Gaussian 09 GINC-KIMIK2124 CBGUSER 000023487 EM64L-G09RevD.01 27-Apr-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 248.19469999999984 0 1 AuxInfo=1/0/N:7,10,11,20,18,19,13,16,17,9,8,14,5,4,15,6,12,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:42O1NNCCC3CC3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s4;s2;s6;s3;s3;s1s6;s8s9;s12;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12899.inp" -scrdir="/scratch/" chk=000023487.chk nprocshared=8 mem=31GB #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 000023487 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 12 5 6 8 4 10 11 5 7 21 22 23 9 12 24 25 26 13 27 13 28 29 30 31 32 33 34 14 35 15 36 37 16 17 18 38 19 39 20 40 20 41 42 1.2561 1.4605 1.3622 1.3625 1.4625 1.4625 1.4623 1.5364 1.5281 1.0994 1.0997 1.0875 1.3775 1.4311 1.0959 1.0938 1.0943 1.3775 1.0818 1.4166 1.0815 1.0942 1.0962 1.0971 1.0975 1.0962 1.0942 1.5463 1.0809 1.5093 1.0972 1.0973 1.3862 1.386 1.3949 1.0863 1.3949 1.0863 1.3947 1.086 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 10 3 3 3 5 5 7 2 2 2 4 4 22 2 2 9 4 4 4 24 24 25 2 2 13 6 6 13 3 3 3 29 29 30 3 3 3 32 32 33 1 1 6 8 8 9 12 12 12 15 15 36 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 8 8 10 11 11 5 7 21 7 21 21 4 22 23 22 23 23 9 12 12 24 25 26 25 26 26 13 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 6 14 14 9 35 35 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 20 40 40 20 41 41 19 42 42 125.3631 124.091 110.546 110.4527 110.46 110.462 108.6798 108.6891 110.5628 112.5817 108.3973 107.9362 113.6433 105.9265 106.3204 109.5384 115.7074 104.9265 107.3571 125.086 127.5569 111.7599 111.3383 112.817 107.6302 108.5147 104.3931 107.3447 121.9055 130.7489 107.3764 126.2659 126.357 112.1842 112.5517 110.4663 109.3768 104.3734 107.473 110.4719 112.7982 112.148 107.1065 103.8721 109.9571 123.6766 117.0426 119.2808 107.3758 125.6295 126.9946 114.7728 107.5817 109.1002 110.2135 108.5046 106.3373 119.3553 119.3716 121.2731 119.3632 121.177 119.4595 119.3644 121.1692 119.4663 119.9969 119.9981 120.0049 119.9932 120.0081 119.9987 120.0091 120.0013 119.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 5 5 8 8 5 5 6 6 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 7 7 7 21 21 21 3 3 3 5 5 5 21 21 21 2 2 12 12 2 2 9 9 2 2 27 27 6 6 28 28 1 1 1 6 6 6 12 12 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 5 5 6 6 6 6 8 8 8 8 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 22 23 4 22 23 9 12 9 12 13 27 13 27 5 7 21 5 7 21 29 30 31 29 30 31 32 33 34 32 33 34 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 13 28 13 28 1 14 1 14 9 35 9 35 8 35 8 35 15 36 37 15 36 37 16 17 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 42 89.9423 -149.754 -38.4902 -90.0075 30.2962 141.56 -179.943 0.0369 0.0126 179.9925 179.947 -0.3693 -0.0093 179.6744 177.1637 -59.9972 58.3048 54.659 177.4981 -64.1999 71.823 -52.0466 -172.1795 -165.6735 70.4569 -49.6759 167.6245 47.7895 -77.0181 45.1253 -74.7098 160.4827 -177.3694 64.3877 -53.9188 62.1701 -56.0727 -174.3792 -57.1585 -175.4013 66.2922 -56.2241 -176.6248 66.3826 64.231 -56.1697 -173.1623 -176.1725 63.4268 -53.5658 -0.0107 -179.7352 -179.99 0.2856 29.967 -149.995 -150.0572 29.9808 0.0024 179.8602 -179.6432 0.2147 0.0052 -179.8502 179.7293 -0.1261 -31.6507 91.4023 -153.6372 148.3138 -88.6332 26.3273 -89.972 90.0061 148.398 -31.6239 32.3372 -147.6847 179.9894 0.1882 0.0117 -179.7895 -179.9813 -0.1037 -0.0036 179.874 -0.0088 -179.9379 179.7958 -0.1332 -0.0074 179.9659 -179.8871 0.0862 -0.002 -179.9711 179.9271 -0.042 0.0101 179.9792 -179.9632 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 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 42 42 42 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= 68382 LenC2= 12138 LenP2D= 38473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.02D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00176 0.00228 0.00422 0.00502 0.00761 0.00882 0.01036 0.01138 0.01600 0.01612 0.02017 0.02049 0.02151 0.02155 0.02158 0.02161 0.02162 0.02179 0.02203 0.02219 0.02240 0.02259 0.02277 0.03286 0.03404 0.04346 0.04598 0.04906 0.04976 0.05245 0.05319 0.05594 0.05701 0.06205 0.06434 0.06971 0.07237 0.07385 0.07558 0.09471 0.09770 0.12982 0.13052 0.15089 0.15744 0.15807 0.15956 0.15987 0.15999 0.16000 0.16001 0.16002 0.16003 0.16009 0.16019 0.16034 0.16045 0.16072 0.16114 0.16308 0.17115 0.18837 0.20663 0.21796 0.21990 0.22031 0.22644 0.23211 0.23627 0.24321 0.24567 0.25248 0.25358 0.26319 0.27686 0.28337 0.30441 0.31341 0.32419 0.33293 0.33594 0.33754 0.33932 0.33976 0.34015 0.34050 0.34145 0.34250 0.34355 0.34409 0.34455 0.34627 0.35128 0.35226 0.35254 0.35274 0.35282 0.35302 0.35542 0.35806 0.35898 0.36071 0.36691 0.38262 0.39186 0.39592 0.41651 0.42426 0.42909 0.44357 0.45403 0.46487 0.47053 0.47166 0.48641 0.49703 0.52006 0.52914 0.79747 RFO step: Lambda=-2.02965869D-08. 1 2 0.00110721 0.00000050 0.00000025 0.00000004 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 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 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 2.41569 2.80054 2.67874 2.61282 2.82507 2.78939 2.80264 2.95204 2.91053 2.11052 2.08703 2.07593 2.68795 2.76122 2.09126 2.08646 2.08473 2.66477 2.05791 2.68441 2.05676 2.08138 2.11661 2.08944 2.08877 2.11464 2.08069 2.91239 2.05652 2.89242 2.08845 2.08294 2.67784 2.68277 2.67234 2.07361 2.66833 2.07164 2.67095 2.07119 2.67425 2.07135 2.07083 2.22603 2.15883 1.89659 2.04464 1.95788 1.92684 1.85785 1.98518 1.92480 1.92485 1.88119 1.88757 1.98310 1.88517 1.89350 1.88901 1.90993 1.90171 1.86507 2.16928 2.24792 1.94299 1.91200 1.95103 1.88750 1.89384 1.87412 1.90869 2.10607 2.26840 1.88959 2.18836 2.20518 1.94177 1.98706 1.89036 1.89028 1.87543 1.87469 1.91396 1.95924 1.93506 1.88764 1.89977 1.86636 2.15333 2.07275 2.05680 1.86482 2.19617 2.22217 1.94072 1.84827 1.94545 1.91711 1.92423 1.88574 2.11285 2.09642 2.07392 2.10676 2.08805 2.08836 2.10366 2.07847 2.10105 2.09649 2.09126 2.09544 2.09952 2.09034 2.09333 2.08602 2.09815 2.09902 1.35357 -2.83372 -0.77479 -1.71746 0.37844 2.43737 -3.08143 0.10271 -0.00180 -3.10084 3.08617 -0.06207 0.00362 3.13856 -2.59815 -0.47491 1.64902 1.43001 -2.72993 -0.60601 0.98493 -1.15682 3.04242 -3.02862 1.11281 -0.97113 -2.85875 1.32574 -0.76044 1.10949 -0.98920 -3.07538 -2.98094 1.20852 -0.86173 1.14107 -0.95266 -3.02291 -0.91600 -3.00972 1.20321 -0.99272 -3.07952 1.12848 1.09285 -0.99394 -3.06913 -3.13720 1.05919 -1.01600 -0.00066 -3.13205 3.09582 -0.03557 0.04128 -3.07311 -3.04805 0.12074 -0.00398 3.13189 -3.13810 -0.00224 0.00281 -3.13295 3.13407 -0.00168 -1.49632 0.58540 2.63204 1.61937 -2.58210 -0.53546 -2.06478 1.07616 2.17830 -0.96395 0.10212 -3.04013 -3.13740 -0.00145 0.00484 3.14079 3.13848 -0.00849 -0.00376 3.13246 -0.00273 3.13748 -3.13868 0.00153 0.00056 -3.13839 -3.13558 0.00865 -0.00054 3.13984 -3.14075 -0.00037 0.00161 -3.13876 3.14056 0.00018 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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0.00014 0.00016 -0.00027 -0.00027 -0.00026 -0.00029 -0.00030 -0.00029 -0.00029 -0.00030 -0.00029 0.00002 0.00006 -0.00010 -0.00006 0.00029 0.00026 0.00043 0.00040 -0.00018 -0.00017 -0.00016 -0.00015 0.00010 0.00009 0.00006 0.00005 -0.00012 -0.00012 -0.00017 -0.00009 -0.00009 -0.00013 0.00045 0.00040 0.00047 0.00041 0.00052 0.00047 -0.00005 0.00002 0.00000 0.00007 0.00006 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00007 -0.00008 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 0.00001 0.00003 0.00007 -0.00004 0.00000 0.00001 -0.00003 0.00005 0.00005 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00006 0.00000 0.00001 -0.00005 0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00005 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 0.00003 0.00010 -0.00001 -0.00006 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0.00047 0.00045 -0.00039 -0.00023 -0.00032 -0.00016 0.00023 0.00007 0.00015 -0.00002 -0.00123 -0.00122 -0.00122 -0.00121 -0.00120 -0.00120 -0.00027 -0.00026 -0.00030 -0.00030 -0.00023 -0.00022 -0.00002 0.00010 -0.00002 0.00009 0.00003 0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00011 -0.00013 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00003 -0.00001 2.41564 2.80051 2.67871 2.61279 2.82505 2.78940 2.80267 2.95211 2.91048 2.11052 2.08704 2.07590 2.68800 2.76127 2.09126 2.08645 2.08474 2.66479 2.05790 2.68438 2.05676 2.08140 2.11657 2.08943 2.08878 2.11462 2.08070 2.91235 2.05652 2.89249 2.08845 2.08295 2.67779 2.68280 2.67238 2.07360 2.66831 2.07162 2.67092 2.07120 2.67428 2.07134 2.07083 2.22605 2.15878 1.89662 2.04464 1.95787 1.92683 1.85782 1.98515 1.92484 1.92496 1.88119 1.88750 1.98305 1.88526 1.89351 1.88903 1.90984 1.90174 1.86506 2.16928 2.24793 1.94305 1.91202 1.95099 1.88748 1.89381 1.87414 1.90868 2.10609 2.26839 1.88958 2.18841 2.20515 1.94172 1.98709 1.89030 1.89035 1.87544 1.87470 1.91398 1.95921 1.93498 1.88764 1.89977 1.86647 2.15339 2.07274 2.05675 1.86484 2.19614 2.22220 1.94070 1.84831 1.94550 1.91710 1.92421 1.88570 2.11281 2.09643 2.07394 2.10675 2.08808 2.08834 2.10364 2.07847 2.10106 2.09649 2.09124 2.09546 2.09952 2.09035 2.09331 2.08602 2.09815 2.09901 1.35341 -2.83382 -0.77480 -1.71745 0.37850 2.43752 -3.08153 0.10269 -0.00204 -3.10101 3.08643 -0.06188 0.00402 3.13889 -2.59770 -0.47437 1.64948 1.43049 -2.72937 -0.60552 0.98519 -1.15663 3.04263 -3.02839 1.11298 -0.97095 -2.85803 1.32647 -0.75976 1.11023 -0.98845 -3.07468 -2.98062 1.20875 -0.86150 1.14138 -0.95244 -3.02268 -0.91566 -3.00948 1.20346 -0.99318 -3.08000 1.12799 1.09241 -0.99441 -3.06961 -3.13763 1.05874 -1.01646 -0.00066 -3.13196 3.09574 -0.03556 0.04167 -3.07275 -3.04758 0.12119 -0.00437 3.13166 -3.13842 -0.00239 0.00304 -3.13287 3.13422 -0.00170 -1.49755 0.58418 2.63082 1.61816 -2.58330 -0.53666 -2.06504 1.07590 2.17800 -0.96425 0.10189 -3.04035 -3.13742 -0.00135 0.00482 3.14088 3.13851 -0.00848 -0.00372 3.13248 -0.00273 3.13747 -3.13879 0.00141 0.00053 -3.13838 -3.13560 0.00867 -0.00054 3.13982 -3.14073 -0.00037 0.00162 -3.13873 3.14053 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.004583 0.001107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.303938e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 12 5 6 8 4 10 11 5 7 21 22 23 9 12 24 25 26 13 27 13 28 29 30 31 32 33 34 14 35 15 36 37 16 17 18 38 19 39 20 40 20 41 42 1.2783 1.482 1.4175 1.3826 1.495 1.4761 1.4831 1.5622 1.5402 1.1168 1.1044 1.0985 1.4224 1.4612 1.1066 1.1041 1.1032 1.4101 1.089 1.4205 1.0884 1.1014 1.1201 1.1057 1.1053 1.119 1.1011 1.5412 1.0883 1.5306 1.1052 1.1022 1.4171 1.4197 1.4141 1.0973 1.412 1.0963 1.4134 1.096 1.4152 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 4 4 10 3 3 3 5 5 7 2 2 2 4 4 22 2 2 9 4 4 4 24 24 25 2 2 13 6 6 13 3 3 3 29 29 30 3 3 3 32 32 33 1 1 6 8 8 9 12 12 12 15 15 36 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 8 8 10 11 11 5 7 21 7 21 21 4 22 23 22 23 23 9 12 12 24 25 26 25 26 26 13 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 6 14 14 9 35 35 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 20 40 40 20 41 41 19 42 42 127.5423 123.6917 108.6667 117.1492 112.1783 110.3997 106.4468 113.7424 110.2831 110.286 107.7844 108.1495 113.6232 108.0125 108.4895 108.2321 109.4311 108.9602 106.8605 124.2904 128.7964 111.3253 109.5496 111.7858 108.1456 108.5091 107.3794 109.36 120.6688 129.9698 108.2657 125.3836 126.3478 111.2553 113.85 108.3097 108.305 107.454 107.412 109.662 112.2564 110.8706 108.1539 108.8486 106.9347 123.3765 118.7598 117.8458 106.8465 125.8315 127.3211 111.1949 105.8979 111.4661 109.8424 110.2505 108.045 121.0575 120.1158 118.8266 120.7087 119.6362 119.6543 120.5307 119.0875 120.3811 120.1197 119.8203 120.0599 120.2937 119.7675 119.9387 119.52 120.2152 120.2648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 5 5 8 8 5 5 6 6 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 7 7 7 21 21 21 3 3 3 5 5 5 21 21 21 2 2 12 12 2 2 9 9 2 2 27 27 6 6 28 28 1 1 1 6 6 6 12 12 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 5 5 6 6 6 6 8 8 8 8 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 22 23 4 22 23 9 12 9 12 13 27 13 27 5 7 21 5 7 21 29 30 31 29 30 31 32 33 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-179.8163 -179.6557 0.4957 -0.031 179.8994 -179.9515 -0.0211 0.0925 -179.8379 179.9408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:7,10,11,20,18,19,13,16,17,9,8,14,5,4,15,6,12,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:42O1NNCCC3CC3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s4;s2;s6;s3;s3;s1s6;s8s9;s12;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.964424 0.000000 4.289724 3.758188 0.000000 3.649842 2.508679 1.462526 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1.793947 0.000000 4.257236 5.270735 2.127083 3.408880 3.923758 5.837737 4.653465 6.441460 7.223377 2.707426 1.105331 5.384918 7.540122 6.633035 6.990286 8.236691 6.367459 8.859477 7.151112 8.377863 3.650015 4.264808 3.437179 4.896871 5.540149 4.862026 6.577698 8.042487 3.681312 3.178931 2.420507 0.000000 3.547735 4.901438 2.170006 2.898351 3.846106 5.177862 4.111639 6.132790 6.528622 2.697361 1.119018 4.575306 7.030059 5.634232 5.657118 6.839893 4.853809 7.292612 5.469430 6.692032 2.603714 4.538456 3.558431 4.732347 4.860798 4.098745 6.466836 7.229810 3.744783 2.568524 2.960095 1.801308 0.000000 2.472983 3.865122 2.139017 2.619757 2.772946 4.188264 4.138359 5.173780 5.604102 3.394774 1.101052 3.615003 6.100392 4.876307 5.376359 6.651344 4.951752 7.425990 5.947979 7.125139 2.579304 3.474170 2.083551 4.618661 4.742178 4.577009 5.549031 6.356912 4.251850 3.766484 3.654357 1.794557 1.783897 0.000000 5.764474 3.325604 6.906318 5.518647 4.695797 3.360460 5.269376 2.229238 2.253160 7.894692 7.657170 4.754739 1.088262 5.330606 5.914965 5.837808 6.956996 6.815866 7.793966 7.736860 5.602274 4.842088 5.371179 5.511277 4.327919 6.103498 2.747176 2.725419 7.688969 8.239994 8.826186 8.573953 8.074286 7.173115 0.000000 2.538988 4.627912 6.404444 5.636560 5.190167 3.392548 6.736347 5.648650 4.034705 7.669480 5.807824 2.128312 5.391252 1.105162 2.170826 3.308715 2.826105 4.512756 4.168984 4.861268 4.878739 6.196522 4.729889 7.569139 6.474114 7.248807 6.664922 3.844217 8.315590 7.669831 8.292310 6.630812 5.734329 4.898555 6.269332 0.000000 3.296450 4.117757 6.822701 5.730597 5.140507 2.709835 6.509953 4.764900 2.714450 8.076700 6.599890 2.198515 4.124655 1.102246 2.173844 2.651752 3.462929 4.062360 4.630585 4.874595 5.062301 6.055004 4.992354 7.307479 5.973522 7.104422 5.847516 2.204209 8.518236 8.118206 8.853468 7.535599 6.623703 5.754947 4.836012 1.786341 0.000000 4.948526 5.375612 7.888303 6.640155 6.481430 4.070619 7.023127 5.747408 3.641145 8.879588 7.826981 3.865856 4.858152 2.772438 2.179435 1.097307 3.438115 2.177010 3.917626 3.441634 5.806793 7.410347 6.629428 7.951885 6.303201 7.352322 6.793206 2.856353 9.229237 8.670935 9.795943 8.872860 7.596743 7.215342 5.296393 3.574292 2.398053 0.000000 2.703535 5.072266 5.335502 4.799276 5.151961 4.208963 5.847661 6.257966 5.169400 6.235221 4.605165 2.967204 6.338224 2.745110 2.174955 3.432964 1.096264 3.920107 2.182048 3.447122 3.761654 6.250266 4.847935 6.846275 5.832110 5.964637 7.132733 5.251361 7.015793 5.891682 6.855225 5.482798 4.040341 4.108487 7.303155 2.731313 3.807857 4.340695 0.000000 6.539228 7.090550 8.865200 7.692105 7.996174 5.978325 7.841065 7.461337 5.691260 9.541415 8.814470 5.704402 6.701598 4.743293 3.450098 2.177746 3.919882 1.096028 3.438991 2.179665 6.727932 8.952441 8.257358 8.870549 7.167565 7.823026 8.399880 5.086977 9.885756 9.053271 10.490226 9.875203 8.306040 8.445120 7.067259 5.425034 4.744200 2.502085 5.016113 0.000000 5.062418 6.871485 6.700732 6.179494 6.969538 6.080830 6.815127 7.870270 6.779687 7.150306 6.138332 5.143729 7.850015 4.731437 3.449072 3.916433 2.175335 3.437969 1.096109 2.180001 5.074447 8.026486 6.915783 7.901962 6.764503 6.541763 8.685935 6.737653 7.864445 6.443793 7.818644 6.992108 5.255182 6.015158 8.682757 4.913306 5.595749 5.013730 2.510669 4.346667 0.000000 6.592500 7.719531 8.370009 7.505882 8.208488 6.788521 7.755986 8.384002 6.991834 8.791309 8.125700 6.198730 8.005002 5.473457 3.942890 3.444213 3.445446 2.181170 2.183276 1.095836 6.432914 9.223852 8.383896 8.855668 7.382299 7.460244 9.240393 6.680501 9.283195 8.075266 9.630559 9.095903 7.351098 7.969746 8.589472 5.935443 5.950561 4.347103 4.353789 2.513893 2.514494 0.000000 0.4297480 0.2269052 0.1810817 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 68382 LenC2= 12115 LenP2D= 38442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.95D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -844.151747459098 -844.289337463188 -0.137590004089 -844.415867934999 -0.126530471811 -842.951470038061 1.464397896938 -844.377463836696 -1.425993798635 -844.544842124603 -0.167378287907 -844.547341428548 -0.002499303945 -844.548225370965 -0.000883942418 -844.548361177048 -0.000135806083 -844.548364273162 -0.000003096115 -844.548262521583 0.000101751580 -844.548263661905 -0.000001140323 -844.548263092650 0.000000569255 -844.548263928460 -0.000000835810 -844.548263962397 -0.000000033937 -844.548263963702 -0.000000001305 -844.548263964191 -0.000000000488 -844.548263964189 0.000000000001 -844.548263964 18 8.416159238312e+02 -5.042160635822e+03 1.817343024583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274593. IVT= 200658 IEndB= 200658 NGot= 4160749568 MDV= 3713827916 LenX= 3713827916 LenY= 3713767939 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45509536e-01 4.57713916e-03 7.20949277e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002635887 -0.019489272 -0.019257702 -0.016407453 -0.031973431 -0.015667166 -0.001976611 -0.007016622 -0.005759631 -0.013656001 0.003265353 -0.000101885 -0.017121577 0.007507004 -0.006392965 0.016891606 0.001043142 0.005061942 -0.002454137 0.010915105 0.008223735 -0.014637853 -0.005687724 0.000519803 -0.001059440 0.029648246 0.017856358 -0.008512757 -0.015083987 -0.002139945 0.000820192 -0.013870774 -0.015014440 0.029623924 -0.002357573 0.000976309 -0.001198736 0.028866483 0.009782297 -0.008132611 0.008379985 0.010132664 -0.025360819 0.023316309 -0.006860529 -0.000518724 -0.009751110 0.012086218 0.011204046 -0.000644434 -0.011911621 -0.000133620 -0.008053018 0.010073262 0.008461232 -0.000455235 -0.009235986 0.009942713 -0.009100430 0.000392454 0.015188860 0.002024385 0.004877105 -0.006157225 -0.005321733 0.000960144 0.009680610 -0.006251881 0.000773770 -0.004325786 -0.002873613 -0.004166580 0.000715943 0.008478699 0.001043777 0.001700759 -0.005405753 0.001631770 -0.003303679 -0.002055055 0.000123393 0.003556791 0.003448819 0.000861158 -0.003286008 0.003174789 0.004657752 0.011382931 0.001166457 0.009057198 0.001807985 -0.002957200 -0.005455821 -0.000921853 -0.006328849 0.001828166 0.011478334 0.005706505 0.000924047 -0.000021300 0.006332320 -0.002296796 -0.002202494 0.004831919 0.001434237 0.002063983 0.005780312 -0.004458784 -0.003304331 0.003856433 0.004103510 -0.005332805 0.002064249 0.004238762 -0.002511305 0.004339796 -0.003968324 0.000718888 -0.004375652 0.005448022 0.004830902 -0.000546442 -0.004840505 0.005103311 -0.004546524 0.000460830 0.031973431 0.009559255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.576405518310 -844.576440818800 -0.000035300491 -844.576440606138 0.000000212663 -844.576440927022 -0.000000320884 -844.576440987120 -0.000000060099 -844.576440994901 -0.000000007781 -844.576440995272 -0.000000000371 -844.576440995314 -0.000000000042 -844.576440995276 0.000000000038 -844.576440995 9 8.402254255159e+02 -5.017898395861e+03 1.806145842483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274593. IVT= 200658 IEndB= 200658 NGot= 4160749568 MDV= 3713827916 LenX= 3713827916 LenY= 3713767939 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.743476 -14.060095 -13.983015 -9.985989 -9.938878 -9.938306 -9.929844 -9.928295 -9.917714 -9.908432 -9.905793 -9.904824 -9.904605 -9.904094 -9.903639 -9.903490 -9.903293 -9.898819 -9.894725 -9.885122 -0.939676 -0.909067 -0.828107 -0.775995 -0.744755 -0.712102 -0.684760 -0.681279 -0.671023 -0.635867 -0.633481 -0.613369 -0.576300 -0.558516 -0.543752 -0.533763 -0.521068 -0.505224 -0.480603 -0.461425 -0.447523 -0.431960 -0.418330 -0.414092 -0.407293 -0.402821 -0.392422 -0.384945 -0.380517 -0.377642 -0.376291 -0.369845 -0.364442 -0.358097 -0.348668 -0.343858 -0.337024 -0.332906 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0.91087 0.92850 0.87744 0.21418 0.23987 0.16363 1.17439 0.81422 0.76499 0.45255 0.92294 0.85784 0.81004 0.15884 0.12169 0.12731 1.17436 0.81410 0.75144 0.55753 0.91521 0.86779 0.83652 0.12267 0.18586 0.14709 1.17430 0.81436 0.73359 0.69253 0.92894 0.81580 0.92958 0.22390 0.11417 0.20452 1.17429 0.81430 0.73343 0.70370 0.87374 0.96001 0.84408 0.16725 0.23070 0.14025 1.17461 0.81382 0.78873 0.33869 0.89650 0.77999 0.79040 0.05674 0.09142 0.10377 1.17434 0.81422 0.74722 0.52672 0.87823 0.87748 0.87670 0.03195 0.17261 0.22391 1.17422 0.81409 0.72079 0.73726 0.86208 0.90608 0.93163 0.10030 0.18984 0.22451 1.17443 0.81402 0.75724 0.38713 0.81129 0.89606 0.86246 0.09200 -0.19245 -0.08980 1.17440 0.81406 0.75282 0.54637 0.82882 0.91293 0.86772 0.17327 0.21690 0.12297 1.17439 0.81404 0.75192 0.56215 0.82668 0.89596 0.89086 0.16376 0.08321 0.22166 1.17442 0.81415 0.75595 0.51820 0.82302 0.89834 0.88135 0.16365 0.01514 0.18110 1.17442 0.81414 0.75576 0.52164 0.81965 0.91701 0.86575 0.13875 0.16636 0.05078 1.17442 0.81418 0.75504 0.53229 0.83103 0.89868 0.87285 0.20635 0.05182 0.10878 0.51376 0.25153 0.51313 0.26806 0.51032 0.22581 0.50975 0.28356 0.51015 0.24531 0.51215 0.25027 0.51301 0.22531 0.51491 0.24380 0.51651 0.24610 0.50965 0.30314 0.51303 0.26511 0.51385 0.26876 0.50894 0.30096 0.51220 0.22165 0.51253 0.23841 0.50660 0.24583 0.51405 0.27221 0.51680 0.26293 0.51283 0.22356 0.51628 0.25949 0.51619 0.25917 0.51603 0.25655 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 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.272002 -0.140288 -0.111864 -0.005741 -0.428245 0.291017 -0.760686 -0.204813 -0.372569 -0.631694 -0.641735 0.165327 -0.323399 -0.660795 0.487594 -0.410252 -0.384627 -0.225336 -0.224258 -0.245440 0.234707 0.218803 0.263874 0.206696 0.244537 0.237578 0.261680 0.241291 0.237390 0.187208 0.221855 0.217397 0.190100 0.266152 0.249059 0.247568 0.213738 0.220279 0.263607 0.224229 0.224639 0.227422 0.00000 -2.85843235e-01 8.63925363e-02 8.86365041e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7265 0.2196 2.2529 2.3773 -115.0965 -110.0369 -121.4349 -0.1498 -1.0330 2.7441 0.4263 5.4858 -5.9121 -0.1498 -1.0330 2.7441 -1.9930 16.3382 -22.9672 19.1856 -1.4582 30.3064 17.3367 14.6950 -0.1618 -0.6483 -4902.4620 -2712.7398 -1183.4036 -605.5461 -202.9571 -408.5774 -224.4958 -214.5304 -266.3810 -1238.6368 -930.3029 -614.0539 -90.6977 -88.4693 -153.0050 0 -844.576441 5.121E-9 1.134E-5 0.3169095,4.0785935,-4.395503,-0.1113706,-0.7680024,2.0401968 C01 [X(C17H22N2O1)] -0.2858432 0.0863925 0.886365 @ 0.000004245 0.000026139 0.000010024 0.000004633 0.000016680 -0.000015337 -0.000018348 0.000015086 0.000001282 0.000006103 -0.000005660 0.000013048 -0.000018570 0.000028239 -0.000006603 -0.000004222 -0.000014248 0.000018269 0.000005873 -0.000005783 -0.000014648 -0.000001781 -0.000036925 0.000005471 -0.000002972 0.000003623 0.000020584 0.000021463 -0.000016219 0.000010253 0.000033750 -0.000010715 0.000001505 0.000003889 -0.000035267 -0.000024122 0.000011252 0.000015942 -0.000010127 -0.000027521 0.000005334 0.000012876 0.000010313 -0.000003389 0.000011751 -0.000016076 0.000015433 -0.000026096 0.000003937 -0.000012462 -0.000012427 0.000011058 -0.000020353 0.000005400 -0.000008123 0.000001249 -0.000011385 0.000000806 0.000013920 0.000006627 0.000002066 0.000002472 0.000002389 -0.000003035 -0.000004492 0.000003573 0.000000043 -0.000002082 0.000008422 0.000001963 -0.000002895 0.000004649 0.000000409 -0.000006666 0.000001764 0.000002600 -0.000009565 -0.000003542 0.000005537 -0.000007775 0.000015175 -0.000005861 0.000002040 0.000013053 -0.000004638 0.000004372 -0.000001926 -0.000004035 0.000003557 -0.000008566 0.000003133 0.000003532 -0.000005713 -0.000004373 0.000007436 -0.000008993 -0.000013721 0.000001026 -0.000003741 -0.000009224 0.000011011 -0.000005842 -0.000005752 -0.000000473 0.000002201 0.000001793 0.000008449 -0.000002861 0.000007273 0.000004057 -0.000002986 -0.000001951 -0.000004314 0.000005889 0.000000291 0.000007068 0.000004000 0.000002037 0.000001237 -0.000001970 0.000002492 0.000002222 -0.000005455 0.000003245 -0.000000842 -0.000005862 248.19469999999984 AuxInfo=1/0/N:7,10,11,20,18,19,13,16,17,9,8,14,5,4,15,6,12,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:42O1NNCCC3CC3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s4;s2;s6;s3;s3;s1s6;s8s9;s12;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000023487 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:7,10,11,20,18,19,13,16,17,9,8,14,5,4,15,6,12,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:42O1NNCCC3CC3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s4;s2;s6;s3;s3;s1s6;s8s9;s12;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2461.inp" -scrdir="/scratch/" chk=000023487-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 000023487 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000146 0.000048 0.101141 0.026700 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.690547e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1526.9507375011 244 568 244 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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 0 248.19469999999984 AuxInfo=1/0/N:7,10,11,20,18,19,13,16,17,9,8,14,5,4,15,6,12,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:42O1NNCCC3CC3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s4;s2;s6;s3;s3;s1s6;s8s9;s12;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.965220 0.000000 3.907208 3.794135 0.000000 3.304897 2.547939 1.494961 0.000000 2.930053 1.481982 2.449006 1.562154 0.000000 2.413360 1.417529 4.633532 3.383721 2.601122 0.000000 4.633564 3.087442 2.541885 1.540185 2.545751 4.054114 0.000000 4.302025 1.382647 4.767915 3.481165 2.526124 2.275018 3.449277 0.000000 3.749924 2.280840 5.870605 4.508291 3.727886 1.422399 4.808753 2.273200 0.000000 5.242784 5.023268 1.476081 2.535269 3.762289 5.894655 2.862794 5.821007 7.040878 0.000000 3.385990 4.376116 1.483093 2.471515 3.128720 4.869797 3.818104 5.585673 6.246599 2.429923 0.000000 1.278327 2.545242 4.651984 3.675713 3.146319 1.461173 4.707753 3.678754 2.600515 5.954498 4.437589 0.000000 4.693713 2.278786 5.941887 4.560514 3.702287 2.303847 4.511243 1.410134 1.420529 7.006606 6.613939 3.732501 0.000000 2.430047 3.910420 6.055190 5.078675 4.674538 2.571759 6.001462 4.822996 3.086314 7.281690 5.697857 1.541170 4.469194 0.000000 3.224329 4.650188 6.324570 5.320579 5.343069 3.405405 6.059796 5.507610 3.801711 7.335570 5.989090 2.534493 5.119889 1.530605 0.000000 4.517313 5.344759 7.354097 6.201267 6.252857 4.087262 6.659658 5.917576 4.011239 8.272097 7.193949 3.624689 5.252595 2.566848 1.417055 0.000000 3.285925 5.183780 5.931176 5.166385 5.521863 4.173745 5.994142 6.210140 4.871973 6.784597 5.412310 3.120593 6.082946 2.557095 1.419661 2.442016 0.000000 5.544880 6.376523 7.959637 6.855304 7.176930 5.248588 7.158271 6.915320 5.187138 8.680143 7.814333 4.805285 6.295852 3.868340 2.460595 1.414140 2.823867 0.000000 4.593656 6.239101 6.663574 5.932004 6.546454 5.313198 6.540538 7.164584 5.875790 7.273097 6.209367 4.433965 7.001327 3.858957 2.458840 2.820333 1.412018 2.443661 0.000000 5.580932 6.775233 7.652771 6.738684 7.310976 5.776584 7.106238 7.486451 6.015395 8.223129 7.383259 5.138617 7.100649 4.377629 2.847056 2.450203 2.452018 1.413407 1.415155 0.000000 2.732406 2.729746 2.154026 1.116840 2.180237 3.080812 2.165903 3.806542 4.247327 3.093394 2.565496 3.071708 4.606424 4.307752 4.349346 5.257364 4.086216 5.846538 4.816919 5.657204 0.000000 3.969834 2.104333 2.742875 2.177063 1.104411 3.440596 2.718963 2.625184 4.350410 3.870590 3.677527 4.166063 3.985669 5.686132 6.406436 7.255290 6.620733 8.180329 7.619868 8.348645 3.082234 0.000000 2.369334 2.106094 2.592537 2.188352 1.098535 2.816654 3.491686 3.313898 4.105573 4.053618 2.748997 2.917419 4.336499 4.438800 5.275415 6.359997 5.388557 7.359531 6.534749 7.440154 2.561151 1.793011 0.000000 5.372023 3.511009 2.805061 2.199209 2.826942 4.706468 1.106648 3.632080 5.392167 2.961943 4.246919 5.484779 4.851838 6.861411 7.056469 7.662092 7.043424 8.213542 7.636623 8.204795 3.102188 2.543376 3.790754 0.000000 4.669945 2.716446 3.479248 2.174693 2.752316 3.557791 1.104106 2.789119 4.037831 3.947747 4.617639 4.440575 3.649704 5.612843 5.645436 6.058998 5.795028 6.580803 6.335728 6.713147 2.494822 3.006389 3.784512 1.790187 0.000000 5.212710 4.066723 2.869191 2.202367 3.520903 4.854366 1.103193 4.452634 5.593982 2.692209 4.056413 5.346106 5.387343 6.517875 6.334413 6.874011 6.077628 7.163036 6.399691 6.942208 2.511750 3.762925 4.357924 1.793552 1.778690 0.000000 5.103854 2.152598 4.800114 3.665377 2.776876 3.304171 3.361284 1.089000 3.342399 5.705369 5.822163 4.644872 2.268774 5.872362 6.529534 6.943391 7.140392 7.875152 8.046696 8.388086 4.252942 2.437418 3.669257 3.208541 2.823726 4.393883 0.000000 4.241265 3.332475 6.796518 5.442893 4.740935 2.236222 5.758272 3.328380 1.088390 7.961336 7.048912 2.978981 2.243922 2.892718 3.524628 3.462667 4.793102 4.690833 5.741570 5.705292 5.035413 5.417222 5.017713 6.408851 4.949988 6.456653 4.373116 0.000000 5.900141 5.116029 2.137922 2.802540 3.942861 6.147364 2.564893 5.668305 7.149247 1.101419 3.397776 6.451434 6.901892 7.819671 7.882533 8.701552 7.455767 9.101471 7.915602 8.737765 3.554272 3.814902 4.462650 2.332425 3.653202 2.374553 5.372686 8.118966 0.000000 5.405698 5.465287 2.184115 2.922448 4.369830 6.146582 3.136465 6.298326 7.267693 1.120061 2.775803 6.087183 7.352580 7.265528 7.089926 7.966965 6.385717 8.205432 6.677499 7.610230 3.113847 4.673913 4.673071 3.509961 4.127075 2.610360 6.297437 8.102448 1.800717 0.000000 5.830048 5.847624 2.103995 3.453764 4.475190 6.729473 3.915607 6.688027 7.939778 1.105682 2.620041 6.685284 7.921317 8.020268 8.141990 9.164005 7.518337 9.590065 8.028725 9.069307 4.012738 4.484898 4.572953 3.868988 5.007502 3.780825 6.528451 8.866745 1.779382 1.793946 0.000000 4.257235 5.270735 2.127083 3.408880 3.923759 5.837737 4.653465 6.441460 7.223377 2.707425 1.105331 5.384918 7.540122 6.633035 6.990285 8.236691 6.367459 8.859477 7.151112 8.377862 3.650014 4.264809 3.437179 4.896871 5.540149 4.862026 6.577698 8.042486 3.681311 3.178930 2.420507 0.000000 3.547735 4.901438 2.170006 2.898351 3.846107 5.177862 4.111639 6.132790 6.528622 2.697360 1.119018 4.575306 7.030059 5.634232 5.657117 6.839894 4.853809 7.292613 5.469430 6.692032 2.603714 4.538457 3.558430 4.732347 4.860798 4.098746 6.466835 7.229810 3.744782 2.568523 2.960094 1.801307 0.000000 2.472983 3.865121 2.139017 2.619756 2.772946 4.188264 4.138358 5.173779 5.604101 3.394774 1.101052 3.615003 6.100391 4.876307 5.376358 6.651344 4.951752 7.425990 5.947979 7.125139 2.579304 3.474170 2.083550 4.618660 4.742177 4.577009 5.549030 6.356912 4.251849 3.766484 3.654357 1.794558 1.783898 0.000000 5.764474 3.325605 6.906318 5.518647 4.695796 3.360460 5.269376 2.229238 2.253160 7.894692 7.657169 4.754739 1.088262 5.330606 5.914965 5.837809 6.956995 6.815866 7.793966 7.736860 5.602274 4.842087 5.371179 5.511277 4.327918 6.103498 2.747176 2.725419 7.688969 8.239994 8.826186 8.573953 8.074286 7.173115 0.000000 2.538988 4.627912 6.404445 5.636560 5.190168 3.392548 6.736347 5.648651 4.034705 7.669479 5.807823 2.128312 5.391251 1.105163 2.170826 3.308714 2.826104 4.512757 4.168984 4.861268 4.878740 6.196522 4.729889 7.569140 6.474114 7.248808 6.664922 3.844217 8.315590 7.669831 8.292309 6.630811 5.734329 4.898555 6.269332 0.000000 3.296450 4.117757 6.822701 5.730596 5.140507 2.709834 6.509953 4.764901 2.714450 8.076700 6.599890 2.198515 4.124654 1.102246 2.173844 2.651752 3.462928 4.062360 4.630585 4.874594 5.062302 6.055005 4.992354 7.307479 5.973522 7.104422 5.847516 2.204209 8.518236 8.118207 8.853467 7.535599 6.623704 5.754947 4.836012 1.786341 0.000000 4.948525 5.375613 7.888303 6.640154 6.481429 4.070618 7.023127 5.747408 3.641145 8.879587 7.826981 3.865856 4.858152 2.772437 2.179436 1.097307 3.438115 2.177010 3.917626 3.441634 5.806793 7.410347 6.629428 7.951885 6.303201 7.352322 6.793206 2.856353 9.229237 8.670935 9.795942 8.872860 7.596743 7.215342 5.296393 3.574291 2.398052 0.000000 2.703534 5.072266 5.335502 4.799275 5.151961 4.208962 5.847660 6.257965 5.169399 6.235220 4.605165 2.967203 6.338223 2.745109 2.174955 3.432963 1.096264 3.920106 2.182047 3.447122 3.761654 6.250266 4.847934 6.846274 5.832109 5.964637 7.132732 5.251360 7.015793 5.891682 6.855225 5.482798 4.040341 4.108487 7.303154 2.731313 3.807856 4.340695 0.000000 6.539227 7.090550 8.865200 7.692104 7.996173 5.978325 7.841064 7.461336 5.691259 9.541415 8.814470 5.704401 6.701597 4.743292 3.450099 2.177745 3.919882 1.096028 3.438991 2.179664 6.727932 8.952441 8.257358 8.870549 7.167565 7.823026 8.399880 5.086976 9.885756 9.053271 10.490226 9.875202 8.306040 8.445120 7.067259 5.425033 4.744199 2.502085 5.016113 0.000000 5.062418 6.871485 6.700732 6.179494 6.969539 6.080830 6.815127 7.870270 6.779687 7.150306 6.138332 5.143729 7.850015 4.731437 3.449072 3.916433 2.175335 3.437969 1.096108 2.180001 5.074447 8.026487 6.915783 7.901963 6.764503 6.541764 8.685936 6.737653 7.864445 6.443793 7.818644 6.992108 5.255183 6.015158 8.682757 4.913306 5.595749 5.013730 2.510669 4.346667 0.000000 6.592500 7.719531 8.370009 7.505882 8.208488 6.788521 7.755986 8.384002 6.991834 8.791309 8.125700 6.198730 8.005002 5.473457 3.942890 3.444213 3.445446 2.181170 2.183276 1.095836 6.432914 9.223852 8.383896 8.855669 7.382299 7.460244 9.240393 6.680501 9.283196 8.075266 9.630559 9.095903 7.351099 7.969746 8.589472 5.935443 5.950561 4.347103 4.353789 2.513892 2.514494 0.000000 C17H22N2O 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 0 248.19469999999984 AuxInfo=1/0/N:7,10,11,20,18,19,13,16,17,9,8,14,5,4,15,6,12,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:42O1NNCCC3CC3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s4;s2;s6;s3;s3;s1s6;s8s9;s12;s14;s15;s15;s16;s17;s18s19;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4297481 0.2269052 0.1810817 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= 68382 LenC2= 12115 LenP2D= 38442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.95D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -844.211447124581 -844.335868573975 -0.124421449394 -844.438599494420 -0.102730920446 -843.513860066974 0.924739427447 -844.484042155019 -0.970182088045 -844.573549482647 -0.089507327629 -844.575899375185 -0.002349892538 -844.576375025901 -0.000475650715 -844.576453844229 -0.000078818328 -844.576458948608 -0.000005104379 -844.576455381430 0.000003567178 -844.576455210620 0.000000170810 -844.576455617142 -0.000000406523 -844.576456027673 -0.000000410531 -844.576456086398 -0.000000058725 -844.576456088521 -0.000000002123 -844.576456088696 -0.000000000176 -844.576456088752 -0.000000000055 -844.576456088767 -0.000000000015 -844.576456089 19 8.402253749606e+02 -5.017898485596e+03 1.806145917045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086213. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.63D+02 1.24D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.52D+02 2.05D+00. 126 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 4.33D-01 4.61D-02. 126 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.02D-04 7.94D-04. 70 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.54D-08 8.72D-06. 3 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 9.95D-13 1.42D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 5.38D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 580 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.469 -1.728 221.399 13.074 -15.587 158.908 346.036 -13.513 435.956 37.865 -72.563 313.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4041.900S 2017-04-27T23:40:11.000+02:00 -18.74348 -14.06009 -13.98303 -9.98599 -9.93886 -9.93829 -9.92984 -9.92830 -9.91772 -9.90841 -9.90579 -9.90483 -9.90460 -9.90410 -9.90364 -9.90347 -9.90329 -9.89883 -9.89473 -9.88513 -0.93968 -0.90906 -0.82811 -0.77599 -0.74475 -0.71210 -0.68476 -0.68127 -0.67103 -0.63587 -0.63348 -0.61337 -0.57630 -0.55851 -0.54376 -0.53376 -0.52107 -0.50522 -0.48060 -0.46142 -0.44752 -0.43196 -0.41833 -0.41409 -0.40730 -0.40282 -0.39242 -0.38494 -0.38052 -0.37764 -0.37629 -0.36985 -0.36444 -0.35809 -0.34866 -0.34386 -0.33702 -0.33291 -0.32939 -0.31934 -0.31589 -0.31415 -0.30890 -0.29945 -0.29641 -0.29454 -0.28770 -0.22466 -0.22209 -0.22115 -0.20561 -0.19455 -0.15329 -0.08308 -0.03623 -0.03251 0.00620 0.04319 0.07668 0.08368 0.08961 0.09377 0.10162 0.10369 0.10467 0.11207 0.11666 0.11952 0.12391 0.12995 0.13390 0.13622 0.14063 0.14702 0.15069 0.15714 0.15952 0.16293 0.16480 0.16937 0.17406 0.17690 0.18321 0.18570 0.19458 0.19912 0.20989 0.21543 0.22011 0.22512 0.22921 0.23307 0.24118 0.25392 0.25943 0.26909 0.27353 0.27816 0.27914 0.28791 0.28941 0.29604 0.30061 0.30450 0.31468 0.32540 0.32808 0.33401 0.33661 0.33821 0.33951 0.34745 0.35197 0.36251 0.36832 0.37078 0.37216 0.37508 0.38869 0.39064 0.39397 0.39791 0.39963 0.40850 0.41039 0.41845 0.42120 0.43237 0.44106 0.44396 0.45908 0.47001 0.47121 0.48493 0.49321 0.49721 0.50863 0.51298 0.52732 0.54735 0.55399 0.56392 0.58077 0.59625 0.60702 0.61574 0.61821 0.63550 0.65453 0.66306 0.66682 0.68262 0.68925 0.71349 0.72357 0.75328 0.78696 0.80652 0.82801 0.83931 0.86542 0.87204 0.87604 0.88955 0.89911 0.90718 0.91586 0.93244 0.94487 0.95346 0.97411 0.98153 0.98664 1.00661 1.02207 1.03603 1.04849 1.05386 1.07160 1.07856 1.08385 1.10548 1.12006 1.13423 1.15334 1.15571 1.17068 1.17621 1.18296 1.19968 1.23078 1.24169 1.24424 1.26827 1.29326 1.32089 1.34584 1.35021 1.41475 1.41930 1.49899 1.53791 1.55818 1.75944 22.28505 22.39447 22.46451 22.49723 22.54170 22.55797 22.56556 22.56771 22.61119 22.63420 22.63985 22.65570 22.66522 22.67745 22.68473 22.73614 22.78033 31.51240 31.54208 41.57953 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 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.271967 -0.140410 -0.111843 -0.005920 -0.428351 0.291476 -0.760703 -0.204716 -0.372734 -0.631498 -0.641863 0.165006 -0.323433 -0.660593 0.487434 -0.410320 -0.384422 -0.225380 -0.224191 -0.245384 0.234740 0.218873 0.263868 0.206732 0.244547 0.237586 0.261686 0.241265 0.237352 0.187221 0.221835 0.217427 0.190121 0.266167 0.249040 0.247578 0.213678 0.220309 0.263542 0.224239 0.224612 0.227394 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C C C C C C C C C -0.271967 -0.140410 -0.111843 0.228820 0.054390 0.291476 -0.071839 0.056970 -0.131469 0.014911 0.031852 0.165006 -0.074393 -0.199337 0.487434 -0.190011 -0.120880 -0.001141 0.000421 -0.017990 0.00000 7.77634686e-02 4.04506544e-01 -8.39640665e-01 2.10468569e+02 -1.72810741e+00 2.21399051e+02 1.30741403e+01 -1.55871905e+01 1.58908023e+02 -9.2869 -3.5454 -0.0007 -0.0005 0.0006 4.1680 10.6093 21.6869 27.6814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4646 21.4571 27.4185 46.6277 61.8498 79.0992 94.7823 115.5140 165.0070 187.6061 199.7627 210.3363 224.8700 246.9847 279.9374 291.1990 308.2212 314.7917 359.7409 364.5757 403.5992 408.4879 425.3849 449.4471 469.1245 481.5985 505.6746 511.9865 599.9519 607.7622 618.5422 653.1753 703.2477 717.1028 722.2502 751.8832 764.0337 777.3007 808.7707 837.0684 853.7300 863.3215 875.0332 886.9512 900.7441 918.3660 924.2177 972.0088 977.5263 987.3667 992.8454 997.1484 1026.4093 1037.1306 1049.6408 1071.1238 1081.8385 1086.9839 1088.0119 1108.5370 1110.6903 1135.9731 1155.0026 1171.6452 1188.2528 1196.9403 1199.5638 1213.2367 1229.5606 1240.0069 1268.6647 1272.9560 1313.0035 1327.7108 1329.8654 1342.6062 1362.8279 1379.4768 1382.4219 1390.4901 1424.8090 1427.6790 1434.7138 1440.2269 1451.3119 1458.1468 1463.4630 1465.1148 1473.6100 1477.5960 1481.7300 1486.7267 1488.4796 1497.3658 1509.7803 1562.3521 1592.9164 1611.1909 2851.0794 2868.7621 2892.0727 2981.7052 3016.9949 3024.4201 3026.3532 3035.1325 3077.4698 3083.2951 3088.6136 3095.6197 3106.6537 3115.0964 3122.7998 3123.6124 3136.0261 3146.5046 3162.4289 3209.3296 3220.6369 3241.2252 4.2181 4.8171 3.8615 3.2587 2.9393 3.9929 4.5335 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