Gaussian 09 GINC-KIMIK2124 CBGUSER 000092093 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.2059999999999 0 1 AuxInfo=1/0/N:20,8,18,19,6,7,16,17,4,5,12,13,10,11,15,3,14,9,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s9;s9;s10;s11;s2s12s13;s2;s15;s15;s16;s17;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31183.inp" -scrdir="/scratch/" chk=000092093.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 000092093 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 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 1 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 1.0078250 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 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 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 3 9 32 14 15 37 4 5 21 6 22 23 7 24 25 8 26 27 8 28 29 30 31 10 11 12 33 13 34 14 35 14 36 16 17 18 38 19 39 20 40 20 41 42 1.4507 1.3827 1.0137 1.4103 1.4086 1.0162 1.532 1.532 1.0967 1.5288 1.0969 1.0977 1.5288 1.0979 1.095 1.5254 1.0962 1.0961 1.5253 1.096 1.0967 1.0971 1.0957 1.409 1.4089 1.3948 1.0878 1.3949 1.0856 1.3948 1.0871 1.3949 1.0866 1.3959 1.396 1.3949 1.087 1.3949 1.0866 1.3949 1.0861 1.3949 1.0861 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|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 3 3 9 14 14 15 1 1 1 4 4 5 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 8 8 28 6 6 6 7 7 30 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 2 2 12 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 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 9 32 32 15 37 37 4 5 21 5 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 10 11 11 12 33 33 13 34 34 14 35 35 14 36 36 12 13 13 16 17 17 18 38 38 19 39 39 20 40 40 20 41 41 19 42 42 123.517 118.9465 117.4334 132.634 113.6527 113.7133 110.0768 110.0918 109.935 111.5263 105.5061 109.6081 112.7741 110.3666 108.9079 109.2636 108.5731 106.7596 112.7748 108.4696 112.0943 108.3512 108.6535 106.2272 111.6839 110.1725 109.3614 109.5401 109.4184 106.5265 111.6754 109.4975 109.7491 109.4958 109.5356 106.7626 111.6659 109.3925 109.6792 109.401 109.6782 106.905 120.9725 120.9758 118.0517 120.9621 120.0137 119.0242 120.9788 122.4129 116.6066 120.0135 119.3119 120.6746 119.9991 118.4361 121.5502 120.001 120.0041 119.9949 120.0705 120.076 119.8535 120.0668 120.6439 119.2893 120.0752 121.5478 118.3631 120.0099 120.0073 119.9828 119.9976 120.0182 119.9834 119.9969 120.0028 120.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 9 9 9 32 32 32 3 3 32 32 15 15 37 37 14 14 37 37 1 1 1 5 5 5 21 21 21 1 1 1 4 4 4 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 1 1 11 11 1 1 10 10 9 9 33 33 9 9 34 34 10 10 35 35 11 11 36 36 2 2 17 17 2 2 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 41 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 3 3 3 9 9 9 9 14 14 14 14 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 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 5 21 4 5 21 10 11 10 11 12 13 12 13 16 17 16 17 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 8 28 29 8 28 29 8 28 29 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 12 33 12 33 13 34 13 34 14 35 14 35 14 36 14 36 2 13 2 13 2 12 2 12 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 42 158.3227 -78.3327 42.5159 -25.4695 97.8751 -141.2762 179.916 -0.0829 3.6547 -176.3441 -149.9462 30.0574 30.0329 -149.9636 -150.0536 29.9577 29.9674 -150.0213 71.0076 -51.5077 -168.3982 -51.495 -174.0103 69.0991 -170.4293 67.0554 -49.8351 -70.9886 168.9956 52.0234 51.5054 -68.5103 174.5174 167.9667 47.951 -69.0213 53.3373 -68.6369 174.5993 176.4688 54.4946 -62.2692 -67.4481 170.5776 53.8139 -53.3553 -174.8018 68.314 66.7286 -54.7179 -171.6021 -178.2649 60.2886 -56.5956 -54.5384 66.7112 -176.3337 67.7992 -170.9512 -53.9961 -175.7673 -54.5178 62.4373 54.5437 -66.7009 176.3396 175.9912 54.7466 -62.2129 -67.2488 171.5066 54.5471 179.9991 -0.0237 -0.0021 179.9751 -179.9795 -0.4737 0.0217 179.5274 -0.0146 179.935 -179.9921 -0.0425 -0.0245 178.6067 -179.5579 -0.9267 -179.9845 0.012 0.0667 -179.9369 -179.9962 0.0074 1.4163 -178.5802 -179.9914 0.0664 -0.0027 -179.9449 -179.9954 1.38 0.0159 -178.6088 -0.0084 179.9947 179.9345 -0.0623 -0.018 -179.6882 178.65 -1.0202 0.0063 179.9324 -179.9968 -0.0707 0.0069 -179.9192 179.6772 -0.2489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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= 11283 LenP2D= 35766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.27D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.00566 0.00579 0.00645 0.00916 0.01267 0.01567 0.01617 0.01888 0.01923 0.01976 0.02000 0.02038 0.02054 0.02062 0.02107 0.02116 0.02131 0.02143 0.02150 0.02152 0.02155 0.02156 0.02158 0.02159 0.02188 0.02235 0.02681 0.03704 0.03901 0.04144 0.04421 0.04562 0.04753 0.04885 0.04906 0.05513 0.05667 0.06052 0.06251 0.07107 0.08016 0.08131 0.08144 0.08205 0.08273 0.08392 0.08711 0.12071 0.12200 0.14076 0.15231 0.15428 0.15893 0.15952 0.15997 0.15999 0.16000 0.16001 0.16005 0.16016 0.16073 0.16098 0.17560 0.21169 0.21460 0.22012 0.22021 0.22367 0.22846 0.23096 0.23613 0.24336 0.24719 0.26090 0.28057 0.28360 0.28699 0.29469 0.29764 0.29963 0.30807 0.33901 0.33967 0.34015 0.34052 0.34081 0.34104 0.34126 0.34145 0.34156 0.34268 0.34843 0.35105 0.35148 0.35187 0.35201 0.35256 0.35274 0.35373 0.35531 0.36443 0.38507 0.41684 0.41940 0.42147 0.42207 0.43736 0.44625 0.44804 0.45282 0.45524 0.45704 0.46133 0.46276 0.46392 0.46558 0.47496 0.48937 0.51361 RFO step: Lambda=-2.16570331D-08. 1 2 0.00077334 0.00000066 0.00000018 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D117 D118 D119 D120 2.78200 2.64312 1.92633 2.69109 2.65962 1.92945 2.93124 2.94763 2.09794 2.92775 2.09245 2.09325 2.92189 2.09756 2.09044 2.92512 2.09907 2.09187 2.92555 2.09167 2.09540 2.09771 2.09225 2.69774 2.69561 2.65494 2.07456 2.66378 2.06791 2.68798 2.07366 2.68201 2.06778 2.69744 2.69434 2.66127 2.07506 2.66568 2.06632 2.67525 2.07172 2.67336 2.07216 2.06903 2.18842 2.04822 2.04548 2.25232 2.01575 2.01509 1.91145 1.96526 1.88400 1.92118 1.88410 1.89571 1.96755 1.91151 1.88447 1.93406 1.89434 1.86850 1.95325 1.89150 1.91287 1.91377 1.92144 1.86885 1.94088 1.93016 1.91009 1.90521 1.92605 1.84938 1.94594 1.91726 1.90204 1.92384 1.91071 1.86201 1.94081 1.90177 1.92395 1.90537 1.92576 1.86435 2.09015 2.14340 2.04947 2.11561 2.08401 2.08351 2.11391 2.09999 2.06902 2.11553 2.08311 2.08453 2.11514 2.07674 2.09096 2.07468 2.15086 2.05624 2.06545 2.15022 2.06699 2.10807 2.08280 2.09230 2.09668 2.09454 2.09142 2.10600 2.08201 2.09515 2.11667 2.07524 2.09122 2.07187 2.10513 2.10618 2.80433 -1.33519 0.75722 -0.38849 1.75517 -2.43561 3.10947 -0.05187 0.01904 3.14088 -2.62654 0.57333 0.52194 -2.56138 -2.88519 0.29178 0.24951 -2.85670 1.22456 -0.93736 -2.96619 -0.94505 -3.10698 1.14738 -3.01157 1.10969 -0.91914 -1.18934 2.98137 0.94745 0.94885 -1.16362 3.08565 3.00821 0.89574 -1.13817 0.95690 -1.16287 3.08934 3.10632 0.98655 -1.04443 -1.12983 3.03359 1.00261 -0.97252 -3.11048 1.13854 1.12701 -1.01095 -3.04512 -3.10442 1.04080 -0.99336 -0.95211 1.14888 -3.09367 1.18217 -3.00003 -0.95939 -3.07526 -0.97428 1.06636 0.96676 -1.13210 3.10727 3.10094 1.00208 -1.04173 -1.13923 3.04510 1.00128 3.13415 -0.01860 0.01126 -3.14149 -3.10682 0.00928 0.01545 3.13156 -0.02387 3.11336 3.12887 -0.01708 -0.03027 3.08289 3.13637 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0.00003 -0.00002 -0.00006 0.00012 -0.00005 0.00003 -0.00003 0.00000 -0.00008 -0.00003 0.00006 -0.00005 0.00007 0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00004 -0.00001 -0.00009 0.00010 0.00002 0.00004 -0.00006 0.00000 0.00013 -0.00013 0.00010 -0.00010 0.00001 0.00005 -0.00005 0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00011 0.00013 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00003 0.00000 0.00005 -0.00004 -0.00065 -0.00080 -0.00075 0.00023 0.00009 0.00013 0.00071 0.00083 -0.00017 -0.00005 0.00128 0.00132 0.00098 0.00103 -0.00035 -0.00047 -0.00006 -0.00018 -0.00030 -0.00035 -0.00038 -0.00020 -0.00025 -0.00027 -0.00019 -0.00024 -0.00027 0.00028 0.00033 0.00032 0.00018 0.00022 0.00022 0.00020 0.00025 0.00024 0.00022 0.00028 0.00024 0.00026 0.00031 0.00028 0.00030 0.00036 0.00032 -0.00020 -0.00027 -0.00031 -0.00035 -0.00043 -0.00047 -0.00017 -0.00025 -0.00029 -0.00019 -0.00032 -0.00027 -0.00019 -0.00031 -0.00026 -0.00022 -0.00034 -0.00029 0.00021 0.00032 0.00027 0.00033 0.00045 0.00040 0.00033 0.00045 0.00040 -0.00001 -0.00003 -0.00012 -0.00014 0.00008 0.00019 0.00019 0.00030 -0.00005 -0.00016 -0.00003 -0.00014 -0.00010 0.00006 -0.00021 -0.00004 0.00019 0.00014 0.00030 0.00025 -0.00011 -0.00007 -0.00028 -0.00024 -0.00001 0.00008 0.00010 0.00019 0.00007 -0.00005 -0.00005 -0.00017 -0.00012 -0.00004 -0.00021 -0.00013 0.00000 -0.00008 0.00012 0.00004 0.00007 0.00005 -0.00001 -0.00003 -0.00001 0.00001 0.00007 0.00009 2.78201 2.64308 1.92633 2.69112 2.65963 1.92942 2.93118 2.94770 2.09794 2.92774 2.09241 2.09326 2.92187 2.09754 2.09041 2.92511 2.09907 2.09186 2.92554 2.09165 2.09540 2.09771 2.09223 2.69773 2.69567 2.65495 2.07454 2.66368 2.06790 2.68794 2.07365 2.68203 2.06779 2.69742 2.69436 2.66127 2.07506 2.66562 2.06633 2.67522 2.07172 2.67337 2.07216 2.06901 2.18847 2.04820 2.04548 2.25210 2.01589 2.01518 1.91143 1.96524 1.88407 1.92109 1.88416 1.89572 1.96752 1.91153 1.88444 1.93411 1.89431 1.86852 1.95317 1.89138 1.91285 1.91384 1.92153 1.86892 1.94080 1.93022 1.91013 1.90517 1.92609 1.84936 1.94589 1.91738 1.90199 1.92386 1.91068 1.86201 1.94073 1.90174 1.92400 1.90533 1.92584 1.86438 2.09016 2.14338 2.04949 2.11557 2.08402 2.08355 2.11390 2.09989 2.06912 2.11555 2.08315 2.08447 2.11514 2.07687 2.09083 2.07477 2.15076 2.05625 2.06550 2.15017 2.06700 2.10807 2.08276 2.09233 2.09666 2.09444 2.09155 2.10600 2.08199 2.09518 2.11669 2.07525 2.09119 2.07187 2.10518 2.10613 2.80368 -1.33599 0.75647 -0.38826 1.75525 -2.43548 3.11018 -0.05104 0.01887 3.14083 -2.62526 0.57465 0.52293 -2.56035 -2.88554 0.29131 0.24946 -2.85688 1.22426 -0.93772 -2.96657 -0.94525 -3.10723 1.14711 -3.01176 1.10945 -0.91940 -1.18907 2.98170 0.94778 0.94903 -1.16340 3.08587 3.00841 0.89599 -1.13793 0.95712 -1.16259 3.08958 3.10657 0.98686 -1.04416 -1.12952 3.03395 1.00293 -0.97271 -3.11075 1.13823 1.12666 -1.01138 -3.04559 -3.10459 1.04056 -0.99365 -0.95230 1.14856 -3.09394 1.18199 -3.00034 -0.95966 -3.07548 -0.97462 1.06607 0.96696 -1.13178 3.10755 3.10127 1.00253 -1.04133 -1.13890 3.04554 1.00168 3.13414 -0.01863 0.01114 3.14156 -3.10675 0.00947 0.01565 3.13186 -0.02392 3.11320 3.12884 -0.01722 -0.03037 3.08295 3.13616 -0.03370 -3.07702 0.00943 0.06905 -3.12769 3.10129 0.01743 -0.01181 -3.09567 -3.11025 0.03722 -0.00221 -3.13792 3.11550 0.00918 0.00919 -3.09712 -0.00894 3.14073 3.12674 -0.00678 -0.00524 -3.13556 3.10113 -0.02919 0.01287 -3.13257 -3.13685 0.00089 -0.00582 3.13962 3.12439 -0.01335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.003860 0.000773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.166837e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 3 9 32 14 15 37 4 5 21 6 22 23 7 24 25 8 26 27 8 28 29 30 31 10 11 12 33 13 34 14 35 14 36 16 17 18 38 19 39 20 40 20 41 42 1.4722 1.3987 1.0194 1.4241 1.4074 1.021 1.5511 1.5598 1.1102 1.5493 1.1073 1.1077 1.5462 1.11 1.1062 1.5479 1.1108 1.107 1.5481 1.1069 1.1088 1.1101 1.1072 1.4276 1.4265 1.4049 1.0978 1.4096 1.0943 1.4224 1.0973 1.4193 1.0942 1.4274 1.4258 1.4083 1.0981 1.4106 1.0935 1.4157 1.0963 1.4147 1.0965 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 14 14 15 1 1 1 4 4 5 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 8 8 28 6 6 6 7 7 30 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 2 2 12 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 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 9 32 32 15 37 37 4 5 21 5 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 10 11 11 12 33 33 13 34 34 14 35 35 14 36 36 12 13 13 16 17 17 18 38 38 19 39 39 20 40 40 20 41 41 19 42 42 125.3871 117.3543 117.1973 129.0487 115.4941 115.4562 109.5179 112.601 107.9452 110.0756 107.9507 108.6161 112.7325 109.5215 107.9723 110.8136 108.5378 107.0569 111.9128 108.3749 109.5996 109.6511 110.0906 107.0771 111.2041 110.5899 109.4401 109.1602 110.3548 105.9618 111.4944 109.8511 108.9791 110.2278 109.4756 106.6853 111.2 108.9635 110.2339 109.1698 110.3381 106.8194 119.7568 122.8079 117.4261 121.2154 119.4052 119.3764 121.118 120.3203 118.5461 121.2111 119.3535 119.4349 121.1886 118.9884 119.803 118.8702 123.2354 117.8139 118.3416 123.1985 118.4298 120.7836 119.3356 119.88 120.1309 120.0086 119.8295 120.6651 119.2902 120.0431 121.2762 118.9025 119.8181 118.7095 120.615 120.6751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 9 9 9 32 32 32 3 3 32 32 15 15 37 37 14 14 37 37 1 1 1 5 5 5 21 21 21 1 1 1 4 4 4 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 1 1 11 11 1 1 10 10 9 9 33 33 9 9 34 34 10 10 35 35 11 11 36 36 2 2 17 17 2 2 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 3 3 3 9 9 9 9 14 14 14 14 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 5 21 4 5 21 10 11 10 11 12 13 12 13 16 17 16 17 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 8 28 29 8 28 29 8 28 29 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 12 33 12 33 13 34 13 34 14 35 14 35 14 36 14 36 2 13 2 13 2 12 2 12 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 160.6764 -76.5009 43.3855 -22.2591 100.5636 -139.55 178.1594 -2.9721 1.0907 179.9593 -150.4895 32.8492 29.9052 -146.7562 -165.3093 16.7176 14.2961 -163.6769 70.1622 -53.7069 -169.9502 -54.1475 -178.0166 65.7402 -172.5503 63.5806 -52.6627 -68.1444 170.8199 54.285 54.3652 -66.6705 176.7946 172.3579 51.3223 -65.2126 54.8266 -66.6274 177.006 177.979 56.525 -59.8416 -64.7343 173.8117 57.4451 -55.7211 -178.2173 65.2336 64.5728 -57.9234 -174.4725 -177.8701 59.6337 -56.9155 -54.5518 65.8259 -177.2543 67.7335 -171.8888 -54.969 -176.1996 -55.8219 61.0978 55.3911 -64.8647 178.0336 177.6707 57.4149 -59.6868 -65.2732 174.4711 57.3694 179.5736 -1.0656 0.645 180.0058 -178.0079 0.5317 0.8855 179.4251 -1.3679 178.3824 179.2712 -0.9785 -1.7345 176.6364 179.7007 -1.9285 -176.3109 0.532 3.939 -179.2181 177.6971 1.0026 -0.6607 -177.3551 -178.2037 2.1283 -0.1323 -179.8004 178.5006 0.5291 0.5292 -177.4423 -0.5053 179.9529 179.161 -0.3808 -0.3002 -179.6498 177.6749 -1.6747 0.7334 -179.4857 -179.7282 0.0526 -0.333 179.8863 179.0108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 AuxInfo=1/0/N:20,8,18,19,6,7,16,17,4,5,12,13,10,11,15,3,14,9,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s9;s9;s10;s11;s2s12s13;s2;s15;s15;s16;s17;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.610477 0.000000 1.450683 6.524601 0.000000 2.444881 7.887370 1.532025 0.000000 2.445062 6.854568 1.531973 2.533065 0.000000 3.076880 8.665895 2.549026 1.528778 2.954798 0.000000 3.076947 7.741046 2.549032 2.954913 1.528824 2.524190 0.000000 3.662387 8.920361 2.970689 2.527302 2.527173 1.525392 1.525345 0.000000 1.382696 4.227781 2.496303 3.740387 3.199716 4.449256 4.006984 4.885869 0.000000 2.429509 3.705150 3.782368 4.835335 4.452637 5.328864 4.985311 5.837577 1.409041 0.000000 2.429399 3.705108 2.908852 4.356711 3.330841 5.291860 4.488261 5.532757 1.408870 2.416076 0.000000 3.705074 2.429377 4.936131 6.112265 5.478940 6.686742 6.115185 7.108014 2.439918 1.394830 2.789587 0.000000 3.705122 2.429446 4.303703 5.741178 4.614112 6.657397 5.717509 6.860083 2.439989 2.789863 1.394852 2.415895 0.000000 4.200139 1.410338 5.145340 6.492414 5.545512 7.257825 6.427736 7.550997 2.817443 2.416086 2.415960 1.394836 1.394872 0.000000 6.645889 1.408568 7.390394 8.833359 7.522645 9.643168 8.463220 9.745630 5.284484 4.956138 4.497624 3.751626 3.121117 2.581503 0.000000 7.876717 2.429600 8.611863 10.024493 8.822897 10.907072 9.818082 11.073169 6.508563 6.125206 5.704198 4.853870 4.310525 3.753856 1.395887 0.000000 6.690755 2.429766 7.273707 8.783281 7.123614 9.521448 8.021783 9.407895 5.416852 5.313973 4.499442 4.309837 3.253295 3.122255 1.396001 2.416060 0.000000 8.970608 3.705330 9.589419 11.046127 9.654905 11.939238 10.669808 11.988810 7.627408 7.355933 6.696092 6.124958 5.314561 4.958117 2.417717 1.394913 2.789661 0.000000 7.949590 3.705550 8.408314 9.933402 8.131429 10.688305 9.044356 10.470247 6.720039 6.695602 5.704823 5.703592 4.499795 4.498971 2.417939 2.789908 1.394937 2.415951 0.000000 9.002749 4.200478 9.498724 11.004954 9.346486 11.839959 10.322270 11.714894 7.718614 7.600467 6.696414 6.480842 5.392488 5.259106 2.791910 2.416144 2.416016 1.394871 1.394871 0.000000 2.095762 6.329664 1.096730 2.109098 2.162737 3.447264 3.480279 3.904840 2.708902 4.069792 2.679413 5.042857 4.005933 5.017360 7.120726 8.254138 7.050984 9.194029 8.131133 9.139104 0.000000 2.643167 7.908938 2.172529 1.096867 3.483282 2.155627 3.941926 3.469087 3.851628 4.782777 4.582905 6.057121 5.900566 6.531499 8.955000 10.072422 9.073107 11.170756 10.278770 11.264386 2.489506 0.000000 3.376178 8.570582 2.154511 1.097690 2.838168 2.147347 3.382052 2.814961 4.565830 5.769093 4.929222 6.979185 6.302770 7.206378 9.420962 10.584051 9.303381 11.534120 10.371413 11.437175 2.352871 1.761368 0.000000 3.373627 7.569789 2.148957 2.826869 1.097899 3.370569 2.144669 2.805567 4.105140 5.431665 3.989484 6.396629 5.228090 6.311424 8.124339 9.380894 7.649984 10.123336 8.544190 9.745984 2.400707 3.832827 2.691622 0.000000 2.673687 6.077427 2.192676 3.495566 1.094979 3.948204 2.146425 3.462786 2.939913 4.134034 2.782017 4.949076 3.891763 4.850058 6.630139 7.951104 6.127171 8.719929 7.096484 8.343168 2.586685 4.332823 3.848688 1.753924 0.000000 2.847573 8.318604 2.871321 2.166726 3.393399 1.096219 2.828079 2.155709 4.161544 4.783070 5.233927 6.169707 6.525535 6.922340 9.384208 10.648784 9.345331 11.744759 10.577292 11.712474 3.857377 2.457697 3.057030 4.068257 4.214087 0.000000 4.063482 9.673737 3.485629 2.156308 3.937485 1.096098 3.466699 2.154065 5.446079 6.284916 6.291669 7.658975 7.664589 8.263425 10.677171 11.918639 10.587814 12.966827 11.755296 12.892112 4.243624 2.495141 2.430458 4.170212 4.975850 1.756906 0.000000 4.063260 8.234263 3.486836 3.939191 2.158033 3.467401 1.096024 2.154957 4.827453 5.785120 5.122798 6.798327 6.244753 6.998881 8.815672 10.184423 8.211205 10.927047 9.116103 10.444741 4.290892 4.972791 4.185503 2.434866 2.473997 3.823692 4.286162 0.000000 2.837723 7.274243 2.862774 3.386279 2.161762 2.823630 1.096722 2.155985 3.641734 4.361690 4.351965 5.493281 5.485840 5.976026 8.073331 9.444894 7.694179 10.354328 8.786823 10.060563 3.880600 4.194204 4.071954 3.052853 2.454280 2.687295 3.820962 1.759948 0.000000 4.380352 9.566954 3.380191 2.819782 2.819656 2.154447 2.154514 1.097055 5.582924 6.668011 6.034786 7.902198 7.375913 8.210841 10.311978 11.620080 9.910938 12.472152 10.897509 12.141702 4.105874 3.814982 2.664323 2.653731 3.802392 3.056224 2.445085 2.447761 3.057186 0.000000 4.427424 9.589311 3.962829 3.472162 3.472076 2.157131 2.157077 1.095749 5.620210 6.404518 6.379753 7.681419 7.660986 8.236665 10.434057 11.785793 10.074857 12.708918 11.140739 12.414672 4.950568 4.290493 3.809699 3.801649 4.282936 2.447635 2.499656 2.499234 2.451144 1.761619 0.000000 1.013669 6.143729 2.134347 2.576776 3.048835 2.783303 3.223722 3.554116 2.056903 2.594103 3.326764 3.982173 4.494031 4.753091 7.271745 8.498572 7.377649 9.647459 8.676315 9.726302 2.938892 2.622073 3.647154 4.012603 3.403052 2.221054 3.702219 4.264960 2.775295 4.427072 4.129919 0.000000 2.675845 4.572296 4.125498 4.903310 4.860466 5.157221 5.116483 5.782441 2.168418 1.087783 3.408424 2.145022 3.877530 3.395165 5.869759 6.998279 6.265500 8.261600 7.650890 8.546060 4.595791 4.754496 5.933164 5.894985 4.710309 4.424013 6.036283 5.975270 4.365174 6.711411 6.209217 2.405405 0.000000 2.715775 4.545040 2.609245 4.066165 2.873378 5.134826 4.256530 5.264496 2.191579 3.421381 1.085582 3.873782 2.116702 3.375618 5.133497 6.293072 4.962751 7.148788 6.010922 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4.873685 4.560429 5.318558 5.014385 5.855371 1.427582 0.000000 2.480547 3.785057 3.024736 4.484499 3.493164 5.400339 4.593467 5.664413 1.426453 2.438994 0.000000 3.736014 2.450973 5.017228 6.179252 5.615743 6.696349 6.161597 7.145666 2.467937 1.404933 2.813504 0.000000 3.762735 2.501546 4.433891 5.879081 4.805099 6.767534 5.841914 7.002964 2.469834 2.813206 1.409610 2.433412 0.000000 4.280227 1.424065 5.289166 6.633153 5.747465 7.352944 6.547186 7.676506 2.882022 2.463375 2.464418 1.422415 1.419261 0.000000 6.724295 1.407412 7.551953 8.991895 7.765302 9.759522 8.625560 9.910917 5.337961 4.981753 4.547258 3.755119 3.156437 2.556177 0.000000 8.036049 2.434291 8.890836 10.300708 9.167914 11.102780 10.044055 11.310157 6.641888 6.180340 5.877417 4.868733 4.473407 3.792475 1.427422 0.000000 6.764892 2.492216 7.391878 8.909885 7.335552 9.654356 8.207258 9.597541 5.458515 5.383855 4.476490 4.372095 3.201293 3.104468 1.425785 2.451171 0.000000 9.158439 3.731712 9.902578 11.363378 10.039286 12.182742 10.941985 12.278066 7.780550 7.431637 6.884743 6.157674 5.484518 5.005660 2.465449 1.408283 2.827311 0.000000 8.072185 3.766184 8.589068 10.126238 8.408926 10.887243 9.295753 10.731549 6.803358 6.787489 5.739959 5.774873 4.509809 4.507464 2.458027 2.813698 1.410618 2.435073 0.000000 9.189123 4.267062 9.781468 11.297800 9.713494 12.099155 10.619333 12.028930 7.865359 7.709095 6.840230 6.555449 5.513757 5.310816 2.860891 2.453781 2.462363 1.415679 1.414683 0.000000 2.099265 6.500191 1.110182 2.167956 2.184292 3.515716 3.516052 3.979731 2.748028 4.122731 2.776469 5.128265 4.125458 5.157984 7.279347 8.567177 7.120628 9.537251 8.267709 9.415928 0.000000 2.668860 8.035431 2.186319 1.107275 3.510891 2.201256 3.988346 3.521690 3.907280 4.827005 4.686624 6.123244 6.009211 6.655260 9.076962 10.314036 9.158158 11.446729 10.422150 11.509050 2.519193 0.000000 3.406159 8.771902 2.166421 1.107698 2.808018 2.172226 3.372848 2.819566 4.637522 5.828516 5.078774 7.074688 6.473295 7.379906 9.624884 10.933070 9.446616 11.927653 10.588548 11.783066 2.423098 1.781175 0.000000 3.451308 7.885894 2.180975 2.825037 1.109981 3.398934 2.185660 2.838740 4.230638 5.562677 4.199196 6.572531 5.481486 6.567665 8.449123 9.834218 7.925729 10.627910 8.901156 10.218995 2.440813 3.828854 2.629275 0.000000 2.740968 6.333427 2.194161 3.508328 1.106211 3.994621 2.188494 3.516026 3.032585 4.258118 2.905514 5.100771 4.061313 5.048889 6.873065 8.286347 6.338411 9.088795 7.366884 8.695762 2.548748 4.350843 3.816770 1.782388 0.000000 2.850514 8.352128 2.897581 2.201044 3.436286 1.110782 2.854627 2.181396 4.156974 4.724850 5.293519 6.121228 6.575493 6.954372 9.422400 10.738878 9.426194 11.877990 10.713788 11.881842 3.909648 2.531785 3.099895 4.108303 4.264864 0.000000 4.083991 9.776054 3.529178 2.183417 3.987316 1.106969 3.516222 2.193946 5.480098 6.264033 6.410964 7.658248 7.782946 8.357286 10.794604 12.119037 10.725322 13.220739 11.964003 13.163937 4.331289 2.533146 2.482982 4.211595 5.035628 1.770731 0.000000 4.119135 8.412186 3.529970 3.984349 2.185910 3.515635 1.106866 2.192448 4.878460 5.817171 5.236408 6.846969 6.382667 7.124294 9.000103 10.427278 8.426204 11.221268 9.403671 10.771822 4.346425 5.036134 4.200002 2.507850 2.523705 3.858199 4.359491 0.000000 2.834680 7.338901 2.849050 3.388405 2.176102 2.837579 1.108836 2.184242 3.617672 4.321246 4.372782 5.459839 5.518893 6.006204 8.136462 9.540630 7.813661 10.492732 8.962486 10.249104 3.868901 4.223077 4.055025 3.094028 2.493786 2.689094 3.853670 1.777481 0.000000 4.432377 9.769634 3.421077 2.835926 2.834439 2.178302 2.181187 1.110060 5.654646 6.709038 6.193157 7.971869 7.555684 8.373684 10.530381 11.933547 10.133585 12.844643 11.202647 12.523389 4.184619 3.845551 2.647778 2.664209 3.841586 3.090549 2.493199 2.504742 3.095687 0.000000 4.489729 9.723637 4.020529 3.516979 3.518560 2.192551 2.194087 1.107169 5.676868 6.415135 6.507425 7.702685 7.793987 8.346058 10.578744 11.977724 10.270400 12.953495 11.404458 12.706053 5.036062 4.366808 3.831166 3.848398 4.358121 2.489496 2.545066 2.535792 2.510443 1.780255 0.000000 1.019370 6.208651 2.141379 2.559848 3.134187 2.770155 3.291846 3.594321 2.073339 2.594620 3.374875 3.994705 4.542300 4.817343 7.331913 8.609752 7.472414 9.791871 8.814565 9.898242 2.932733 2.606424 3.639463 4.082694 3.503671 2.196979 3.672524 4.342806 2.819794 4.462710 4.192661 0.000000 2.673321 4.615539 4.144976 4.894700 4.933392 5.088946 5.108138 5.744856 2.186806 1.097808 3.438444 2.166148 3.910929 3.450777 5.901877 7.033413 6.368017 8.319493 7.769131 8.658222 4.623940 4.764566 5.943576 5.979488 4.815531 4.310701 5.947495 5.968738 4.301552 6.693461 6.164226 2.380908 0.000000 2.746473 4.657035 2.711964 4.195329 3.019920 5.259364 4.364984 5.412816 2.192782 3.441292 1.094292 3.907492 2.158405 3.442079 5.223869 6.537686 4.944428 7.415920 6.063478 7.223313 2.205879 4.521503 4.569566 3.482388 2.446860 5.380023 6.239067 4.935814 4.412878 5.758003 6.355039 3.753524 4.358959 0.000000 4.608744 2.666293 5.971138 7.032519 6.576704 7.423948 6.975227 7.909799 3.454965 2.165508 3.910651 1.097333 3.431194 2.182093 3.985900 4.885910 4.802969 6.214438 6.150282 6.771230 6.150351 6.914849 7.983776 7.572826 6.087116 6.731279 8.345567 7.651329 6.171298 8.802322 8.367406 4.686210 2.481419 5.004679 0.000000 4.639300 2.754258 5.072054 6.543783 5.314749 7.533115 6.478682 7.683867 3.450789 3.906561 2.163177 3.430888 1.094220 2.180676 2.933875 4.166510 2.730069 4.978655 3.858663 4.865047 4.594004 6.712642 6.999737 5.824550 4.493275 7.452875 8.540643 6.917991 6.280107 8.124561 8.525805 5.497400 5.004181 2.463044 4.344618 0.000000 6.166344 1.021021 7.276755 8.532112 7.815206 9.225491 8.549307 9.641941 4.800714 4.002356 4.499576 2.629598 3.326494 2.078966 2.063636 2.560014 3.359350 3.957661 4.510494 4.767521 7.115166 8.415741 9.318794 8.643544 7.120402 8.715895 10.185992 9.123753 7.918841 10.389840 10.251416 6.551206 4.705753 5.436559 2.466151 3.670455 0.000000 8.287707 2.648838 9.242829 10.574694 9.674184 11.378723 10.530384 11.715756 6.899067 6.282193 6.283236 4.927222 4.918345 4.047935 2.186123 1.098075 3.446835 2.174815 3.911750 3.446172 8.925788 10.479865 11.258045 10.385380 8.866284 10.949824 12.356536 11.000612 9.978344 12.383921 12.372444 8.779711 7.040928 7.026744 4.772152 4.755616 2.342701 0.000000 5.959674 2.752979 6.511611 8.047683 6.333471 8.739750 7.175648 8.595468 4.729082 4.820140 3.733379 4.025454 2.650394 2.838851 2.188134 3.446939 1.093451 3.920142 2.172547 3.447354 6.305250 8.384942 8.567514 6.924682 5.309313 8.551590 9.823507 7.354624 6.812596 9.115689 9.260991 6.695077 5.817640 4.142533 4.622387 2.284495 3.734024 4.357498 0.000000 10.142360 4.600069 10.914589 12.354036 11.102282 13.191859 12.011618 13.330892 8.756598 8.343034 7.890380 7.029696 6.482801 5.939083 3.452496 2.166985 3.923576 1.096310 3.433149 2.181762 10.526577 12.389570 12.924937 11.690408 10.165201 12.865520 14.217636 12.307593 11.547616 13.906062 14.006086 10.751702 9.192765 8.432456 6.988765 5.982180 4.645969 2.491691 5.016366 0.000000 8.339335 4.652070 8.711141 10.261541 8.346746 10.990389 9.213283 10.690644 7.163073 7.300872 6.044614 6.425889 4.969780 5.181601 3.444647 3.910172 2.165050 3.431977 1.096540 2.178634 8.401733 10.660633 10.648342 8.751436 7.268582 10.893379 12.073666 9.199206 8.958730 11.091122 11.353436 9.122518 8.291038 6.217821 6.887427 4.264583 5.473120 5.008238 2.484686 4.344997 0.000000 10.186025 5.361864 10.712493 12.240531 10.567609 13.048126 11.478338 12.913979 8.885116 8.774965 7.815776 7.638989 6.521880 6.389270 3.955764 3.447064 3.454150 2.186697 2.186436 1.094881 10.324506 12.486178 12.680576 11.016017 9.527407 12.865961 14.117401 11.564404 11.145286 13.367897 13.590362 10.918180 9.728933 8.123763 7.852180 5.808540 5.842605 4.351224 4.349885 2.522144 2.518561 0.000000 1.0325881 0.1140702 0.1074926 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= 231 231 231 231 231 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 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= 11204 LenP2D= 35378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.81D-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= 230 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -807.116390082467 -807.244852963048 -0.128462880581 -807.486607503859 -0.241754540812 -807.480681716056 0.005925787803 -807.506483588799 -0.025801872742 -807.508309695168 -0.001826106369 -807.508366983146 -0.000057287979 -807.508390994288 -0.000024011142 -807.508795664355 -0.000404670067 -807.508795511178 0.000000153177 -807.508796552061 -0.000001040883 -807.508796897648 -0.000000345588 -807.508796942994 -0.000000045346 -807.508796943898 -0.000000000904 -807.508796943976 -0.000000000078 -807.508796944022 -0.000000000046 -807.508796944007 0.000000000015 -807.508796944 17 8.043352544565e+02 -4.730125892896e+03 1.691203060758e+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. -1.13856157e+00 -2.53765212e-01 5.15701289e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1 -0.002504916 -0.010831929 0.000638568 0.014341174 -0.021447351 0.004413835 -0.002632506 -0.001368840 0.000594614 -0.005360415 -0.000629273 0.000193387 -0.004097246 0.012549484 -0.001526416 -0.004114990 -0.000569717 -0.001410472 0.000414458 0.001318804 0.001665582 -0.003273463 0.000736340 0.004065939 -0.004772998 0.003409715 -0.000542609 -0.001429031 -0.006841191 0.003369545 0.005639788 0.008397148 -0.006455109 -0.007294858 -0.008094979 0.005970350 -0.008451048 0.006998018 -0.006692968 0.025466180 0.013680584 -0.000142791 -0.030139449 -0.008198142 -0.000097024 0.012646845 -0.011074203 -0.004339844 -0.006324009 0.019428405 0.005214970 0.006405472 -0.004475592 -0.000580112 -0.003438423 0.005498616 0.001685366 0.013848145 0.012169933 -0.002209428 0.008146069 -0.000189365 -0.004951859 0.002780162 -0.005545870 -0.004153868 -0.001448579 0.004681339 -0.004400193 -0.002473479 0.006381441 -0.005799338 0.007929522 -0.001671237 -0.000897582 0.001589118 -0.006342702 0.006495415 -0.006396901 -0.003557399 -0.001377730 0.001207335 0.006239738 0.003481092 0.003281335 -0.004624843 0.005304926 -0.003397436 0.005249704 -0.005260591 -0.005302115 0.000810197 0.005832970 -0.004009311 -0.002711479 0.000995405 -0.004703983 -0.003898953 0.002795776 -0.005603119 0.002658218 -0.002046204 0.003641205 -0.003420650 0.004135812 0.005503802 0.001795365 -0.001350742 0.002521886 -0.005779445 -0.000599587 -0.001175004 -0.006610591 -0.002419351 -0.006291650 -0.002252225 0.001290916 0.005696595 -0.002385856 -0.002408087 -0.001415525 0.006109981 0.002318104 0.004991362 0.004408802 -0.000800665 0.030139449 0.006798178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.522579235369 -807.522594999209 -0.000015763840 -807.522594555185 0.000000444023 -807.522595122860 -0.000000567675 -807.522595129637 -0.000000006777 -807.522595134984 -0.000000005347 -807.522595135164 -0.000000000180 -807.522595135143 0.000000000021 -807.522595135 8 8.031650125614e+02 -4.688762731256e+03 1.671152501552e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.012699 -14.000391 -9.939642 -9.936544 -9.935917 -9.930741 -9.898861 -9.898584 -9.897133 -9.894953 -9.894707 -9.893787 -9.893629 -9.892611 -9.891915 -9.891656 -9.889355 -9.889216 -9.887987 -9.885558 -0.856094 -0.847747 -0.765137 -0.751745 -0.735330 -0.680415 -0.672288 -0.669124 -0.662788 -0.655914 -0.627265 -0.565774 -0.558421 -0.548031 -0.544965 -0.529376 -0.518720 -0.492809 -0.476522 -0.469927 -0.457901 -0.432422 -0.427191 -0.418714 -0.396266 -0.394414 -0.389395 -0.382217 -0.375758 -0.371833 -0.366635 -0.361049 -0.348257 -0.345454 -0.336645 -0.333391 -0.333062 -0.324606 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0.637241 0.639179 0.653851 0.662384 0.669670 0.675005 0.680541 0.711755 0.714585 0.729034 0.741923 0.763053 0.835857 0.851218 0.859584 0.883688 0.903765 0.915558 0.922071 0.927655 0.937341 0.949773 0.961675 0.968219 0.981175 0.983030 0.991170 1.012347 1.023461 1.036581 1.042299 1.057565 1.078016 1.088121 1.106915 1.112294 1.121513 1.139819 1.140437 1.149153 1.177645 1.189028 1.202294 1.217692 1.220871 1.252758 1.272454 1.293418 1.317478 1.332101 1.379313 1.395164 1.442004 1.491584 1.502671 1.526531 1.621609 22.292320 22.336580 22.468664 22.555347 22.563929 22.569672 22.587046 22.595114 22.606526 22.643391 22.647899 22.658319 22.667627 22.684518 22.686115 22.729463 22.784433 22.794926 31.549495 31.584131 22.045662 22.045890 15.957525 15.957088 15.960126 15.957145 15.957567 15.958284 15.954933 15.956329 15.955036 15.956183 15.954575 15.958584 15.955069 15.954826 15.958767 15.957032 15.954948 15.956372 1.840815 1.793892 1.487519 1.469549 1.511970 1.570655 1.445102 1.527254 1.585177 1.628637 1.702993 1.383828 1.539939 1.418939 1.401355 1.463632 1.506611 1.292031 1.196738 1.235672 1.489209 1.052762 1.162628 1.314356 1.030506 1.102684 1.305610 1.275396 1.331815 1.328818 1.191536 1.195460 1.210419 1.417852 1.160789 1.156236 1.230465 1.371557 1.065167 1.368687 1.160763 1.326928 1.363169 1.224172 1.176679 1.302983 1.327148 1.283175 1.132397 1.131932 1.463365 1.613595 1.351699 1.368411 1.489514 1.662727 1.228138 1.296285 1.157341 1.146330 1.045772 1.181185 1.322694 1.188853 1.288649 1.535911 1.181459 1.510532 1.194679 1.193119 1.202780 1.186988 1.317065 1.273012 1.315415 1.498862 1.598689 1.414392 1.287463 1.343492 1.551045 1.416689 1.412818 1.419810 1.273600 1.015314 1.364652 1.244902 1.404905 1.301766 1.133266 1.074231 1.559569 1.588980 1.274819 1.357518 1.295841 1.260700 1.539909 1.364257 1.505824 1.734848 1.415733 1.476818 1.546927 1.545550 1.481665 1.506758 1.563877 1.376197 1.700332 1.562698 1.669460 1.616622 1.699086 1.545317 1.633964 1.703348 1.754472 1.926198 1.824900 1.830194 1.793706 1.916289 1.945512 2.205314 2.231445 2.053557 2.353795 2.073840 2.318635 2.277884 2.001828 2.372799 1.850803 1.943658 2.071566 2.031658 2.238312 2.224126 1.971081 1.938082 2.052574 2.278136 2.055025 2.252957 3.026198 2.889095 2.842964 1.894111 2.202312 1.959036 2.077085 2.055576 2.180610 2.055434 2.421742 2.066003 2.243357 2.898339 2.926473 2.633624 2.703103 2.748352 2.885513 2.713396 2.895153 2.862472 2.983895 2.942727 2.989652 2.944715 2.816802 2.973020 2.832640 2.949226 3.104022 3.001585 3.096800 2.838502 2.841732 2.689596 2.680501 2.669613 2.646378 2.661888 2.709134 2.697058 2.571301 2.680149 2.625087 2.714746 2.831903 2.678003 2.614386 2.695192 2.690735 2.841971 2.877312 2.887957 3.058364 3.113275 3.606353 4.043166 57.410249 57.409947 57.421321 57.408657 57.409290 57.407351 57.408108 57.412887 57.412056 57.390529 57.391390 57.368734 57.379913 57.396207 57.388291 57.398558 57.380793 57.382852 80.071086 80.069120 8.031650125614D+02 PT3148.200S 2017-06-20T06:00:26.000+02:00 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 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 H -0.446833 -0.530148 -0.058532 -0.484706 -0.436598 -0.424921 -0.414611 -0.382814 0.488496 -0.446329 -0.375139 -0.449544 -0.441414 0.483223 0.457459 -0.457012 -0.398115 -0.208222 -0.225610 -0.266800 0.232999 0.221582 0.204815 0.192032 0.242334 0.191597 0.212092 0.205604 0.211242 0.198256 0.204943 0.280427 0.219506 0.241185 0.233503 0.261889 0.281017 0.235469 0.264372 0.227462 0.227713 0.228135 0.00000 -9.93074 -9.89886 -9.89858 -9.89713 -9.89495 -9.89471 -9.89379 -9.89363 -9.89261 -9.89192 -9.89166 -9.88936 -9.88922 -9.88799 -9.88556 -0.85609 -0.84775 -0.76514 -0.75174 -0.73533 -0.68042 -0.67229 -0.66912 -0.66279 -0.65591 -0.62727 -0.56577 -0.55842 -0.54803 -0.54496 -0.52938 -0.51872 -0.49281 -0.47652 -0.46993 -0.45790 -0.43242 -0.42719 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0.60975 0.62367 0.63066 0.63724 0.63918 0.65385 0.66238 0.66967 0.67500 0.68054 0.71176 0.71459 0.72903 0.74192 0.76305 0.83586 0.85122 0.85958 0.88369 0.90376 0.91556 0.92207 0.92766 0.93734 0.94977 0.96168 0.96822 0.98118 0.98303 0.99117 1.01235 1.02346 1.03658 1.04230 1.05756 1.07802 1.08812 1.10692 1.11229 1.12151 1.13982 1.14044 1.14915 1.17765 1.18903 1.20229 1.21769 1.22087 1.25276 1.27245 1.29342 1.31748 1.33210 1.37931 1.39516 1.44200 1.49158 1.50267 1.52653 1.62161 22.29232 22.33658 22.46866 22.55535 22.56393 22.56967 22.58705 22.59511 22.60653 22.64339 22.64790 22.65832 22.66763 22.68452 22.68611 22.72946 22.78443 22.79493 31.54949 31.58413 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01270 -14.00039 -9.93964 -9.93654 -9.93592 -9.93074 -9.89886 -9.89858 -9.89713 -9.89495 -9.89471 -9.89379 -9.89363 -9.89261 -9.89192 -9.89166 -9.88936 -9.88922 -9.88799 -9.88556 -0.85609 -0.84775 -0.76514 -0.75174 -0.73533 -0.68042 -0.67229 -0.66912 -0.66279 -0.65591 -0.62727 -0.56577 -0.55842 -0.54803 -0.54496 -0.52938 -0.51872 -0.49281 -0.47652 -0.46993 -0.45790 -0.43242 -0.42719 -0.41871 -0.39627 -0.39441 -0.38940 -0.38222 -0.37576 -0.37183 -0.36664 -0.36105 -0.34826 -0.34545 -0.33665 -0.33339 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15905 0.83123 0.80657 0.75842 0.94499 1.05129 1.13269 0.12426 0.28154 0.36913 1.15903 0.83124 0.80857 0.76414 0.95098 0.97134 1.21411 0.13095 0.18337 0.50806 1.17437 0.81416 0.72862 0.59167 0.86812 0.82809 0.88600 0.05359 0.02425 0.08016 1.17429 0.81419 0.72071 0.65790 0.85944 0.91780 0.88268 0.07697 0.22339 0.14310 1.17430 0.81419 0.72283 0.63942 0.91355 0.86840 0.87355 0.18890 0.12881 0.09501 1.17430 0.81427 0.72263 0.62268 0.90255 0.87768 0.87205 0.19311 0.12455 0.10987 1.17429 0.81428 0.72263 0.62710 0.85938 0.91671 0.87971 0.06981 0.19090 0.13971 1.17431 0.81428 0.72309 0.62225 0.87702 0.86823 0.90656 0.11537 0.10862 0.16740 1.17439 0.81413 0.76608 0.29724 0.83698 0.88615 0.85173 -0.08103 -0.07320 0.04634 1.17432 0.81414 0.74367 0.54259 0.91808 0.86884 0.84505 0.14729 0.16765 0.21230 1.17431 0.81411 0.74446 0.53132 0.91125 0.87808 0.84708 0.05444 0.19591 0.22834 1.17436 0.81409 0.74771 0.54917 0.91738 0.87232 0.83180 0.12208 0.20409 0.20695 1.17434 0.81404 0.74789 0.55426 0.92445 0.87521 0.82458 0.11177 0.18181 0.19845 1.17433 0.81419 0.75718 0.32421 0.81254 0.90291 0.87086 -0.07967 -0.03183 -0.00883 1.17442 0.81414 0.76737 0.31005 0.87441 0.89629 0.79377 -0.11633 -0.14621 0.17526 1.17433 0.81414 0.74534 0.54358 0.90011 0.92309 0.80626 0.07108 0.20182 0.27020 1.17432 0.81414 0.74822 0.52607 0.93983 0.89321 0.80004 0.16368 0.06773 0.26249 1.17443 0.81416 0.75704 0.51055 0.92825 0.91576 0.75577 0.11890 -0.02252 0.24537 1.17443 0.81413 0.75590 0.52470 0.91109 0.93390 0.75394 -0.04483 0.14783 0.24641 1.17438 0.81423 0.75008 0.52418 0.91634 0.91085 0.78773 0.09098 0.04812 0.25781 0.51899 0.26377 0.51332 0.26887 0.51306 0.28576 0.51302 0.29704 0.51514 0.25698 0.51582 0.29835 0.51467 0.27754 0.51481 0.28461 0.51268 0.28136 0.51339 0.29455 0.51523 0.28296 0.50100 0.21651 0.51609 0.27111 0.51795 0.25021 0.51580 0.25726 0.51579 0.22315 0.49940 0.21168 0.51600 0.26700 0.51578 0.22251 0.51677 0.26396 0.51683 0.26488 0.51619 0.25999 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 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 H -0.459169 -0.521797 -0.049014 -0.470460 -0.418984 -0.413685 -0.394527 -0.377115 0.481187 -0.433949 -0.379304 -0.439941 -0.406800 0.464103 0.456842 -0.449960 -0.389718 -0.197720 -0.217503 -0.274689 0.217237 0.217810 0.201180 0.189939 0.227878 0.185823 0.207788 0.200580 0.205961 0.192054 0.201810 0.282487 0.212797 0.231836 0.226939 0.261067 0.288925 0.216999 0.261710 0.219268 0.218288 0.223824 0.00000 -1.33852100e+00 -3.66472714e-01 3.11791092e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4022 -0.9315 0.0792 3.5283 -107.2966 -110.2857 -124.3454 -4.1733 -0.1859 -4.8943 6.6793 3.6902 -10.3695 -4.1733 -0.1859 -4.8943 -0.0250 -20.7579 0.7416 37.3525 -26.8467 -12.3673 -12.7164 -5.5937 12.4177 6.4550 -11319.2199 -1129.9462 -470.7394 7.9533 -40.6328 50.7739 -14.5650 15.6474 -1.4248 -2027.8320 -2175.5714 -275.6886 -16.0576 10.2373 -1.8871 0 -807.5225951 9.063E-9 1.437E-5 4.9659054,2.7435642,-7.7094695,-3.1027571,-0.1382435,-3.6388269 C01 [X(C18H22N2)] -1.338521 -0.3664727 0.0311791 @ 0.000008940 0.000022201 0.000016607 -0.000002583 -0.000003096 -0.000001588 -0.000005900 -0.000048284 -0.000041904 0.000020177 0.000006969 0.000001459 0.000001134 0.000041357 0.000043355 0.000003094 -0.000007278 -0.000010045 0.000002013 0.000003764 -0.000003370 -0.000006679 -0.000013220 0.000021573 -0.000026179 -0.000018819 -0.000015638 -0.000001106 -0.000016792 -0.000006463 0.000043855 0.000013890 -0.000006162 -0.000006772 0.000005405 -0.000020177 -0.000031757 0.000008618 -0.000009094 0.000007383 -0.000004668 -0.000007742 0.000005501 -0.000013802 0.000003183 0.000003342 0.000015045 -0.000007300 0.000010599 0.000029484 0.000008576 0.000002504 0.000014871 0.000008981 -0.000013170 -0.000017440 0.000019551 0.000005338 -0.000006179 -0.000000396 -0.000001071 0.000019547 0.000003900 -0.000000041 0.000023652 -0.000005412 -0.000000320 0.000014738 0.000004215 -0.000002563 -0.000013321 0.000009618 -0.000012905 -0.000008130 0.000003742 -0.000001606 -0.000002762 -0.000006698 0.000003656 -0.000006636 0.000000025 -0.000003574 -0.000027841 0.000023390 -0.000002368 -0.000018639 0.000000206 0.000007645 -0.000006877 0.000007581 -0.000001735 -0.000013139 -0.000004751 0.000001083 -0.000002016 -0.000009035 0.000004825 -0.000004464 -0.000024580 -0.000005861 0.000006470 0.000015865 0.000007550 -0.000001864 -0.000018018 0.000007055 0.000009493 0.000009263 0.000001152 0.000006559 -0.000025533 -0.000003203 0.000008600 -0.000018550 -0.000004620 -0.000010404 0.000006224 -0.000004444 0.000006559 -0.000000478 0.000001441 0.000000878 0.000017963 -0.000009828 0.000007569 0.000017657 244.2059999999999 AuxInfo=1/0/N:20,8,18,19,6,7,16,17,4,5,12,13,10,11,15,3,14,9,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s9;s9;s10;s11;s2s12s13;s2;s15;s15;s16;s17;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000092093 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:20,8,18,19,6,7,16,17,4,5,12,13,10,11,15,3,14,9,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s9;s9;s10;s11;s2s12s13;s2;s15;s15;s16;s17;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6010.inp" -scrdir="/scratch/" chk=000092093-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 000092093 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 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 1 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 1.0078250 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 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| 0.000236 0.000047 0.068683 0.026647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.485274e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1406.9225751269 244 568 244 72 72 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 0 244.2059999999999 AuxInfo=1/0/N:20,8,18,19,6,7,16,17,4,5,12,13,10,11,15,3,14,9,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s9;s9;s10;s11;s2s12s13;s2;s15;s15;s16;s17;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.701661 0.000000 1.472168 6.694554 0.000000 2.469658 8.045270 1.551147 0.000000 2.522956 7.103038 1.559817 2.549535 0.000000 3.098398 8.774352 2.581418 1.549301 2.991087 0.000000 3.123704 7.901802 2.573691 2.978293 1.546198 2.554586 0.000000 3.711133 9.075951 3.014477 2.555609 2.557660 1.547905 1.548136 0.000000 1.398680 4.304359 2.551160 3.798192 3.303169 4.481983 4.052571 4.940625 0.000000 2.444653 3.747545 3.835350 4.873686 4.560429 5.318558 5.014386 5.855372 1.427582 0.000000 2.480547 3.785057 3.024736 4.484499 3.493164 5.400339 4.593467 5.664414 1.426453 2.438994 0.000000 3.736015 2.450972 5.017229 6.179252 5.615744 6.696350 6.161597 7.145666 2.467938 1.404933 2.813504 0.000000 3.762736 2.501545 4.433892 5.879082 4.805099 6.767534 5.841914 7.002964 2.469834 2.813205 1.409610 2.433412 0.000000 4.280228 1.424065 5.289167 6.633153 5.747465 7.352944 6.547186 7.676506 2.882022 2.463375 2.464418 1.422416 1.419260 0.000000 6.724296 1.407413 7.551954 8.991895 7.765302 9.759522 8.625561 9.910917 5.337962 4.981753 4.547258 3.755119 3.156437 2.556178 0.000000 8.036049 2.434291 8.890837 10.300708 9.167914 11.102780 10.044055 11.310157 6.641888 6.180340 5.877417 4.868733 4.473407 3.792475 1.427422 0.000000 6.764892 2.492216 7.391879 8.909886 7.335552 9.654356 8.207259 9.597542 5.458516 5.383855 4.476491 4.372095 3.201293 3.104468 1.425785 2.451171 0.000000 9.158439 3.731713 9.902579 11.363378 10.039286 12.182742 10.941985 12.278067 7.780550 7.431637 6.884743 6.157674 5.484517 5.005660 2.465449 1.408284 2.827311 0.000000 8.072185 3.766185 8.589069 10.126238 8.408926 10.887243 9.295753 10.731549 6.803358 6.787489 5.739960 5.774873 4.509809 4.507464 2.458028 2.813699 1.410618 2.435073 0.000000 9.189124 4.267062 9.781468 11.297800 9.713493 12.099154 10.619333 12.028930 7.865359 7.709095 6.840230 6.555449 5.513757 5.310815 2.860890 2.453781 2.462363 1.415679 1.414683 0.000000 2.099265 6.500191 1.110183 2.167957 2.184292 3.515717 3.516053 3.979732 2.748028 4.122731 2.776469 5.128265 4.125458 5.157984 7.279347 8.567176 7.120629 9.537251 8.267709 9.415927 0.000000 2.668860 8.035431 2.186318 1.107275 3.510891 2.201256 3.988347 3.521691 3.907280 4.827005 4.686624 6.123245 6.009211 6.655260 9.076962 10.314036 9.158158 11.446730 10.422151 11.509049 2.519193 0.000000 3.406159 8.771901 2.166420 1.107697 2.808018 2.172226 3.372849 2.819566 4.637521 5.828516 5.078774 7.074688 6.473295 7.379906 9.624884 10.933069 9.446616 11.927653 10.588548 11.783066 2.423098 1.781174 0.000000 3.451308 7.885893 2.180976 2.825037 1.109981 3.398935 2.185660 2.838740 4.230638 5.562678 4.199196 6.572532 5.481487 6.567665 8.449123 9.834218 7.925730 10.627910 8.901156 10.218995 2.440813 3.828854 2.629276 0.000000 2.740968 6.333427 2.194162 3.508328 1.106211 3.994621 2.188494 3.516026 3.032585 4.258118 2.905514 5.100771 4.061313 5.048889 6.873065 8.286348 6.338412 9.088795 7.366884 8.695762 2.548749 4.350843 3.816770 1.782389 0.000000 2.850513 8.352128 2.897580 2.201044 3.436287 1.110782 2.854628 2.181396 4.156974 4.724850 5.293519 6.121228 6.575493 6.954372 9.422400 10.738878 9.426195 11.877990 10.713788 11.881842 3.909648 2.531785 3.099894 4.108303 4.264864 0.000000 4.083990 9.776054 3.529177 2.183416 3.987315 1.106969 3.516222 2.193946 5.480097 6.264033 6.410964 7.658247 7.782945 8.357286 10.794604 12.119037 10.725322 13.220739 11.964003 13.163937 4.331289 2.533146 2.482982 4.211595 5.035628 1.770731 0.000000 4.119134 8.412185 3.529970 3.984350 2.185910 3.515635 1.106866 2.192448 4.878460 5.817172 5.236407 6.846969 6.382667 7.124294 9.000103 10.427278 8.426204 11.221267 9.403670 10.771821 4.346426 5.036135 4.200003 2.507850 2.523704 3.858200 4.359491 0.000000 2.834680 7.338901 2.849050 3.388405 2.176102 2.837578 1.108836 2.184241 3.617672 4.321247 4.372783 5.459839 5.518893 6.006204 8.136463 9.540631 7.813661 10.492732 8.962486 10.249104 3.868902 4.223077 4.055024 3.094029 2.493786 2.689094 3.853669 1.777481 0.000000 4.432377 9.769635 3.421077 2.835927 2.834439 2.178302 2.181188 1.110060 5.654646 6.709039 6.193157 7.971869 7.555684 8.373685 10.530381 11.933547 10.133586 12.844644 11.202648 12.523389 4.184620 3.845551 2.647778 2.664210 3.841586 3.090549 2.493199 2.504743 3.095687 0.000000 4.489729 9.723637 4.020529 3.516979 3.518560 2.192551 2.194087 1.107169 5.676869 6.415136 6.507425 7.702686 7.793988 8.346059 10.578745 11.977725 10.270401 12.953496 11.404458 12.706053 5.036063 4.366809 3.831167 3.848399 4.358122 2.489497 2.545066 2.535793 2.510443 1.780254 0.000000 1.019371 6.208651 2.141379 2.559848 3.134188 2.770154 3.291846 3.594321 2.073340 2.594621 3.374875 3.994705 4.542300 4.817344 7.331914 8.609753 7.472415 9.791871 8.814565 9.898242 2.932733 2.606424 3.639462 4.082695 3.503672 2.196978 3.672523 4.342807 2.819795 4.462711 4.192662 0.000000 2.673321 4.615539 4.144976 4.894700 4.933392 5.088946 5.108138 5.744856 2.186806 1.097808 3.438444 2.166148 3.910928 3.450777 5.901878 7.033413 6.368017 8.319493 7.769131 8.658222 4.623940 4.764566 5.943575 5.979489 4.815531 4.310701 5.947494 5.968738 4.301552 6.693461 6.164227 2.380908 0.000000 2.746473 4.657034 2.711964 4.195329 3.019919 5.259364 4.364983 5.412816 2.192781 3.441292 1.094292 3.907492 2.158406 3.442079 5.223869 6.537687 4.944428 7.415921 6.063478 7.223313 2.205879 4.521503 4.569565 3.482387 2.446860 5.380023 6.239066 4.935813 4.412877 5.758003 6.355039 3.753524 4.358959 0.000000 4.608744 2.666293 5.971138 7.032520 6.576705 7.423949 6.975227 7.909800 3.454966 2.165508 3.910651 1.097333 3.431193 2.182093 3.985900 4.885909 4.802969 6.214438 6.150282 6.771230 6.150351 6.914849 7.983776 7.572826 6.087116 6.731279 8.345567 7.651329 6.171298 8.802323 8.367407 4.686211 2.481419 5.004679 0.000000 4.639301 2.754258 5.072054 6.543783 5.314748 7.533114 6.478683 7.683867 3.450789 3.906562 2.163177 3.430889 1.094221 2.180676 2.933876 4.166510 2.730070 4.978655 3.858663 4.865047 4.594004 6.712642 6.999737 5.824550 4.493275 7.452875 8.540642 6.917990 6.280108 8.124561 8.525805 5.497401 5.004181 2.463044 4.344618 0.000000 6.166344 1.021021 7.276755 8.532112 7.815206 9.225491 8.549307 9.641941 4.800714 4.002356 4.499575 2.629598 3.326493 2.078966 2.063637 2.560014 3.359350 3.957662 4.510494 4.767521 7.115165 8.415741 9.318794 8.643544 7.120402 8.715895 10.185991 9.123753 7.918840 10.389840 10.251416 6.551206 4.705752 5.436559 2.466150 3.670455 0.000000 8.287708 2.648838 9.242829 10.574694 9.674184 11.378723 10.530384 11.715757 6.899067 6.282193 6.283236 4.927222 4.918344 4.047935 2.186123 1.098075 3.446835 2.174815 3.911750 3.446172 8.925788 10.479865 11.258044 10.385380 8.866285 10.949824 12.356536 11.000612 9.978344 12.383921 12.372445 8.779712 7.040928 7.026744 4.772152 4.755616 2.342702 0.000000 5.959674 2.752979 6.511612 8.047684 6.333471 8.739750 7.175649 8.595469 4.729082 4.820140 3.733380 4.025455 2.650394 2.838851 2.188133 3.446938 1.093451 3.920142 2.172547 3.447354 6.305250 8.384943 8.567514 6.924682 5.309313 8.551591 9.823507 7.354624 6.812597 9.115689 9.260992 6.695077 5.817640 4.142533 4.622387 2.284495 3.734023 4.357497 0.000000 10.142360 4.600070 10.914590 12.354037 11.102282 13.191859 12.011618 13.330892 8.756598 8.343034 7.890381 7.029696 6.482801 5.939083 3.452496 2.166986 3.923576 1.096310 3.433149 2.181762 10.526577 12.389570 12.924937 11.690408 10.165201 12.865520 14.217636 12.307593 11.547616 13.906062 14.006086 10.751702 9.192765 8.432456 6.988765 5.982181 4.645970 2.491691 5.016366 0.000000 8.339336 4.652071 8.711142 10.261541 8.346746 10.990389 9.213283 10.690644 7.163073 7.300872 6.044614 6.425889 4.969780 5.181601 3.444647 3.910172 2.165050 3.431977 1.096540 2.178634 8.401733 10.660633 10.648342 8.751436 7.268582 10.893380 12.073666 9.199206 8.958730 11.091122 11.353436 9.122519 8.291038 6.217821 6.887427 4.264583 5.473120 5.008238 2.484685 4.344997 0.000000 10.186026 5.361865 10.712493 12.240531 10.567609 13.048126 11.478338 12.913979 8.885116 8.774965 7.815776 7.638990 6.521880 6.389270 3.955764 3.447064 3.454150 2.186697 2.186437 1.094882 10.324506 12.486179 12.680576 11.016017 9.527407 12.865961 14.117401 11.564404 11.145287 13.367897 13.590363 10.918181 9.728933 8.123763 7.852180 5.808541 5.842606 4.351224 4.349885 2.522144 2.518561 0.000000 C18H22N2 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 0 244.2059999999999 AuxInfo=1/0/N:20,8,18,19,6,7,16,17,4,5,12,13,10,11,15,3,14,9,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s9;s9;s10;s11;s2s12s13;s2;s15;s15;s16;s17;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0325879 0.1140702 0.1074926 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= 11204 LenP2D= 35378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.81D-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= 230 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -807.158378202644 -807.269864269254 -0.111486066610 -807.489286163222 -0.219421893968 -807.480598910561 0.008687252660 -807.519784999098 -0.039186088537 -807.521953813477 -0.002168814379 -807.522047614755 -0.000093801278 -807.522089609218 -0.000041994463 -807.522612266074 -0.000522656856 -807.522612423623 -0.000000157549 -807.522613691596 -0.000001267972 -807.522614423034 -0.000000731438 -807.522614491000 -0.000000067966 -807.522614492543 -0.000000001544 -807.522614492856 -0.000000000313 -807.522614492971 -0.000000000115 -807.522614492975 -0.000000000004 -807.522614493 17 8.031649417457e+02 -4.688762624827e+03 1.671152493462e+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=454086304. 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= 1.24D-14 1.00D-09 XBig12= 7.71D+02 2.16D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.41D+02 2.48D+00. 126 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 4.14D-01 6.29D-02. 126 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.55D-04 8.40D-04. 69 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.35D-08 1.65D-05. 6 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.42D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.10D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 581 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.520 -16.785 192.956 -1.556 11.516 127.852 579.776 -33.667 387.191 -4.984 46.147 221.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3336.500S 2017-06-20T06:14:33.000+02:00 -14.01270 -14.00039 -9.93964 -9.93654 -9.93592 -9.93074 -9.89886 -9.89858 -9.89713 -9.89495 -9.89471 -9.89378 -9.89363 -9.89261 -9.89191 -9.89166 -9.88936 -9.88922 -9.88799 -9.88556 -0.85609 -0.84775 -0.76514 -0.75175 -0.73533 -0.68041 -0.67229 -0.66912 -0.66279 -0.65591 -0.62727 -0.56577 -0.55842 -0.54803 -0.54496 -0.52938 -0.51872 -0.49281 -0.47652 -0.46993 -0.45790 -0.43243 -0.42719 -0.41871 -0.39627 -0.39441 -0.38939 -0.38222 -0.37576 -0.37183 -0.36663 -0.36105 -0.34826 -0.34545 -0.33665 -0.33339 -0.33306 -0.32461 -0.31998 -0.30504 -0.30340 -0.29499 -0.28873 -0.28243 -0.27702 -0.26448 -0.26294 -0.23771 -0.21661 -0.21291 -0.18164 -0.13884 -0.02987 -0.02468 -0.02220 0.00970 0.05621 0.07068 0.08835 0.09051 0.10149 0.10675 0.10733 0.10890 0.11069 0.11834 0.12276 0.12866 0.14252 0.14466 0.14821 0.15259 0.15493 0.15817 0.17074 0.17303 0.17407 0.17927 0.18042 0.18172 0.18435 0.19605 0.20200 0.20245 0.20651 0.21583 0.21783 0.22244 0.22884 0.23187 0.24170 0.24452 0.25327 0.27254 0.27848 0.28321 0.28714 0.29314 0.29549 0.29943 0.30504 0.30711 0.31611 0.32504 0.32616 0.33364 0.34201 0.34517 0.34752 0.35101 0.35806 0.36130 0.36800 0.37477 0.38013 0.38555 0.39079 0.39331 0.40102 0.40538 0.40708 0.41356 0.41576 0.42273 0.42554 0.43481 0.43738 0.44028 0.44645 0.45011 0.45446 0.46518 0.47308 0.48061 0.48786 0.49262 0.49847 0.50456 0.51264 0.52558 0.53943 0.55230 0.57421 0.59017 0.60975 0.62367 0.63066 0.63724 0.63918 0.65384 0.66238 0.66966 0.67499 0.68055 0.71176 0.71459 0.72903 0.74191 0.76305 0.83585 0.85122 0.85959 0.88369 0.90376 0.91556 0.92207 0.92765 0.93734 0.94978 0.96168 0.96822 0.98118 0.98304 0.99118 1.01235 1.02345 1.03658 1.04230 1.05757 1.07802 1.08813 1.10692 1.11230 1.12151 1.13982 1.14044 1.14915 1.17764 1.18903 1.20229 1.21769 1.22087 1.25276 1.27246 1.29342 1.31748 1.33210 1.37931 1.39516 1.44201 1.49158 1.50267 1.52653 1.62161 22.29232 22.33658 22.46866 22.55535 22.56393 22.56967 22.58705 22.59511 22.60652 22.64339 22.64790 22.65832 22.66763 22.68452 22.68611 22.72946 22.78443 22.79493 31.54949 31.58413 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 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 H -0.459171 -0.521815 -0.048989 -0.470664 -0.418873 -0.413513 -0.394640 -0.377156 0.481191 -0.433921 -0.379348 -0.439946 -0.406768 0.464087 0.456877 -0.449968 -0.389714 -0.197731 -0.217497 -0.274678 0.217230 0.217833 0.201223 0.189932 0.227870 0.185800 0.207775 0.200597 0.205987 0.192065 0.201809 0.282484 0.212796 0.231845 0.226945 0.261053 0.288929 0.216994 0.261703 0.219269 0.218283 0.223818 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 N N C C C C C C C C C C C C C C C C C C -0.176687 -0.232886 0.168241 -0.051608 -0.001071 -0.019938 0.011943 0.016718 0.481191 -0.221125 -0.147504 -0.213001 -0.145715 0.464087 0.456877 -0.232974 -0.128010 0.021538 0.000786 -0.050859 0.00000 1.33430785e+00 -3.82278889e-01 -1.92607608e-02 3.62520003e+02 -1.67847590e+01 1.92956287e+02 -1.55567476e+00 1.15162794e+01 1.27851608e+02 -3.4495 -0.0008 -0.0003 -0.0002 2.8609 15.4904 31.4443 39.7278 46.0203 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 31.0670 38.9012 43.1484 68.3718 77.2608 100.5663 128.7367 178.7332 200.9561 213.1485 234.6748 296.3541 310.7516 330.6504 344.0389 371.2262 379.6779 406.9486 412.5240 442.6712 458.4458 463.0419 482.8073 503.0908 510.5707 567.6841 608.5594 614.6456 626.4473 656.0760 691.9629 707.2607 750.0639 773.0528 784.2857 795.8806 800.1563 810.3972 818.1950 826.4778 851.7170 863.0198 867.2156 879.5138 881.7831 920.3256 926.0112 939.5206 960.1058 977.3936 979.8667 992.7569 1006.6496 1009.8445 1023.8840 1046.6091 1058.0096 1085.4903 1090.0727 1113.1214 1124.7434 1150.8569 1165.2104 1168.3511 1186.0673 1191.5398 1227.0422 1243.3209 1260.1853 1268.3318 1270.2879 1277.6879 1304.6940 1315.3682 1325.2926 1331.7262 1332.6217 1338.0517 1355.8309 1356.0396 1360.6912 1373.7850 1383.6693 1425.0205 1434.9979 1455.1701 1461.8033 1465.7324 1469.8997 1472.2839 1483.2509 1488.3258 1515.3579 1520.8327 1583.0404 1593.2002 1619.0110 1643.6739 2955.9477 2959.3176 2964.5528 2972.9412 2977.1944 2987.0945 3026.3300 3029.1480 3037.0156 3041.0670 3047.4165 3104.7928 3107.0371 3124.1817 3130.5744 3136.1670 3141.4130 3157.7146 3163.8373 3170.1541 3541.9266 3566.0177 3.9457 4.5577 4.3284 3.6645 3.4058 3.8633 4.8369 4.2332 2.5929 4.4309 2.9462 2.8921 4.0907 2.7885 1.1412 1.8680 2.8048 2.9445 3.0546 2.4909 1.5825 3.0937 2.2352 2.5938 2.4384 4.9368 4.9093 4.6795 4.5047 3.8525 1.9752 3.6388 1.7567 1.5483 2.9256 3.1084 1.3892 2.2559 2.3192 1.3083 2.4611 1.9178 4.7578 2.0901 1.5455 1.3623 1.4039 1.3395 1.3539 1.3404 4.8709 2.8678 2.0002 2.7466 2.1414 1.4972 1.7543 1.5685 1.7477 1.0908 1.3319 1.8060 2.0758 1.0571 1.1084 1.1393 2.6343 1.3308 1.2729 1.3920 1.3899 1.5911 1.6752 1.7315 1.3958 1.4258 1.4992 1.4527 1.4224 1.6290 1.4335 3.1174 4.8409 3.5632 2.2083 1.1005 1.1139 1.2499 1.3090 1.1391 1.2990 1.8858 1.9923 3.3264 5.4860 3.9269 6.2515 6.6832 1.0783 1.0667 1.0614 1.0644 1.0627 1.0665 1.0938 1.0983 1.0979 1.1026 1.1028 1.0865 1.0873 1.0862 1.0965 1.0930 1.0871 1.0949 1.0969 1.0977 1.0753 1.0761 0.0022 0.0041 0.0047 0.0101 0.0120 0.0230 0.0472 0.0797 0.0617 0.1186 0.0956 0.1497 0.2327 0.1796 0.0796 0.1517 0.2382 0.2873 0.3063 0.2876 0.1960 0.3908 0.3070 0.3868 0.3745 0.9374 1.0712 1.0416 1.0416 0.9770 0.5572 1.0724 0.5823 0.5452 1.0603 1.1601 0.5240 0.8729 0.9147 0.5265 1.0519 0.8416 2.1082 0.9526 0.7080 0.6798 0.7093 0.6966 0.7353 0.7544 2.7554 1.6653 1.1942 1.6503 1.3226 0.9663 1.1570 1.0889 1.2235 0.7963 0.9928 1.4093 1.6605 0.8502 0.9187 0.9530 2.3369 1.2120 1.1910 1.3193 1.3214 1.5304 1.6801 1.7651 1.4444 1.4898 1.5687 1.5324 1.5406 1.7649 1.5637 3.4664 5.4606 4.2632 2.6792 1.3730 1.4024 1.5821 1.6664 1.4548 1.6838 2.4612 2.6955 4.5330 8.1001 5.8727 9.6546 10.6381 5.5513 5.5042 5.4960 5.5427 5.5498 5.6065 5.9023 5.9378 5.9662 6.0080 6.0338 6.1709 6.1845 6.2465 6.3313 6.3336 6.3210 6.4325 6.4692 6.4999 7.9478 8.0628 1.1123 0.2406 1.0667 0.3322 1.2050 0.0913 1.8155 1.4619 0.4339 3.8320 3.1463 5.0071 0.5360 9.7842 71.9356 7.2306 25.1430 2.7786 1.3532 19.0600 125.7089 1.7381 2.6528 11.3632 8.9911 6.8888 3.9743 6.2858 0.7860 4.4934 41.5764 3.1802 81.1842 2.9868 23.0023 1.6445 1.0625 33.3591 37.1123 9.1022 1.8887 7.6391 3.8332 4.2067 6.8561 0.4392 11.8900 0.8465 0.4561 0.6865 8.7316 1.2922 12.2563 2.1666 11.0718 1.6539 1.0889 10.0572 0.8483 1.3252 12.7932 4.4588 16.8694 1.8297 2.4711 18.7854 5.1953 5.9156 3.3556 24.7513 14.2692 36.7547 41.0285 205.0290 1.2491 2.8007 1.2931 0.1057 3.3350 3.9325 9.9741 27.3402 65.8677 4.4899 56.5933 11.2785 9.1790 19.7356 15.7398 31.4036 62.1884 86.0733 50.6522 912.1221 1.1469 18.1125 247.3127 53.9017 11.2610 26.4478 44.8801 28.2836 28.9537 61.7120 101.1164 61.3365 19.9002 5.4427 144.1091 29.4061 14.3214 3.6282 24.9163 32.2478 37.4039 31.1372 9.6583 10.2050 16.6607 46.0027 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 1 -0.01 0.05 -0.11 -0.02 -0.01 0.03 -0.01 -0.02 -0.03 -0.04 -0.08 0.01 0.07 0.02 0.04 0.02 -0.04 0.05 0.13 0.06 0.08 0.10 0.00 0.12 -0.01 0.04 -0.10 -0.02 0.00 -0.04 -0.01 0.08 -0.14 -0.02 -0.01 0.00 -0.01 0.07 -0.11 -0.02 0.01 -0.03 -0.02 -0.02 0.03 0.00 -0.01 0.19 -0.05 -0.04 -0.13 -0.01 -0.01 0.19 -0.05 -0.04 -0.13 -0.03 -0.03 0.03 -0.05 -0.05 -0.04 -0.10 -0.10 -0.04 -0.05 -0.13 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