1.531863 2.451690 0.000000 5.607468 3.707022 3.563531 1.251768 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1.102078 5.502041 5.646699 4.184641 4.402964 3.958987 4.429243 4.097891 3.380353 2.645872 4.817745 6.221722 8.482513 2.533424 0.000000 2.763489 4.451525 2.679990 3.893469 7.538327 2.722802 2.103970 2.806585 2.199470 1.103394 4.185479 4.696960 2.921627 3.847119 4.250128 4.141010 4.461828 2.701111 3.379883 5.175854 6.618276 8.914584 3.095886 1.809269 0.000000 2.326785 4.830507 4.812915 5.159597 4.977491 2.752985 4.113422 1.029222 2.065933 2.721488 4.339172 4.951039 2.834849 4.120792 2.104831 6.316292 6.399629 4.916962 5.099147 2.679329 4.122558 6.348207 2.973040 2.966660 2.638336 0.000000 2.845502 4.285866 2.993157 6.914143 9.096886 3.063019 4.721851 5.169138 4.422458 4.668181 1.103826 2.213139 2.136431 3.134729 5.861305 5.104357 6.212101 4.002333 5.965858 7.012560 7.985398 10.187062 5.102225 5.750297 4.234280 4.908375 0.000000 2.820782 4.487489 4.498191 7.632328 8.080002 3.180652 5.700172 4.980923 4.588454 5.334343 1.102316 2.237096 2.170305 3.284928 5.248042 6.458314 7.333456 5.313565 6.881482 6.273647 6.987120 9.019438 5.215537 6.340570 5.019859 4.719772 1.781768 0.000000 4.324284 2.881300 4.758328 6.926073 8.434913 3.074562 5.435944 5.247195 4.484759 5.465120 2.223817 1.104568 3.157187 2.159299 5.251449 5.825429 6.450041 5.107010 6.221505 6.592815 7.096032 9.230493 4.586418 6.444275 5.619848 5.466387 3.034078 2.434390 0.000000 4.459625 2.800865 3.513674 6.398031 9.593598 3.174162 4.646904 5.655679 4.565961 5.064383 2.227918 1.102312 3.265380 2.161741 6.078690 4.453588 5.362057 3.923541 5.449105 7.501528 8.265630 10.541350 4.725594 6.121040 5.143455 5.832732 2.407227 2.960332 1.776856 0.000000 4.676533 4.203554 6.335857 4.924741 4.146876 3.517574 4.961359 2.103623 2.699522 4.038860 5.542519 5.351353 4.430465 4.159810 1.107869 6.966752 6.548894 5.994640 5.281377 2.183058 2.814815 5.164465 2.393796 4.059620 4.702377 2.988188 6.432912 5.897974 5.453333 6.260845 0.000000 3.577585 4.213824 6.025351 6.000897 4.097523 2.956956 5.319682 2.167384 2.848535 4.319950 4.364389 4.458594 3.382179 3.701707 1.117970 7.202798 7.163242 6.037749 6.022679 2.182589 2.764238 5.102121 3.052169 4.689855 4.640664 2.562948 5.342287 4.463564 4.447240 5.510129 1.788249 0.000000 6.460175 5.057316 2.851491 4.360007 11.652018 5.341007 3.101251 6.785463 5.461690 4.463461 6.034174 5.707604 5.858544 5.157235 7.943618 1.103963 2.225299 2.158046 3.189003 9.243208 10.488045 12.904827 5.541372 5.006940 4.612537 7.011510 5.606954 7.121988 6.705861 5.213532 7.924771 8.130651 0.000000 6.127563 3.711582 2.811300 4.429885 11.155460 4.574226 3.148509 6.436241 5.007352 4.501156 5.140396 4.438191 5.234837 3.967970 7.353184 1.102875 2.225410 2.158024 3.242550 8.793200 9.869208 12.296141 4.914807 5.240371 4.827113 6.787950 4.886351 6.208208 5.315925 3.826854 7.252342 7.356438 1.775664 0.000000 6.981705 3.703237 4.347591 2.847984 10.613453 5.020626 3.099940 6.193725 4.840957 4.421862 6.454677 5.572912 6.138858 4.505784 6.958520 2.219524 1.103654 3.181608 2.148211 8.349976 9.333668 11.693184 4.303213 4.743817 5.197492 6.833663 6.533605 7.505696 6.270756 5.286198 6.533146 7.210106 3.016268 2.407797 0.000000 7.388780 5.109582 4.448362 2.828159 11.256809 5.827787 3.159396 6.678698 5.424141 4.505481 7.269104 6.693166 6.780629 5.656440 7.696014 2.231813 1.102805 3.257152 2.162012 8.945602 10.102982 12.450168 5.110700 4.610923 5.120161 7.182534 7.164529 8.362061 7.546517 6.407918 7.380418 8.108873 2.424979 2.978287 1.776969 0.000000 4.175477 6.461629 7.237817 7.022059 2.610992 4.704221 6.452137 2.725646 4.121529 5.081001 5.994711 6.561444 4.719982 5.852549 2.183839 8.670594 8.598440 7.333649 7.232205 1.107664 2.154465 3.989586 4.629999 5.075532 5.112854 2.490885 6.766985 5.988841 6.715473 7.597602 3.100482 2.551634 9.436757 9.068466 8.880451 9.383689 0.000000 5.179000 6.451306 7.533836 6.162388 2.649518 5.089347 6.198813 2.712553 4.047591 4.891458 6.907922 7.196027 5.538195 6.153788 2.174711 8.506239 8.122929 7.333337 6.661813 1.104489 2.166078 4.018627 4.239801 4.556770 5.222576 2.975021 7.673437 7.124012 7.406623 8.159268 2.515084 3.096066 9.296648 9.006664 8.359358 8.795926 1.780641 0.000000 6.451507 6.618152 8.821248 7.339471 2.124284 5.876447 7.546218 4.185421 5.208047 6.481267 7.497344 7.451342 6.461709 6.514513 2.827902 9.601282 9.150379 8.585763 7.848814 2.190984 1.114716 2.689665 5.028899 6.353364 6.985031 4.689368 8.473525 7.535721 7.296837 8.461297 2.635903 3.135212 10.549973 9.867966 9.092195 9.938461 3.091900 2.522980 0.000000 5.641598 6.581752 8.531025 8.052593 2.123500 5.502818 7.724423 4.169573 5.233111 6.598641 6.615874 6.787718 5.732248 6.182102 2.806857 9.709805 9.542084 8.549424 8.309891 2.192386 1.115098 2.695006 5.329301 6.716307 6.876818 4.376040 7.614999 6.422617 6.538496 7.868645 3.174204 2.552954 10.637589 9.882733 9.538543 10.432470 2.528004 3.100691 1.802861 0.000000 8.494309 9.070455 11.210485 9.716429 2.136326 8.261004 9.991025 6.480819 7.636401 8.846339 9.653459 9.719858 8.665995 8.921845 5.188196 12.094018 11.631315 11.039088 10.298811 4.114150 2.725264 1.111603 7.524934 8.640768 9.252264 6.787666 10.639877 9.513550 9.455192 10.767040 5.136603 5.377661 13.025952 12.368457 11.573347 12.386290 4.608948 4.268057 2.506843 3.095852 0.000000 8.621641 10.062761 11.689394 10.598285 2.062032 8.873286 10.646026 6.951703 8.269945 9.358673 10.074423 10.404596 9.031465 9.721547 5.838789 12.852934 12.515753 11.657639 11.120971 4.475885 3.351890 1.101334 8.382146 9.142742 9.575197 7.001881 10.989452 9.838454 10.207338 11.487467 6.088782 6.029371 13.711229 13.190419 12.592437 13.259135 4.562596 4.600924 3.677858 3.680634 1.805115 0.000000 7.901418 9.044850 10.988534 10.270972 2.136545 8.002498 10.131652 6.475602 7.657855 8.938647 8.987889 9.221587 8.139916 8.683501 5.179586 12.184910 11.946459 11.015817 10.659457 4.118950 2.724909 1.111750 7.732295 8.917766 9.177399 6.580955 9.972378 8.659497 8.882034 10.308611 5.434336 5.061161 13.102229 12.383817 11.930691 12.791209 4.256441 4.638813 3.085589 2.512068 1.805628 1.805179 0.000000 C14H21N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.1668999999998 AuxInfo=1/0/N:22,20,16,17,11,12,15,21,10,9,18,19,13,14,8,7,6,3,4,1,2,5/E:(3,4)(5,6)(11,12)(13,14)(18,19)(20,21)/CRV:11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:43O1O1O1O1ONNNCCCCC3C3CCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s9;;s11;s1s6s11;s2s6s12;s8;;s16;s3s7s16;s4s7s17;s15;s5s20;s5;s9;s10;s10;s8;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4557944 0.1396543 0.1221041 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= 15225 NPrTT= 77553 LenC2= 12864 LenP2D= 40330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.00D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 252 252 253 253 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1084.61560920667 -1084.72345421535 -0.107845008678 -1084.96471481106 -0.241260595714 -1083.71907325257 1.245641558491 -1085.05481635455 -1.335743101974 -1085.14366883906 -0.088852484518 -1085.15659463777 -0.012925798708 -1085.15746408979 -0.000869452018 -1085.15749393115 -0.000029841363 -1085.15749939344 -0.000005462292 -1085.15764953596 -0.000150142521 -1085.15765053184 -0.000000995877 -1085.15764741339 0.000003118449 -1085.15765167288 -0.000004259484 -1085.15765178340 -0.000000110525 -1085.15765178396 -0.000000000558 -1085.15765178423 -0.000000000268 -1085.15765178424 -0.000000000013 -1085.15765178 18 1.080169508160e+03 -6.334425478848e+03 2.269816296704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.58D+02 7.10D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.22D+02 1.85D+00. 129 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 3.51D-01 4.67D-02. 129 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.19D-04 1.64D-03. 80 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.98D-08 1.14D-05. 6 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.39D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.01D-15 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 605 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.804 -6.236 180.993 -15.542 -10.115 152.896 285.141 -23.009 340.724 -44.910 -53.720 312.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5855.700S 2017-07-19T02:58:32.000+02:00 -18.76937 -18.76740 -18.76682 -18.76528 -18.75788 -14.06802 -14.05856 -13.99414 -10.03095 -10.02765 -10.02763 -10.02640 -9.98680 -9.95184 -9.94145 -9.93376 -9.93304 -9.93172 -9.93086 -9.92901 -9.92689 -9.89342 -0.99203 -0.98614 -0.97139 -0.96812 -0.92685 -0.89540 -0.88393 -0.83922 -0.76349 -0.74240 -0.71014 -0.67911 -0.64377 -0.63989 -0.63193 -0.60435 -0.58016 -0.57668 -0.56527 -0.53537 -0.52043 -0.49806 -0.47408 -0.45834 -0.44504 -0.44133 -0.43364 -0.43116 -0.42695 -0.42068 -0.41564 -0.40267 -0.40207 -0.39542 -0.39062 -0.38373 -0.38193 -0.37888 -0.37710 -0.36844 -0.36732 -0.36516 -0.36426 -0.36382 -0.35261 -0.34744 -0.34012 -0.32031 -0.31413 -0.31311 -0.30995 -0.29540 -0.26303 -0.26147 -0.24865 -0.24490 -0.23958 -0.22320 -0.22142 -0.20091 -0.18988 -0.07891 -0.07387 -0.03386 -0.02614 0.04965 0.05571 0.06449 0.07228 0.07779 0.08478 0.08684 0.09399 0.09698 0.10012 0.10354 0.10635 0.11977 0.12370 0.12884 0.13062 0.13338 0.13477 0.13745 0.14480 0.15172 0.16013 0.16338 0.16957 0.17362 0.17796 0.17872 0.18543 0.19337 0.19744 0.20589 0.20715 0.21296 0.21688 0.22390 0.23122 0.23541 0.23641 0.23810 0.23943 0.24447 0.24590 0.24706 0.24981 0.25415 0.26132 0.27633 0.28627 0.29151 0.29791 0.30576 0.31228 0.31852 0.32386 0.32927 0.33425 0.34494 0.34665 0.34891 0.35092 0.35766 0.36742 0.37203 0.37399 0.38224 0.39271 0.39841 0.40135 0.40671 0.42618 0.44408 0.45028 0.46045 0.46214 0.47212 0.48245 0.49202 0.49974 0.50255 0.50986 0.51303 0.51618 0.54300 0.55240 0.56499 0.60485 0.60984 0.62785 0.64084 0.65625 0.67586 0.69129 0.70808 0.71762 0.73459 0.74422 0.75471 0.77265 0.78290 0.79634 0.81280 0.82648 0.84388 0.84912 0.85274 0.85714 0.87050 0.88233 0.88957 0.90074 0.90534 0.91853 0.92655 0.94172 0.95153 0.96676 0.97192 0.99350 0.99625 0.99950 1.01849 1.03836 1.04055 1.04670 1.05610 1.06402 1.06873 1.07788 1.09846 1.10561 1.11304 1.11815 1.13452 1.15218 1.16342 1.16780 1.19315 1.20536 1.21991 1.23121 1.25458 1.31017 1.33921 1.39366 1.42311 1.45788 1.51214 1.61008 1.64099 1.69368 1.71763 1.73508 1.75297 22.33826 22.36054 22.43162 22.46116 22.47904 22.52214 22.54672 22.56328 22.56864 22.59267 22.62219 22.64175 22.64959 22.65641 31.46385 31.49592 31.54355 41.52098 41.52910 41.53443 41.55529 41.56362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O N 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 H H H H H -0.230123 -0.224210 -0.226581 -0.202775 -0.268632 -0.194753 -0.166282 -0.289996 -0.108901 -0.431455 -0.510953 -0.512440 0.215518 0.175583 -0.354647 -0.512136 -0.508918 0.201715 0.191661 -0.411324 -0.259827 -0.498944 0.299181 0.274516 0.274641 0.301140 0.282322 0.258320 0.260063 0.265107 0.215243 0.182880 0.264506 0.266343 0.274003 0.262517 0.211453 0.236752 0.184893 0.181001 0.200346 0.234470 0.198721 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 O O O O N N N C C C C C C C C C C C C C C -0.230123 -0.224210 -0.226581 -0.202775 -0.268632 -0.194753 -0.166282 0.011144 0.190281 0.117702 0.029689 0.012730 0.215518 0.175583 0.043476 0.018714 0.027602 0.201715 0.191661 0.036881 0.106067 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