Gaussian 09 GINC-KIMIK2073 CBGUSER 000216758 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.21209999999985 0 1 AuxInfo=1/0/N:22,20,21,17,16,18,19,14,13,5,6,8,9,12,7,15,11,10,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.2,22.1/rA:43O1NNN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2;s2;s2;s3s5;s3s6;s7;s10;s11;s10;s11;s12;s13;s14s16;s15;s15;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15385.inp" -scrdir="/scratch/" chk=000216758.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216758 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R45 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 4 5 6 7 4 8 9 8 23 24 9 25 26 10 27 28 29 30 31 32 11 13 12 14 15 33 34 16 35 17 36 18 19 17 37 38 20 39 21 40 22 41 22 42 43 1.2065 1.5003 1.5023 1.5033 1.3257 1.4905 1.492 1.5405 1.1143 1.1135 1.5403 1.1118 1.1118 1.5114 1.1163 1.112 1.1125 1.1149 1.113 1.1138 1.4081 1.405 1.5078 1.4052 1.5069 1.114 1.1113 1.395 1.092 1.3954 1.0889 1.4041 1.4032 1.3984 1.0881 1.0884 1.3964 1.0895 1.3981 1.0876 1.3991 1.0892 1.3978 1.0894 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 8 1 2 2 2 8 8 23 2 2 2 9 9 25 2 2 2 10 10 27 3 3 3 5 5 29 3 3 3 6 6 31 7 7 11 10 10 12 11 11 11 15 15 33 10 10 16 11 11 17 12 12 18 13 13 17 14 14 16 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 7 8 9 9 3 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 11 13 13 12 14 14 15 33 34 33 34 34 16 35 35 17 36 36 18 19 19 17 37 37 16 38 38 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 110.0894 110.9614 110.0397 118.9706 126.3588 114.323 118.5943 109.3152 108.1994 113.2147 109.2111 110.3029 106.4809 109.2882 113.1327 108.3015 109.8953 108.9248 107.1928 110.2292 107.6701 112.5114 108.3169 111.5922 106.2815 109.9762 110.3245 108.2728 110.3507 110.2933 107.5705 110.2955 108.6633 109.4792 110.3559 110.4867 107.4958 122.415 118.1498 119.4271 122.2899 119.3099 118.4001 112.5723 110.5387 109.5984 108.3817 111.1995 104.2245 120.8225 119.0391 120.133 120.7921 119.7356 119.4722 120.3105 120.1352 119.5495 119.7557 120.0787 120.1656 119.8913 120.0124 120.0963 120.1211 119.7835 120.0951 120.0601 120.3489 119.5897 120.2454 119.8524 119.9021 120.2778 119.8074 119.9148 119.7439 120.1369 120.119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 9 4 4 4 9 9 9 4 4 4 8 8 8 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 27 27 28 28 7 7 13 13 7 7 11 11 10 10 10 14 14 14 10 10 12 12 11 11 33 33 34 34 10 10 35 35 11 11 36 36 12 12 19 19 12 12 18 18 13 13 37 37 15 15 39 39 15 15 40 40 18 18 41 41 19 19 42 42 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 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 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 23 24 8 23 24 9 25 26 9 25 26 10 27 28 10 27 28 1 1 5 29 30 5 29 30 6 31 32 6 31 32 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 11 13 11 13 11 13 12 14 12 14 16 35 16 35 15 33 34 15 33 34 17 36 17 36 18 19 18 19 18 19 17 37 17 37 16 38 16 38 20 39 20 39 21 40 21 40 14 38 14 38 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 -61.9267 179.2396 61.4676 176.0111 57.1775 -60.5946 61.4781 -61.3125 -179.9885 -175.9153 61.2941 -57.3818 -65.9034 176.133 59.3549 172.0055 54.0418 -62.7362 -176.0736 -3.2513 120.1773 -1.7765 -119.2488 -53.4829 -175.4368 67.091 -119.8706 119.04 1.9069 53.2396 -67.8498 175.0171 56.4643 178.4026 -62.8832 174.6676 -63.3941 55.3201 -68.6373 53.301 172.0152 -55.7276 64.347 -176.9067 68.9736 -170.9519 -52.2055 -173.8718 -53.7972 64.9491 125.7751 -55.2693 -116.6604 62.2953 -0.0049 178.9508 -1.3127 178.5541 179.7445 -0.3887 -178.7171 2.125 0.2707 -178.8872 -72.8857 165.7532 51.4268 107.2462 -14.1148 -128.4413 0.1782 -179.8823 -179.9497 -0.0102 -48.3946 132.4114 74.1876 -105.0064 -171.82 8.986 0.0649 -179.9501 179.2136 -0.8014 0.1576 -179.9033 -179.782 0.1571 -179.6145 0.5674 -0.4157 179.7661 179.6494 0.0594 0.4492 -179.1408 -0.2792 179.7817 179.7358 -0.2033 0.0268 179.8969 179.8443 -0.2856 -0.0944 179.9458 179.4988 -0.461 0.33 -179.8348 -179.5401 0.2951 -0.2962 179.8686 179.6636 -0.1716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 258 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= 13748 LenP2D= 44064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.40D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00369 0.00478 0.00554 0.00691 0.00770 0.00874 0.00945 0.01436 0.01492 0.01726 0.01968 0.02022 0.02051 0.02075 0.02081 0.02090 0.02103 0.02110 0.02114 0.02116 0.02120 0.02124 0.02131 0.02138 0.02167 0.02223 0.02556 0.02687 0.03963 0.04493 0.04623 0.04864 0.05322 0.05395 0.05497 0.05978 0.06028 0.06402 0.06532 0.07733 0.08598 0.08858 0.08891 0.08935 0.09007 0.09838 0.09941 0.10341 0.12548 0.13426 0.13748 0.15431 0.15958 0.15987 0.15997 0.16000 0.16000 0.16000 0.16001 0.16007 0.16027 0.16193 0.18527 0.21044 0.21791 0.22000 0.22004 0.22012 0.22511 0.23068 0.23667 0.24245 0.24576 0.24920 0.24986 0.27305 0.28101 0.29695 0.30472 0.30746 0.31350 0.31546 0.31864 0.31987 0.32056 0.32168 0.32186 0.32220 0.32232 0.32276 0.32332 0.32370 0.32405 0.32502 0.32591 0.33046 0.33237 0.33826 0.34614 0.34879 0.34891 0.34927 0.34958 0.35007 0.35025 0.35108 0.35163 0.41439 0.41617 0.41693 0.42651 0.43981 0.45144 0.45359 0.45754 0.45794 0.45930 0.46152 0.47019 0.50342 0.64798 0.78046 RFO step: Lambda=-3.38583380D-08. 1 2 0.00077659 0.00000033 0.00000017 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 R44 R45 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 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 D116 2.43702 2.80966 2.80599 2.81115 2.61620 2.77918 2.78831 2.91249 2.08540 2.11323 2.91598 2.11524 2.08932 2.88916 2.09614 2.10496 2.08398 2.09268 2.09142 2.08675 2.69582 2.67874 2.88952 2.68204 2.89830 2.09404 2.09185 2.66649 2.07087 2.66813 2.07356 2.68089 2.68031 2.67071 2.07086 2.07065 2.67006 2.07194 2.67145 2.07450 2.67346 2.07147 2.67186 2.07107 2.07050 1.93556 1.96021 1.95859 2.04586 2.17578 2.05979 2.00476 1.91813 1.89772 1.94503 1.90816 1.91415 1.87991 1.92750 1.95079 1.90010 1.90043 1.90121 1.88271 1.96641 1.86445 1.93938 1.89689 1.92848 1.86369 1.91695 1.87806 1.90966 1.94690 1.90501 1.90689 1.91097 1.90330 1.87149 1.91685 1.95507 1.90508 2.13371 2.06622 2.08226 2.13762 2.07176 2.07374 2.00234 1.88497 1.93400 1.89199 1.89765 1.84598 2.11874 2.05637 2.10799 2.12335 2.07343 2.08640 2.11161 2.10300 2.06823 2.08601 2.09701 2.10016 2.08423 2.09639 2.10256 2.10732 2.08336 2.09247 2.11080 2.08457 2.08781 2.09953 2.09069 2.09297 2.09593 2.09242 2.09483 2.08455 2.09978 2.09886 -1.06451 3.13065 1.06114 3.01156 0.92354 -1.14597 1.06223 -1.05637 -3.13435 -3.01295 1.15163 -0.92635 -1.21480 2.98667 0.96011 2.87375 0.79204 -1.23452 -3.11741 -0.04108 2.20872 0.08628 -1.98369 -0.87207 -2.99451 1.21870 -2.21376 1.97170 -0.08895 0.86209 -1.23563 2.98690 0.92877 3.00950 -1.16483 3.01041 -1.19205 0.91682 -1.21519 0.86553 2.97439 -0.91598 1.17345 -2.98973 1.23222 -2.96154 -0.84154 -3.00191 -0.91249 1.20752 2.45140 -0.73844 -1.76901 1.32433 0.27053 -2.91931 -0.06627 3.08829 3.12400 -0.00463 -3.09332 0.06209 0.00148 -3.12629 -1.22686 2.94442 0.93008 1.90175 -0.21016 -2.22450 0.00269 -3.13761 -3.12641 0.01647 -0.71505 2.45522 1.39299 -1.71992 -2.89126 0.27901 0.00373 3.14053 3.13110 -0.01529 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0.00004 0.00008 -0.00003 -0.00003 0.00007 0.00000 0.00009 -0.00005 0.00005 -0.00001 -0.00006 0.00009 0.00004 -0.00013 -0.00010 -0.00002 0.00001 -0.00004 -0.00009 -0.00013 -0.00019 0.00006 0.00005 0.00016 0.00014 0.00006 0.00003 0.00011 0.00008 0.00002 -0.00001 0.00008 0.00005 -0.00007 -0.00005 -0.00005 -0.00003 0.00007 0.00002 0.00010 0.00005 -0.00005 0.00000 -0.00007 -0.00002 2.43709 2.80962 2.80601 2.81123 2.61606 2.77918 2.78831 2.91262 2.08542 2.11320 2.91607 2.11519 2.08933 2.88913 2.09617 2.10491 2.08398 2.09266 2.09138 2.08679 2.69578 2.67874 2.88949 2.68203 2.89829 2.09404 2.09186 2.66644 2.07085 2.66808 2.07353 2.68084 2.68031 2.67069 2.07084 2.07064 2.67004 2.07192 2.67142 2.07447 2.67343 2.07146 2.67183 2.07106 2.07049 1.93562 1.96022 1.95862 2.04573 2.17574 2.05988 2.00472 1.91809 1.89771 1.94514 1.90814 1.91416 1.87986 1.92748 1.95088 1.90008 1.90041 1.90120 1.88270 1.96640 1.86447 1.93935 1.89694 1.92851 1.86363 1.91690 1.87804 1.90966 1.94689 1.90502 1.90695 1.91094 1.90334 1.87142 1.91685 1.95508 1.90514 2.13375 2.06621 2.08223 2.13759 2.07180 2.07372 2.00228 1.88505 1.93397 1.89194 1.89777 1.84591 2.11874 2.05640 2.10796 2.12332 2.07344 2.08643 2.11164 2.10296 2.06825 2.08603 2.09702 2.10013 2.08424 2.09642 2.10252 2.10731 2.08338 2.09247 2.11079 2.08459 2.08780 2.09954 2.09068 2.09296 2.09593 2.09243 2.09482 2.08454 2.09979 2.09886 -1.06456 3.13066 1.06115 3.01142 0.92345 -1.14605 1.06225 -1.05636 -3.13436 -3.01284 1.15173 -0.92627 -1.21458 2.98683 0.96035 2.87386 0.79208 -1.23440 -3.11655 -0.04158 2.20745 0.08505 -1.98499 -0.87207 -2.99447 1.21868 -2.21240 1.97307 -0.08763 0.86208 -1.23565 2.98684 0.92875 3.00942 -1.16482 3.01034 -1.19217 0.91677 -1.21533 0.86534 2.97427 -0.91590 1.17354 -2.98956 1.23237 -2.96137 -0.84129 -3.00180 -0.91235 1.20773 2.45105 -0.73902 -1.76932 1.32379 0.27020 -2.91987 -0.06653 3.08796 3.12397 -0.00472 -3.09307 0.06225 0.00151 -3.12635 -1.22750 2.94382 0.92954 1.90118 -0.21068 -2.22497 0.00284 -3.13758 -3.12634 0.01643 -0.71508 2.45529 1.39299 -1.71983 -2.89131 0.27906 0.00373 3.14048 3.13118 -0.01525 0.00236 -3.13950 -3.14042 0.00091 -3.11169 0.03737 0.00169 -3.13244 3.11084 -0.02704 -0.00268 -3.14056 -0.00561 3.13625 3.14083 -0.00049 -0.00126 3.13984 3.13283 -0.00926 0.00324 3.14102 3.14111 -0.00429 0.00176 -3.13898 -3.13934 0.00310 -0.00274 3.13801 -3.14051 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000009 0.003058 0.000777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.894325e-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 R44 R45 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 4 5 6 7 4 8 9 8 23 24 9 25 26 10 27 28 29 30 31 32 11 13 12 14 15 33 34 16 35 17 36 18 19 17 37 38 20 39 21 40 22 41 22 42 43 1.2896 1.4868 1.4849 1.4876 1.3844 1.4707 1.4755 1.5412 1.1035 1.1183 1.5431 1.1193 1.1056 1.5289 1.1092 1.1139 1.1028 1.1074 1.1067 1.1043 1.4266 1.4175 1.5291 1.4193 1.5337 1.1081 1.107 1.411 1.0959 1.4119 1.0973 1.4187 1.4184 1.4133 1.0958 1.0957 1.4129 1.0964 1.4137 1.0978 1.4147 1.0962 1.4139 1.096 1.0957 -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 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 5 5 6 4 4 8 1 2 2 2 8 8 23 2 2 2 9 9 25 2 2 2 10 10 27 3 3 3 5 5 29 3 3 3 6 6 31 7 7 11 10 10 12 11 11 11 15 15 33 10 10 16 11 11 17 12 12 18 13 13 17 14 14 16 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 7 8 9 9 3 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 11 13 13 12 14 14 15 33 34 33 34 34 16 35 35 17 36 36 18 19 19 17 37 37 16 38 38 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 110.8996 112.3116 112.2189 117.2189 124.6628 118.0172 114.864 109.9007 108.7315 111.4419 109.3298 109.6726 107.7112 110.4377 111.7723 108.8677 108.8864 108.9314 107.8716 112.6671 106.8253 111.1183 108.6837 110.4939 106.7814 109.8331 107.6048 109.4152 111.5492 109.149 109.2565 109.4905 109.0513 107.2283 109.8276 112.0171 109.1532 122.2525 118.3859 119.3047 122.4768 118.7028 118.8163 114.7256 108.0008 110.81 108.4033 108.7273 105.7668 121.395 117.8215 120.7786 121.6592 118.7987 119.542 120.9863 120.4928 118.5011 119.5194 120.1498 120.3302 119.4178 120.1146 120.4676 120.7408 119.3679 119.8898 120.9401 119.4371 119.6224 120.2941 119.7876 119.9183 120.088 119.887 120.0246 119.4356 120.3088 120.2555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 9 4 4 4 9 9 9 4 4 4 8 8 8 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 27 27 28 28 7 7 13 13 7 7 11 11 10 10 10 14 14 14 10 10 12 12 11 11 33 33 34 34 10 10 35 35 11 11 36 36 12 12 19 19 12 12 18 18 13 13 37 37 15 15 39 39 15 15 40 40 18 18 41 41 19 19 42 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 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 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 23 24 8 23 24 9 25 26 9 25 26 10 27 28 10 27 28 1 1 5 29 30 5 29 30 6 31 32 6 31 32 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 11 13 11 13 11 13 12 14 12 14 16 35 16 35 15 33 34 15 33 34 17 36 17 36 18 19 18 19 18 19 17 37 17 37 16 38 16 38 20 39 20 39 21 40 21 40 14 38 14 38 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 -60.992 179.3731 60.799 172.5498 52.915 -65.6592 60.861 -60.5256 -179.5852 -172.6295 65.9838 -53.0758 -69.6028 171.1238 55.0105 164.6539 45.3805 -70.7328 -178.6146 -2.3539 126.5505 4.9434 -113.6572 -49.9659 -171.573 69.8263 -126.839 112.9701 -5.0964 49.3943 -70.7965 171.1369 53.2147 172.4314 -66.7397 172.484 -68.2993 52.5297 -69.6254 49.5913 170.4203 -52.4817 67.2337 -171.2991 70.6008 -169.6839 -48.2166 -171.997 -52.2816 69.1856 140.4551 -42.3092 -101.3571 75.8786 15.5002 -167.2641 -3.797 176.9461 178.9919 -0.265 -177.2344 3.5576 0.0848 -179.1232 -70.2939 168.7029 53.2897 108.9621 -12.0411 -127.4543 0.1542 -179.772 -179.1303 0.9436 -40.9694 140.6739 79.8125 -98.5441 -165.6572 15.9861 0.2139 179.9393 179.3985 -0.876 0.1426 -179.874 -179.9318 0.0516 -178.2844 2.1465 0.1043 -179.4648 178.2345 -1.552 -0.1624 -179.9489 -0.3247 179.692 179.9504 -0.0329 -0.0734 179.9001 179.4934 -0.533 0.1895 179.9696 179.9756 -0.2443 0.0969 -179.8515 -179.8766 0.1749 -0.154 179.7944 -179.9339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.21209999999985 AuxInfo=1/0/N:22,20,21,17,16,18,19,14,13,5,6,8,9,12,7,15,11,10,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.2,22.1/rA:43O1NNN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2;s2;s2;s3s5;s3s6;s7;s10;s11;s10;s11;s12;s13;s14s16;s15;s15;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.801539 0.000000 2.178123 2.873566 0.000000 1.206492 4.097421 1.325730 0.000000 4.455588 1.500274 2.482656 3.492772 0.000000 3.913590 1.502284 2.488551 3.559759 2.460894 0.000000 6.078572 1.503321 4.293904 5.431256 2.474769 2.462644 0.000000 3.531243 2.480537 1.490452 2.427579 1.540548 2.924643 3.827113 0.000000 2.792013 2.481585 1.491963 2.515693 2.919846 1.540344 3.819222 2.505832 0.000000 7.181489 2.472967 5.200088 6.366338 2.986418 3.797679 1.511393 4.339936 4.945339 0.000000 8.052498 3.622837 6.145583 7.185602 3.729084 4.904936 2.559011 5.168535 6.087717 1.408067 0.000000 8.073733 4.151140 6.423408 7.285042 4.083820 5.166005 3.023873 5.598369 6.443374 2.554319 1.507826 0.000000 7.628775 2.964984 5.522754 6.780309 3.569708 4.321231 2.502370 4.586377 5.207230 1.404970 2.429099 3.830666 0.000000 9.194294 4.762426 7.196458 8.247575 4.759561 6.145035 3.834106 6.056854 7.217676 2.427806 1.405153 2.502686 2.786232 0.000000 7.182236 4.025691 5.697159 6.356883 3.479543 4.930998 3.356530 4.874421 6.012749 3.230322 2.507712 1.506902 4.500074 3.474406 0.000000 8.822053 4.285216 6.671359 7.894215 4.635871 5.689303 3.798413 5.568930 6.492049 2.434861 2.811710 4.318755 1.395028 2.418252 5.098506 0.000000 9.542597 5.033231 7.429879 8.567476 5.145120 6.476535 4.319214 6.235526 7.395104 2.808967 2.435019 3.797739 2.416231 1.395449 4.678574 1.398440 0.000000 7.261285 4.430129 5.704692 6.285690 3.486680 5.493625 4.111077 4.633658 6.307847 3.714764 2.995774 2.525424 4.711481 3.562845 1.404064 5.088246 4.596459 0.000000 6.629714 4.246094 5.510429 5.973634 3.735979 4.738027 3.713572 5.016393 5.809585 4.109874 3.670845 2.522438 5.451606 4.794936 1.403165 6.257846 5.981768 2.425595 0.000000 6.798735 4.975855 5.521714 5.820375 3.741912 5.836425 4.993173 4.532850 6.397079 4.846674 4.329297 3.808423 5.784130 4.911986 2.426778 6.228094 5.841312 1.396427 2.796882 0.000000 6.120020 4.812961 5.320154 5.481302 3.973977 5.133138 4.672542 4.921397 5.906926 5.155492 4.820661 3.807389 6.400313 5.865804 2.426699 7.213358 6.981860 2.795972 1.398095 2.419063 0.000000 6.208533 5.150594 5.323723 5.395130 3.976697 5.669474 5.235778 4.679745 6.201022 5.468244 5.089774 4.312631 6.546519 5.917831 2.805747 7.203011 6.925514 2.423951 2.424739 1.399061 1.397848 0.000000 5.460721 2.129979 3.441460 4.414242 1.114319 3.418764 2.678395 2.178240 3.921423 2.573089 3.108270 3.679779 3.043979 3.914393 3.174832 3.866043 4.241985 2.898702 3.831733 3.357934 4.187517 3.980093 0.000000 4.390588 2.192612 2.814512 3.506058 1.113456 2.772443 2.782559 2.191678 3.366552 3.440345 3.879375 3.805516 4.331279 5.016506 2.894854 5.370765 5.662706 3.027153 2.834124 3.093732 2.904666 3.033988 1.784791 0.000000 3.799325 2.192108 2.817160 3.574566 2.769767 1.111811 2.770560 3.370670 2.185033 4.205585 5.084212 5.013481 5.006029 6.421517 4.622608 6.356631 6.965698 5.322972 4.131531 5.559534 4.434992 5.154919 3.779846 2.617370 0.000000 4.683291 2.131197 3.440894 4.498764 3.416958 1.111824 2.665007 3.918377 2.172486 4.018025 5.218273 5.558408 4.415482 6.437170 5.586751 5.805793 6.686585 6.288240 5.423656 6.776436 5.984917 6.637595 4.243540 3.783524 1.789707 0.000000 6.512915 2.127138 4.846774 6.017161 3.424366 2.629706 1.116254 4.605772 4.040284 2.142604 3.242677 3.742988 2.795126 4.418172 4.310641 4.103874 4.764928 5.174805 4.566814 6.089478 5.583879 6.269105 3.708085 3.775755 3.022726 2.342589 0.000000 6.108776 2.185536 4.565167 5.524125 2.762412 2.773314 1.111994 4.205407 4.210533 2.181237 2.679865 2.535975 3.440800 4.079034 2.717378 4.612943 4.866122 3.745620 2.787708 4.577936 3.836493 4.617542 3.057305 2.605776 2.618197 3.083371 1.782849 0.000000 3.726383 3.452372 2.147278 2.521909 2.191535 3.920150 4.655202 1.112451 3.459905 5.017457 5.622436 5.933993 5.316518 6.409340 4.993769 6.142296 6.646709 4.491881 5.125883 4.093296 4.777439 4.248839 2.544585 2.496016 4.177421 4.964010 5.541088 4.892660 0.000000 4.168045 2.760718 2.122851 3.134811 2.192646 3.363519 4.129274 1.114907 2.805941 4.427580 5.383310 6.079639 4.321102 6.105974 5.549111 5.197463 6.030701 5.237163 5.884131 5.275492 5.915834 5.620614 2.492090 3.114400 4.074327 4.166341 4.793945 4.748247 1.797051 0.000000 3.520535 2.773616 2.127816 3.206748 3.374770 2.191860 4.132112 2.817477 1.113033 5.066928 6.330397 6.918599 5.023621 7.332534 6.635253 6.241593 7.299347 6.851452 6.618303 7.036067 6.809212 7.013811 4.190339 4.083597 3.107039 2.476700 4.229572 4.761810 3.826360 2.659735 0.000000 2.410894 3.455565 2.138842 2.649600 3.909336 2.194082 4.646855 3.453299 1.113762 5.900677 7.021796 7.250776 6.223310 8.212097 6.785446 7.539260 8.441068 7.168502 6.391397 7.172048 6.396700 6.795406 4.961468 4.162220 2.484711 2.552044 4.733634 4.899826 4.273702 3.814026 1.795739 0.000000 9.113629 5.249789 7.485732 8.306896 5.116985 6.278331 4.098976 6.602005 7.552706 3.455291 2.166349 1.113971 4.587617 2.589293 2.137847 4.800345 3.979487 2.911516 3.133941 4.191710 4.349854 4.778834 4.609194 4.804804 6.096856 6.646989 4.737417 3.614642 6.848856 7.065022 8.019621 8.358743 0.000000 8.070162 4.176104 6.549647 7.418137 4.410449 4.945044 2.863009 5.947523 6.359571 2.808967 2.152320 1.111252 4.145642 3.275602 2.171802 4.822839 4.472792 3.446643 2.625100 4.595748 4.019255 4.826768 4.250640 4.082556 4.689894 5.176754 3.327142 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AuxInfo=1/0/N:22,20,21,17,16,18,19,14,13,5,6,8,9,12,7,15,11,10,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.2,22.1/rA:43O1NNN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2;s2;s2;s3s5;s3s6;s7;s10;s11;s10;s11;s12;s13;s14s16;s15;s15;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854886 0.000000 2.254141 2.834725 0.000000 1.289613 4.141552 1.384436 0.000000 4.559323 1.486808 2.465019 3.555799 0.000000 3.965959 1.484865 2.465262 3.621442 2.447558 0.000000 6.181379 1.487599 4.270038 5.514282 2.470408 2.467456 0.000000 3.591059 2.479110 1.470677 2.437643 1.541223 2.920963 3.819164 0.000000 2.766641 2.487174 1.475512 2.533260 2.930433 1.543068 3.824311 2.525606 0.000000 7.325437 2.510655 5.218187 6.494305 3.083156 3.818470 1.528880 4.399136 4.966429 0.000000 8.436505 3.754106 6.371393 7.559447 4.035555 5.013475 2.588515 5.452898 6.240333 1.426567 0.000000 8.675642 4.337557 6.817853 7.869708 4.504241 5.355930 3.064698 6.029850 6.714017 2.591465 1.529068 0.000000 7.556488 2.934986 5.357443 6.690685 3.518041 4.267033 2.531303 4.461789 5.101227 1.417528 2.454389 3.877175 0.000000 9.570129 4.892208 7.416715 8.616636 5.072410 6.242731 3.871233 6.351438 7.355507 2.448310 1.419276 2.538592 2.802031 0.000000 8.028426 4.322331 6.318418 7.173919 4.040220 5.259948 3.413417 5.509145 6.487075 3.298780 2.579177 1.533714 4.585959 3.572408 0.000000 8.808827 4.308586 6.574383 7.871071 4.680923 5.669456 3.845438 5.534191 6.426885 2.466652 2.851103 4.379211 1.411043 2.439479 5.210361 0.000000 9.748088 5.128726 7.517869 8.766978 5.354359 6.529057 4.372809 6.400166 7.448918 2.845905 2.472123 3.854041 2.439991 1.411912 4.795394 1.413279 0.000000 8.027874 4.621533 6.251912 7.016490 3.925667 5.720712 4.054015 5.208970 6.710165 3.696650 3.047710 2.570071 4.711815 3.694075 1.418666 5.155046 4.720754 0.000000 7.810728 4.736086 6.421778 7.107744 4.474280 5.314370 3.932385 5.874914 6.557540 4.296540 3.797152 2.563531 5.658679 4.913822 1.418357 6.458739 6.145307 2.438170 0.000000 7.825452 5.268825 6.301433 6.803672 4.273839 6.193779 4.994678 5.310874 6.995950 4.888223 4.421738 3.870846 5.846934 5.071922 2.461341 6.351761 6.009382 1.412933 2.817883 0.000000 7.604050 5.372217 6.472474 6.899912 4.786037 5.822261 4.898777 5.968761 6.851648 5.359293 4.971015 3.868674 6.637043 6.021841 2.464143 7.452458 7.186279 2.822346 1.413671 2.442665 0.000000 7.610459 5.617704 6.413025 6.743606 4.695157 6.244193 5.365414 5.698421 7.066325 5.611840 5.228363 4.385126 6.722206 6.092272 2.851741 7.410420 7.133134 2.452454 2.449821 1.414737 1.413887 0.000000 5.551030 2.117124 3.411909 4.455900 1.103545 3.396597 2.653346 2.172357 3.925521 2.674346 3.443124 4.090007 3.007353 4.278532 3.680043 3.948947 4.504298 3.310110 4.428445 3.806642 4.814881 4.543107 0.000000 4.524718 2.162574 2.801535 3.590281 1.118273 2.735121 2.801776 2.187767 3.350499 3.597786 4.285094 4.366358 4.344630 5.438180 3.591536 5.489970 5.963459 3.542648 3.728891 3.651142 3.835219 3.798973 1.794212 0.000000 3.892984 2.165809 2.797635 3.652141 2.737888 1.119339 2.806440 3.344225 2.179944 4.275759 5.257793 5.280181 4.999905 6.591072 4.976334 6.391947 7.083486 5.533826 4.744902 5.855244 5.117204 5.665454 3.738982 2.548155 0.000000 4.699148 2.118730 3.411910 4.545290 3.400041 1.105620 2.653990 3.916037 2.170358 3.991552 5.210856 5.590785 4.372640 6.417133 5.757370 5.767065 6.662628 6.391549 5.817141 7.012745 6.494840 7.063794 4.219910 3.738986 1.798581 0.000000 6.517582 2.097280 4.769205 6.031903 3.396598 2.565983 1.109227 4.575675 3.986102 2.157402 3.171376 3.610404 2.926416 4.379118 4.218162 4.217531 4.810449 5.038456 4.601686 6.018050 5.659068 6.293316 3.694482 3.735391 2.973989 2.267257 0.000000 6.298117 2.155864 4.576407 5.658229 2.711391 2.833938 1.113895 4.177713 4.265090 2.184195 2.702105 2.580880 3.450326 4.111313 2.646916 4.643446 4.908464 3.511934 2.899865 4.361760 3.887806 4.524102 2.944935 2.577844 2.719310 3.143063 1.784549 0.000000 3.728490 3.444363 2.088085 2.446050 2.200019 3.877373 4.656434 1.102793 3.427405 5.134332 6.013153 6.481960 5.250425 6.845872 5.740691 6.194476 6.938456 5.220130 6.059064 5.049818 5.916464 5.420839 2.586480 2.481075 4.092302 4.925928 5.510918 4.849609 0.000000 4.202519 2.775718 2.114705 3.122387 2.172884 3.390179 4.101039 1.107401 2.873969 4.420297 5.564923 6.392630 4.127144 6.285248 6.069631 5.071468 6.089274 5.714836 6.624389 5.966464 6.846197 6.537036 2.450537 3.094884 4.076587 4.204446 4.780371 4.695574 1.802224 0.000000 3.433135 2.799560 2.113779 3.194837 3.411856 2.182758 4.123775 2.876674 1.106733 5.057618 6.430195 7.121537 4.893922 7.412235 7.069312 6.140289 7.303977 7.250629 7.308991 7.656006 7.713538 7.881460 4.229668 4.092238 3.094700 2.455788 4.175906 4.796935 3.854601 2.788259 0.000000 2.282315 3.453741 2.088467 2.593157 3.881553 2.208624 4.663283 3.423617 1.104263 5.927955 7.165971 7.508224 6.139727 8.342069 7.228710 7.486250 8.494089 7.530597 7.115740 7.721875 7.319258 7.621154 4.930563 4.090630 2.470677 2.596829 4.696218 4.971062 4.163909 3.854331 1.801721 0.000000 9.762999 5.418679 7.896846 8.934412 5.541890 6.457963 4.129577 7.049108 7.816219 3.464526 2.147838 1.108118 4.597394 2.573860 2.157151 4.814205 3.982861 2.994154 3.123801 4.272973 4.366653 4.835436 5.027792 5.395472 6.375122 6.654996 4.593571 3.677907 7.446108 7.373032 8.198300 8.615653 0.000000 8.600804 4.328130 6.876097 7.936302 4.769685 5.099489 2.927820 6.304197 6.568983 2.873574 2.183133 1.106957 4.221411 3.312934 2.160511 4.905197 4.540039 3.451160 2.633503 4.615174 4.041471 4.855957 4.589537 4.579680 4.943352 5.169929 3.178163 2.331038 6.861609 6.719774 7.010720 7.258040 1.766322 0.000000 6.896597 2.598282 4.739055 6.100553 3.353314 3.764405 2.683229 3.999694 4.371998 2.158771 3.435145 4.746969 1.095855 3.897631 5.323139 2.185062 3.440004 5.442470 6.253058 6.442307 7.143517 7.230633 3.089750 4.327384 4.670495 3.821805 2.929201 3.747948 4.905708 3.518826 3.994855 5.408984 5.565179 4.962545 0.000000 10.457825 5.848598 8.341809 9.490461 5.935992 7.167406 4.755661 7.254211 8.328981 3.439384 2.172284 2.711453 3.899310 1.097281 3.714340 3.432837 2.173773 3.817654 5.032853 5.166293 6.122273 6.183052 5.119926 6.167548 7.411532 7.354160 5.253500 4.809205 7.662085 7.251756 8.446952 9.292394 2.283177 3.544145 4.994884 0.000000 9.179155 4.954355 6.961422 8.247201 5.323761 6.251056 4.709156 5.934939 6.814342 3.456098 3.946928 5.475032 2.178352 3.436599 6.272555 1.095850 2.182296 6.127420 7.517527 7.256579 8.466909 8.355967 4.617198 6.239769 7.083243 6.312029 5.003186 5.596886 6.593757 5.287608 6.365890 7.877315 5.886894 5.982661 2.522271 4.343093 0.000000 10.740239 6.192910 8.496079 9.726823 6.355957 7.601275 5.468383 7.325585 8.469709 3.941605 3.460298 4.717141 3.437505 2.178666 5.650331 2.183673 1.095740 5.466762 7.032082 6.715561 8.044942 7.912960 5.449211 6.971757 8.172546 7.726370 5.880104 5.986050 7.804620 6.944846 8.272801 9.528071 4.647163 5.442996 4.354252 2.502716 2.522260 0.000000 8.437877 4.763261 6.496041 7.351793 4.091339 6.041852 4.214929 5.296138 6.963365 3.477893 2.756537 2.769703 4.240505 3.028374 2.177246 4.427263 3.896223 1.096422 3.432525 2.177735 3.918746 3.444243 3.233616 3.994691 6.048575 6.676187 5.203584 3.940862 5.333661 5.598981 7.354051 7.882107 3.061320 3.808910 5.055237 3.162706 5.343289 4.545333 0.000000 8.076359 4.968861 6.794101 7.515386 5.002877 5.350678 4.013150 6.426551 6.709537 4.548497 4.093879 2.760610 5.961255 5.280327 2.178836 6.827786 6.540156 3.434328 1.097779 3.915652 2.176634 3.441666 5.092828 4.294453 4.716624 5.674507 4.433640 2.932240 6.737972 7.172841 7.466047 7.173269 3.282281 2.379989 6.521311 5.398827 7.899075 7.451043 4.341296 0.000000 8.102148 5.840122 6.588451 6.996724 4.675953 6.825214 5.736025 5.480604 7.452769 5.500991 5.079183 4.745153 6.266607 5.529397 3.450861 6.636215 6.300380 2.176430 3.914047 1.096175 3.437266 2.179461 4.095277 4.171206 6.569378 7.708652 6.806648 5.237325 5.043061 6.054065 8.056893 8.211225 5.081328 5.581324 6.832389 5.608348 7.441603 6.900747 2.503898 5.011820 0.000000 7.715134 6.002233 6.874160 7.159740 5.485498 6.212791 5.583957 6.573012 7.206991 6.230429 5.912268 4.740531 7.535315 7.021556 3.453344 8.428236 8.203449 3.918293 2.177990 3.437922 1.095964 2.179664 5.675396 4.452775 5.358402 6.850475 6.231633 4.521823 6.504759 7.527636 8.150588 7.523267 5.220259 4.722072 7.974053 7.116135 9.444203 9.083186 5.014691 2.502399 4.345946 0.000000 7.726933 6.388644 6.774311 6.890214 5.343415 6.902703 6.299653 6.131159 7.566428 6.612647 6.293115 5.480767 7.666874 7.127020 3.947403 8.360328 8.118703 3.446118 3.443978 2.183227 2.181892 1.095664 5.260956 4.396973 6.262948 7.787132 7.231882 5.473274 5.684907 7.021282 8.430976 8.038731 5.908113 5.930600 8.111103 7.207187 9.265059 8.872683 4.349920 4.347365 2.514414 2.514337 0.000000 0.3456537 0.1982027 0.1458539 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= 257 257 257 257 257 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 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= 13530 LenP2D= 42998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.69D-04 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= 252 254 254 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -936.310288515219 -936.272653561793 0.037634953426 -936.469818992645 -0.197165430852 -936.381844255270 0.087974737375 -936.621118222998 -0.239273967728 -936.648070332652 -0.026952109654 -936.649833837475 -0.001763504823 -936.650152732874 -0.000318895400 -936.650189322687 -0.000036589813 -936.650195865063 -0.000006542376 -936.650040081022 0.000155784041 -936.650044455748 -0.000004374726 -936.650043215468 0.000001240280 -936.650044753291 -0.000001537823 -936.650044760976 -0.000000007685 -936.650044762691 -0.000000001715 -936.650044763138 -0.000000000447 -936.650044763172 -0.000000000035 -936.650044763159 0.000000000014 -936.650044763 19 9.327930297533e+02 -5.758035249862e+03 2.099183676008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. 1.57671752e+00 9.03977651e-01 -3.45493927e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.086156858 -0.022140637 -0.069910636 0.001176124 -0.011533420 -0.011879483 0.032792906 0.043440270 -0.009492282 0.063688186 -0.016747109 0.082301316 0.001264336 0.008831824 0.005906250 0.000980618 0.010818913 0.005603632 -0.006930084 0.005690243 -0.002339963 -0.004271888 -0.002042846 0.005046274 -0.010315339 0.000982235 -0.005123973 -0.003817347 -0.002083156 -0.004388818 0.009469054 -0.001229050 -0.002942319 0.009868679 0.000758079 -0.013110326 -0.007704078 0.003211517 -0.001182530 0.004199979 -0.000763235 0.001381843 0.002849948 0.001524326 -0.007347178 -0.002136427 0.008720104 0.004917001 0.008262699 0.005136400 0.006889277 0.003968375 0.003275438 0.002742312 -0.000131881 -0.001299864 -0.002215632 0.001178314 -0.001159272 0.010778434 -0.005143837 -0.008702592 -0.006901704 -0.005062020 -0.008733295 0.004622255 -0.006128313 -0.000845684 -0.003026181 -0.002793970 0.000502776 -0.002232558 0.001768803 -0.003831739 0.000700249 0.000439005 -0.001636771 0.002742626 -0.002115624 -0.002995222 0.003621682 -0.001952782 -0.000817868 0.001559946 -0.004986921 0.000928975 -0.006874419 0.002054752 -0.003061548 -0.003963523 0.003131020 -0.003562991 -0.000952026 0.003946178 -0.001985587 0.005743953 -0.002839669 0.003652500 0.002378563 -0.000998562 -0.003707463 0.002632632 -0.002486418 -0.000114613 -0.000798187 0.004535109 -0.002788371 -0.000661080 -0.000787700 0.004672133 0.002337451 0.003715894 0.002345065 0.002806520 0.001707620 0.003306466 0.002174914 0.000299905 0.001731157 -0.006095624 0.000188266 -0.000684353 0.004698654 -0.002348046 -0.003169240 -0.002233768 -0.002378006 -0.003892494 0.002086425 0.086156858 0.015142886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -936.669582455687 -936.669593968613 -0.000011512926 -936.669593042550 0.000000926063 -936.669594057138 -0.000001014588 -936.669594069040 -0.000000011903 -936.669594074584 -0.000000005543 -936.669594074919 -0.000000000336 -936.669594074965 -0.000000000045 -936.669594074995 -0.000000000030 -936.669594075 9 9.319685838691e+02 -5.657173806885e+03 2.049224323179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.763337 -14.099267 -14.059984 -14.005276 -9.942865 -9.940081 -9.937006 -9.932362 -9.929124 -9.922785 -9.920931 -9.917465 -9.913344 -9.912020 -9.911504 -9.910477 -9.910439 -9.909458 -9.908306 -9.908097 -9.907534 -9.903352 -1.026273 -0.885068 -0.845789 -0.789905 -0.777806 -0.720951 -0.717234 -0.707540 -0.679795 -0.679194 -0.675469 -0.628145 -0.612526 -0.604738 -0.567101 -0.551511 -0.544169 -0.535410 -0.515993 -0.499099 -0.467303 -0.458304 -0.450814 -0.441618 -0.434233 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29.117749 22.049812 22.045370 22.049091 15.957063 15.956975 15.957780 15.956598 15.957208 15.955861 15.955076 15.954063 15.955577 15.955857 15.955709 15.955746 15.955431 15.955656 15.955673 15.954711 15.954488 15.953967 2.432893 1.958043 1.937133 1.469854 1.498198 1.493705 1.514064 1.625260 1.669730 1.767517 1.637746 1.663324 1.618581 1.501410 1.639097 1.436041 1.473564 1.429528 1.452150 1.361153 1.013261 1.302314 1.493954 1.345324 1.144625 1.210674 1.380612 1.443973 1.455994 1.423065 1.285919 1.341483 1.198486 1.253642 1.242860 1.288094 1.218041 1.345663 1.274718 1.458407 1.337136 1.195562 1.449480 1.147407 1.222010 1.330353 1.422631 1.840720 1.414943 1.504937 1.130197 1.178440 1.177624 2.002333 1.273290 1.687104 2.504568 2.472220 1.327609 1.425284 1.406012 1.433744 1.613845 1.290918 1.372988 1.468908 1.390827 1.261102 1.263900 1.352288 1.407849 1.851306 1.282760 1.383412 1.296665 1.207047 1.140839 1.291283 1.177906 1.310866 1.484315 1.218401 1.263899 1.281956 1.326222 1.452170 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2.643537 2.605984 3.034597 2.779857 2.625782 2.661007 2.841437 3.117378 3.079574 2.738721 2.811574 2.818007 2.862676 2.973521 3.466167 2.997528 2.957632 2.945339 2.951527 3.909581 4.842601 57.409204 57.406444 57.407592 57.412409 57.409347 57.406868 57.412872 57.401665 57.380815 57.399706 57.401575 57.390936 57.391706 57.396042 57.384912 57.402338 57.381336 57.386956 80.095473 80.057328 80.072033 105.849728 9.319685838691D+02 PT7213.800S 2017-11-22T00:43:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.257910 -0.098990 -0.049103 0.033585 -0.320777 -0.339860 -0.552052 -0.405389 -0.430425 0.311652 0.348144 -0.817620 -0.365771 -0.434743 0.553665 -0.255735 -0.250686 -0.396490 -0.476167 -0.234773 -0.232926 -0.254050 0.243661 0.235484 0.201102 0.216148 0.220955 0.228978 0.238607 0.217697 0.231713 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6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13272 0.85896 0.98589 0.93091 0.99817 1.18480 1.11871 0.29135 0.43832 0.35224 1.15942 0.83085 0.83127 0.76160 0.90010 1.16691 0.93635 0.08103 0.34844 0.08891 1.15942 0.83085 0.85022 0.66073 0.98576 1.02637 1.00102 0.15122 0.21458 0.17308 1.16051 0.82962 0.96177 0.84564 0.81892 0.85354 1.01158 0.06645 0.20899 0.19595 1.17431 0.81418 0.73079 0.63858 0.91346 0.88453 0.84257 0.07707 0.16202 0.08962 1.17432 0.81421 0.73203 0.62907 0.81932 0.94134 0.87315 0.01801 0.21946 0.11735 1.17429 0.81406 0.72470 0.72371 0.81798 0.94416 0.88643 0.05604 0.23123 0.15176 1.17429 0.81419 0.73436 0.63894 0.80010 0.97122 0.87688 0.04951 0.21712 0.12013 1.17426 0.81422 0.73128 0.64148 0.93605 0.90509 0.81294 0.12109 0.17665 0.09925 1.17438 0.81380 0.75092 0.45345 0.89876 0.87299 0.81201 -0.14306 -0.04875 0.12622 1.17440 0.81387 0.75138 0.43573 0.90966 0.85893 0.80844 -0.19045 0.00047 0.11124 1.17421 0.81408 0.71650 0.75589 0.92388 0.86121 0.90937 0.27484 0.09949 0.22912 1.17438 0.81397 0.75150 0.56126 0.94320 0.86704 0.80565 0.17727 0.10179 0.17166 1.17440 0.81402 0.75245 0.54901 0.92303 0.87757 0.81175 0.20015 0.11729 0.20047 1.17443 0.81398 0.75697 0.39088 0.77609 0.87701 0.91579 0.15236 -0.07763 -0.28438 1.17441 0.81414 0.75316 0.54140 0.90765 0.88606 0.81333 -0.02347 0.17596 0.20781 1.17441 0.81414 0.75425 0.53477 0.91999 0.87368 0.81149 0.06127 0.10068 0.20412 1.17438 0.81401 0.75043 0.56656 0.78397 0.91113 0.91997 0.23295 0.13083 0.11202 1.17439 0.81405 0.75060 0.55573 0.78691 0.89455 0.93131 0.23020 0.09261 0.21600 1.17442 0.81413 0.75537 0.52750 0.77342 0.89053 0.93863 0.20761 -0.00169 0.14707 1.17442 0.81414 0.75511 0.52705 0.77710 0.90384 0.92140 0.22927 0.11997 0.00310 1.17442 0.81416 0.75456 0.53983 0.78110 0.90813 0.91344 0.22435 0.13670 0.00402 0.51354 0.24812 0.50900 0.27498 0.50985 0.29403 0.51432 0.26757 0.51254 0.26487 0.51442 0.25421 0.50841 0.25127 0.51071 0.26393 0.50961 0.25487 0.50273 0.23865 0.51081 0.25180 0.51257 0.26218 0.51260 0.22073 0.51686 0.24626 0.51607 0.25610 0.51602 0.25544 0.51519 0.23711 0.51649 0.24984 0.51602 0.25641 0.51598 0.25632 0.51559 0.25274 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.292071 -0.104878 -0.053240 0.047044 -0.327126 -0.338267 -0.524352 -0.396745 -0.412322 0.289286 0.326331 -0.758603 -0.367709 -0.420130 0.504472 -0.250442 -0.248807 -0.396242 -0.446343 -0.226984 -0.225411 -0.250713 0.238342 0.216022 0.196116 0.218105 0.222590 0.231375 0.240323 0.225362 0.235524 0.258621 0.237393 0.225246 0.266666 0.236882 0.227830 0.228543 0.247709 0.233675 0.227570 0.227694 0.231667 0.00000 1.79588483e+00 6.77500254e-01 -3.91617829e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5647 1.7220 -0.9954 4.9792 -162.2955 -126.8775 -121.1093 -10.9171 5.9708 3.3425 -25.5348 9.8833 15.6515 -10.9171 5.9708 3.3425 252.7290 -15.7210 4.6255 -0.7974 96.2744 -15.8853 1.3376 -8.0950 19.9425 5.5497 -7200.1748 -3162.3845 -878.6412 -389.0741 214.8900 -54.4177 48.7529 68.4668 -43.7955 -1651.9950 -1110.5026 -664.7403 51.9968 82.3239 -56.6319 0 -936.6695941 4.385E-9 1.461E-5 -18.9844623,7.3479842,11.6364781,-8.116616,4.4391158,2.4850346 C01 [X(C18H21N3O1)] 1.7958848 0.6775003 -0.3916178 @ 0.000014195 0.000009308 -0.000012654 -0.000020816 -0.000008715 0.000009725 -0.000074936 -0.000026524 -0.000001696 0.000069917 0.000041289 -0.000007017 0.000014799 -0.000001503 -0.000045474 0.000032007 -0.000015394 -0.000006743 0.000023520 0.000000514 0.000004342 -0.000021085 -0.000009050 0.000033733 -0.000016502 0.000013643 0.000026674 -0.000000076 -0.000016754 0.000012236 -0.000011492 0.000005925 0.000015963 -0.000013455 0.000005238 0.000012635 0.000004584 0.000001871 0.000010405 0.000013430 0.000005485 -0.000006496 -0.000004790 0.000002958 0.000032534 0.000000772 -0.000007937 -0.000000490 -0.000002306 -0.000009867 0.000005666 -0.000001320 0.000004164 -0.000011741 0.000004137 -0.000007874 -0.000016173 -0.000004335 -0.000010667 -0.000015765 0.000002135 0.000010295 -0.000006178 -0.000000748 0.000002727 -0.000001059 0.000005650 -0.000004071 0.000004518 0.000004360 0.000003573 0.000008853 -0.000008071 0.000017473 -0.000001353 -0.000000264 0.000006426 -0.000001919 0.000002410 0.000004399 -0.000010684 -0.000004709 0.000017112 -0.000002703 -0.000004035 -0.000004644 -0.000002361 -0.000000838 -0.000006987 -0.000005008 0.000003383 -0.000005349 -0.000005610 -0.000011287 -0.000000336 -0.000002921 0.000001770 -0.000006911 -0.000010945 0.000003586 0.000011019 -0.000007820 0.000006214 -0.000001625 0.000006410 -0.000008367 0.000000717 0.000005124 0.000005081 -0.000005299 0.000007636 -0.000004038 -0.000002603 0.000008669 0.000002817 -0.000011881 -0.000003176 0.000000839 0.000001070 0.000005034 -0.000000695 -0.000005599 -0.000007921 -0.000000188 0.000003194 -0.000006095 -0.000001252 0.000001187 -0.000010153 274.21209999999985 AuxInfo=1/0/N:22,20,21,17,16,18,19,14,13,5,6,8,9,12,7,15,11,10,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.2,22.1/rA:43O1NNN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2;s2;s2;s3s5;s3s6;s7;s10;s11;s10;s11;s12;s13;s14s16;s15;s15;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000216758 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:22,20,21,17,16,18,19,14,13,5,6,8,9,12,7,15,11,10,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.2,22.1/rA:43O1NNN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2;s2;s2;s3s5;s3s6;s7;s10;s11;s10;s11;s12;s13;s14s16;s15;s15;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16156.inp" -scrdir="/scratch/" chk=000216758-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 000216758 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000322 0.000057 0.080575 0.026382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.168427e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1739.3113452753 262 612 262 79 79 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 0 274.21209999999985 AuxInfo=1/0/N:22,20,21,17,16,18,19,14,13,5,6,8,9,12,7,15,11,10,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.2,22.1/rA:43O1NNN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2;s2;s2;s3s5;s3s6;s7;s10;s11;s10;s11;s12;s13;s14s16;s15;s15;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854886 0.000000 2.254142 2.834725 0.000000 1.289613 4.141552 1.384436 0.000000 4.559323 1.486808 2.465019 3.555799 0.000000 3.965959 1.484865 2.465262 3.621442 2.447558 0.000000 6.181379 1.487599 4.270038 5.514282 2.470408 2.467456 0.000000 3.591059 2.479109 1.470676 2.437643 1.541223 2.920962 3.819164 0.000000 2.766641 2.487174 1.475512 2.533260 2.930433 1.543068 3.824311 2.525606 0.000000 7.325437 2.510655 5.218187 6.494304 3.083156 3.818470 1.528879 4.399136 4.966429 0.000000 8.436504 3.754106 6.371392 7.559447 4.035555 5.013475 2.588514 5.452898 6.240333 1.426566 0.000000 8.675642 4.337557 6.817853 7.869708 4.504241 5.355930 3.064697 6.029850 6.714017 2.591465 1.529068 0.000000 7.556488 2.934986 5.357443 6.690685 3.518041 4.267033 2.531303 4.461789 5.101227 1.417528 2.454388 3.877174 0.000000 9.570129 4.892208 7.416715 8.616635 5.072409 6.242731 3.871232 6.351438 7.355507 2.448309 1.419276 2.538592 2.802031 0.000000 8.028425 4.322331 6.318418 7.173919 4.040220 5.259948 3.413417 5.509144 6.487075 3.298780 2.579177 1.533713 4.585958 3.572408 0.000000 8.808827 4.308585 6.574383 7.871071 4.680922 5.669456 3.845437 5.534191 6.426885 2.466652 2.851103 4.379211 1.411043 2.439479 5.210361 0.000000 9.748088 5.128727 7.517869 8.766978 5.354358 6.529057 4.372809 6.400166 7.448918 2.845905 2.472123 3.854042 2.439991 1.411913 4.795395 1.413278 0.000000 8.027874 4.621533 6.251912 7.016490 3.925667 5.720712 4.054015 5.208970 6.710165 3.696649 3.047710 2.570071 4.711815 3.694074 1.418667 5.155045 4.720754 0.000000 7.810728 4.736085 6.421777 7.107743 4.474280 5.314369 3.932385 5.874914 6.557540 4.296539 3.797152 2.563531 5.658678 4.913822 1.418356 6.458738 6.145308 2.438170 0.000000 7.825451 5.268825 6.301432 6.803671 4.273839 6.193778 4.994677 5.310873 6.995950 4.888223 4.421738 3.870846 5.846934 5.071922 2.461341 6.351762 6.009383 1.412934 2.817884 0.000000 7.604049 5.372217 6.472474 6.899912 4.786037 5.822261 4.898776 5.968760 6.851648 5.359292 4.971015 3.868673 6.637043 6.021840 2.464143 7.452458 7.186279 2.822347 1.413671 2.442665 0.000000 7.610459 5.617704 6.413025 6.743606 4.695157 6.244193 5.365414 5.698421 7.066325 5.611840 5.228363 4.385126 6.722206 6.092271 2.851741 7.410420 7.133134 2.452455 2.449822 1.414736 1.413887 0.000000 5.551030 2.117124 3.411908 4.455900 1.103544 3.396596 2.653345 2.172357 3.925521 2.674346 3.443124 4.090007 3.007353 4.278532 3.680043 3.948947 4.504298 3.310110 4.428444 3.806641 4.814880 4.543106 0.000000 4.524718 2.162574 2.801535 3.590281 1.118274 2.735121 2.801776 2.187767 3.350499 3.597786 4.285093 4.366358 4.344631 5.438179 3.591535 5.489969 5.963460 3.542649 3.728890 3.651142 3.835218 3.798973 1.794212 0.000000 3.892983 2.165810 2.797635 3.652141 2.737889 1.119340 2.806441 3.344224 2.179944 4.275759 5.257793 5.280181 4.999906 6.591073 4.976335 6.391948 7.083487 5.533827 4.744902 5.855244 5.117203 5.665454 3.738983 2.548155 0.000000 4.699148 2.118730 3.411910 4.545290 3.400041 1.105619 2.653991 3.916036 2.170358 3.991552 5.210856 5.590785 4.372640 6.417133 5.757369 5.767064 6.662628 6.391549 5.817140 7.012745 6.494839 7.063793 4.219910 3.738985 1.798581 0.000000 6.517582 2.097280 4.769205 6.031903 3.396597 2.565983 1.109227 4.575675 3.986102 2.157403 3.171376 3.610403 2.926416 4.379118 4.218161 4.217531 4.810449 5.038456 4.601685 6.018050 5.659067 6.293316 3.694482 3.735390 2.973990 2.267257 0.000000 6.298117 2.155864 4.576407 5.658229 2.711391 2.833939 1.113895 4.177712 4.265090 2.184194 2.702105 2.580879 3.450325 4.111312 2.646915 4.643445 4.908464 3.511934 2.899865 4.361760 3.887805 4.524102 2.944934 2.577844 2.719311 3.143063 1.784548 0.000000 3.728490 3.444363 2.088085 2.446050 2.200019 3.877373 4.656434 1.102793 3.427405 5.134331 6.013153 6.481960 5.250425 6.845872 5.740691 6.194475 6.938455 5.220130 6.059064 5.049818 5.916464 5.420840 2.586480 2.481075 4.092303 4.925928 5.510918 4.849609 0.000000 4.202519 2.775718 2.114705 3.122388 2.172884 3.390180 4.101040 1.107402 2.873969 4.420297 5.564923 6.392630 4.127144 6.285248 6.069632 5.071468 6.089274 5.714836 6.624390 5.966464 6.846197 6.537037 2.450537 3.094885 4.076588 4.204446 4.780372 4.695575 1.802224 0.000000 3.433135 2.799560 2.113779 3.194838 3.411856 2.182757 4.123775 2.876675 1.106732 5.057618 6.430195 7.121537 4.893922 7.412235 7.069312 6.140289 7.303977 7.250629 7.308991 7.656007 7.713538 7.881460 4.229668 4.092239 3.094699 2.455788 4.175906 4.796935 3.854601 2.788260 0.000000 2.282315 3.453741 2.088467 2.593157 3.881553 2.208624 4.663283 3.423617 1.104263 5.927955 7.165971 7.508224 6.139727 8.342069 7.228709 7.486249 8.494089 7.530597 7.115739 7.721875 7.319257 7.621154 4.930563 4.090630 2.470677 2.596828 4.696218 4.971062 4.163909 3.854331 1.801721 0.000000 9.762999 5.418679 7.896845 8.934412 5.541890 6.457963 4.129576 7.049108 7.816219 3.464525 2.147838 1.108118 4.597394 2.573860 2.157151 4.814205 3.982862 2.994154 3.123801 4.272973 4.366653 4.835436 5.027792 5.395472 6.375122 6.654995 4.593570 3.677906 7.446108 7.373032 8.198300 8.615653 0.000000 8.600804 4.328130 6.876097 7.936302 4.769685 5.099489 2.927820 6.304197 6.568983 2.873574 2.183134 1.106958 4.221411 3.312934 2.160511 4.905197 4.540040 3.451160 2.633502 4.615174 4.041470 4.855957 4.589537 4.579680 4.943353 5.169929 3.178163 2.331038 6.861609 6.719774 7.010720 7.258040 1.766322 0.000000 6.896596 2.598281 4.739055 6.100553 3.353313 3.764405 2.683229 3.999694 4.371998 2.158772 3.435145 4.746969 1.095856 3.897631 5.323139 2.185062 3.440004 5.442470 6.253058 6.442307 7.143517 7.230633 3.089750 4.327384 4.670495 3.821804 2.929201 3.747947 4.905708 3.518826 3.994855 5.408984 5.565179 4.962546 0.000000 10.457826 5.848598 8.341809 9.490461 5.935992 7.167407 4.755661 7.254211 8.328982 3.439384 2.172285 2.711454 3.899310 1.097281 3.714341 3.432837 2.173773 3.817654 5.032854 5.166293 6.122273 6.183052 5.119926 6.167549 7.411533 7.354160 5.253500 4.809205 7.662085 7.251756 8.446953 9.292394 2.283178 3.544146 4.994885 0.000000 9.179155 4.954355 6.961422 8.247201 5.323761 6.251056 4.709156 5.934940 6.814341 3.456098 3.946928 5.475032 2.178352 3.436599 6.272555 1.095850 2.182296 6.127420 7.517527 7.256579 8.466908 8.355967 4.617198 6.239770 7.083244 6.312029 5.003186 5.596886 6.593756 5.287608 6.365890 7.877315 5.886894 5.982661 2.522271 4.343093 0.000000 10.740239 6.192910 8.496079 9.726823 6.355957 7.601275 5.468383 7.325585 8.469709 3.941605 3.460298 4.717142 3.437505 2.178667 5.650332 2.183673 1.095740 5.466762 7.032082 6.715561 8.044942 7.912960 5.449212 6.971757 8.172547 7.726370 5.880104 5.986050 7.804620 6.944846 8.272801 9.528071 4.647164 5.442997 4.354252 2.502716 2.522259 0.000000 8.437876 4.763260 6.496041 7.351792 4.091339 6.041851 4.214928 5.296137 6.963364 3.477891 2.756536 2.769702 4.240504 3.028373 2.177246 4.427263 3.896223 1.096422 3.432525 2.177736 3.918746 3.444244 3.233615 3.994690 6.048575 6.676186 5.203583 3.940861 5.333661 5.598981 7.354051 7.882106 3.061320 3.808910 5.055236 3.162706 5.343288 4.545333 0.000000 8.076359 4.968860 6.794100 7.515385 5.002876 5.350678 4.013150 6.426550 6.709537 4.548497 4.093879 2.760610 5.961254 5.280326 2.178835 6.827785 6.540156 3.434328 1.097778 3.915651 2.176633 3.441666 5.092827 4.294452 4.716624 5.674506 4.433639 2.932240 6.737972 7.172841 7.466046 7.173268 3.282281 2.379988 6.521310 5.398827 7.899074 7.451043 4.341296 0.000000 8.102148 5.840122 6.588451 6.996724 4.675953 6.825214 5.736025 5.480603 7.452769 5.500990 5.079183 4.745153 6.266607 5.529397 3.450862 6.636215 6.300380 2.176430 3.914048 1.096175 3.437267 2.179460 4.095276 4.171206 6.569378 7.708652 6.806648 5.237325 5.043061 6.054065 8.056893 8.211224 5.081329 5.581325 6.832389 5.608348 7.441604 6.900748 2.503899 5.011819 0.000000 7.715133 6.002233 6.874160 7.159739 5.485498 6.212791 5.583957 6.573012 7.206991 6.230429 5.912268 4.740531 7.535315 7.021556 3.453344 8.428236 8.203450 3.918294 2.177990 3.437921 1.095964 2.179664 5.675395 4.452775 5.358402 6.850474 6.231633 4.521823 6.504759 7.527636 8.150588 7.523266 5.220259 4.722072 7.974053 7.116136 9.444203 9.083187 5.014691 2.502400 4.345946 0.000000 7.726932 6.388644 6.774310 6.890214 5.343416 6.902703 6.299653 6.131158 7.566428 6.612647 6.293116 5.480767 7.666874 7.127020 3.947404 8.360328 8.118704 3.446118 3.443979 2.183228 2.181892 1.095664 5.260956 4.396973 6.262948 7.787132 7.231881 5.473274 5.684907 7.021283 8.430976 8.038730 5.908114 5.930600 8.111103 7.207188 9.265059 8.872684 4.349921 4.347365 2.514414 2.514336 0.000000 C18H21N3O 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 0 274.21209999999985 AuxInfo=1/0/N:22,20,21,17,16,18,19,14,13,5,6,8,9,12,7,15,11,10,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.2,22.1/rA:43O1NNN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2;s2;s2;s3s5;s3s6;s7;s10;s11;s10;s11;s12;s13;s14s16;s15;s15;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3456537 0.1982027 0.1458539 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= 13530 LenP2D= 42998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.69D-04 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= 258 258 258 258 258 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -936.324074738287 -936.142254461361 0.181820276926 -936.422329297732 -0.280074836372 -936.405897801605 0.016431496128 -936.619565562911 -0.213667761306 -936.666026304727 -0.046460741816 -936.669212113736 -0.003185809009 -936.669567327185 -0.000355213449 -936.669582225655 -0.000014898471 -936.669548750895 0.000033474761 -936.669542287798 0.000006463097 -936.669550010311 -0.000007722513 -936.669552121319 -0.000002111009 -936.669553572548 -0.000001451228 -936.669553584059 -0.000000011511 -936.669553584364 -0.000000000305 -936.669553584450 -0.000000000086 -936.669553584442 0.000000000009 -936.669553584 18 9.319687460373e+02 -5.657174023386e+03 2.049224378489e+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= 800000000 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= 1.45D-14 1.00D-09 XBig12= 4.13D+02 9.92D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 3.31D+02 6.61D+00. 129 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 9.77D-01 8.46D-02. 129 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 5.61D-04 2.59D-03. 79 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 7.84D-08 3.39D-05. 5 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 6.69D-12 4.28D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 2.56D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 603 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.943 -31.118 225.087 -11.731 11.595 177.000 416.640 -79.787 407.857 -37.914 40.375 356.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7039.200S 2017-11-22T01:12:58.000+01:00 -18.76335 -14.09927 -14.06000 -14.00524 -9.94286 -9.94008 -9.93700 -9.93236 -9.92911 -9.92278 -9.92093 -9.91746 -9.91334 -9.91202 -9.91150 -9.91047 -9.91044 -9.90947 -9.90831 -9.90810 -9.90753 -9.90336 -1.02628 -0.88507 -0.84578 -0.78991 -0.77781 -0.72095 -0.71723 -0.70754 -0.67980 -0.67920 -0.67547 -0.62815 -0.61253 -0.60473 -0.56710 -0.55151 -0.54417 -0.53541 -0.51599 -0.49910 -0.46730 -0.45830 -0.45081 -0.44162 -0.43423 -0.42950 -0.42847 -0.41775 -0.41265 -0.40778 -0.40035 -0.39302 -0.37868 -0.37470 -0.37316 -0.37000 -0.36608 -0.35478 -0.35362 -0.34324 -0.33098 -0.33000 -0.32401 -0.32145 -0.31561 -0.31017 -0.30410 -0.30249 -0.29777 -0.29262 -0.23230 -0.22809 -0.22625 -0.22010 -0.21775 -0.18075 -0.17662 -0.08037 -0.04922 -0.04498 -0.04293 -0.03527 0.06190 0.07363 0.07764 0.08458 0.08930 0.09626 0.09721 0.09792 0.10150 0.10839 0.11633 0.12323 0.12481 0.12803 0.12876 0.13421 0.13668 0.14334 0.14610 0.14666 0.14984 0.15212 0.15877 0.16067 0.17050 0.17478 0.17724 0.17886 0.18759 0.18991 0.19657 0.20584 0.21315 0.21651 0.22388 0.22472 0.23640 0.23757 0.24198 0.24722 0.26066 0.26798 0.27157 0.27806 0.28465 0.29106 0.30032 0.30818 0.31022 0.31774 0.32618 0.32698 0.33227 0.33846 0.34218 0.35031 0.35480 0.35653 0.36388 0.36648 0.36765 0.37527 0.38275 0.38385 0.39046 0.39214 0.39914 0.40074 0.40703 0.41669 0.42325 0.42919 0.43064 0.43741 0.44844 0.45916 0.46348 0.46605 0.47322 0.47677 0.48721 0.49664 0.50078 0.51206 0.52015 0.52619 0.53595 0.55862 0.56644 0.57273 0.58509 0.59351 0.60952 0.61931 0.62540 0.63239 0.63825 0.65103 0.66030 0.67224 0.68505 0.70880 0.71831 0.72684 0.73860 0.74371 0.75170 0.79558 0.80427 0.80957 0.82981 0.85803 0.87668 0.88665 0.89529 0.90560 0.90773 0.92771 0.93460 0.93993 0.95506 0.97314 0.98043 0.99276 1.00151 1.00726 1.01827 1.02674 1.04464 1.05849 1.09107 1.10130 1.10949 1.12177 1.12726 1.13960 1.14446 1.15041 1.17917 1.19134 1.20915 1.21509 1.23172 1.25342 1.26263 1.28541 1.31864 1.37041 1.37406 1.41858 1.43436 1.48877 1.50236 1.51086 1.55476 1.60025 22.30307 22.36775 22.48817 22.53769 22.54483 22.55400 22.56040 22.58269 22.59577 22.63634 22.65086 22.65657 22.67218 22.67907 22.69604 22.71993 22.77192 22.79374 31.30050 31.45261 31.53446 41.48615 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.292073 -0.104799 -0.053410 0.047041 -0.327239 -0.338047 -0.524445 -0.396403 -0.412333 0.289113 0.326462 -0.758732 -0.367583 -0.420200 0.504645 -0.250394 -0.248782 -0.396340 -0.446422 -0.226996 -0.225394 -0.250693 0.238319 0.215983 0.196103 0.218045 0.222632 0.231358 0.240267 0.225289 0.235521 0.258605 0.237402 0.225237 0.266639 0.236918 0.227810 0.228529 0.247726 0.233711 0.227565 0.227708 0.231657 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 N N N C C C C C C C C C C C C C C C C C C -0.292073 -0.104799 -0.053410 0.047041 0.127063 0.076100 -0.070455 0.069153 0.081793 0.289113 0.326462 -0.296093 -0.100944 -0.183282 0.504645 -0.022584 -0.020253 -0.148614 -0.212711 0.000569 0.002314 -0.019037 0.00000 1.84817048e+00 -5.40279752e-01 3.60513793e-01 2.30942752e+02 -3.11177918e+01 2.25086684e+02 -1.17308089e+01 1.15949587e+01 1.77000118e+02 -15.5052 -0.0004 0.0004 0.0007 2.8996 5.7281 10.7742 29.1950 36.8535 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.6135 28.6914 36.6902 42.8512 54.4652 64.0500 76.7627 142.0878 154.8440 183.1477 207.8896 230.8643 265.3862 287.8565 290.7448 305.2258 330.4290 342.9691 379.4041 401.8072 404.1961 436.0076 449.3602 468.2212 478.2516 499.1474 552.1050 589.5092 607.4319 615.0924 622.4540 656.7620 703.9420 729.0839 737.0666 754.7534 767.9215 786.1484 790.9160 813.2949 833.3730 843.4995 856.8470 886.7240 904.7226 935.6685 947.1020 952.8602 963.9473 979.1756 989.9475 992.8683 996.8968 1001.1669 1005.6486 1026.3686 1043.8053 1045.0494 1051.8212 1079.9519 1091.0745 1117.6783 1128.4822 1135.4174 1169.1604 1172.1469 1178.3737 1180.7766 1188.1147 1190.1768 1196.6133 1205.5335 1225.4504 1254.6464 1269.0993 1279.8475 1287.8387 1302.6040 1320.1886 1321.5797 1330.7213 1334.7284 1337.4909 1358.5709 1362.6738 1375.9289 1381.5982 1397.5669 1437.1635 1439.7387 1451.7832 1457.6584 1458.1450 1465.4420 1467.3200 1477.5797 1483.4467 1485.6879 1587.8702 1591.9507 1609.4904 1613.8135 2866.0864 2880.8113 2916.2156 2977.5642 2987.9240 2990.6607 2995.7606 3025.4088 3036.8311 3058.6739 3074.1302 3087.9823 3111.2243 3114.2184 3120.9638 3127.0501 3134.1834 3141.8614 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