Gaussian 09 GINC-KIMIK2070 CBGUSER 000216986 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.2166999999999 0 1 AuxInfo=1/0/N:21,20,18,19,13,14,16,17,11,12,7,8,5,6,15,9,4,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1s2;;s3s4;s1s4;s1;s2s7;s4;s2;s9;s9;s10;s10;;s11s15;s12s15;s13;s14;s18s19;s15;s5;s6;s7;s8;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3649.inp" -scrdir="/scratch/" chk=000216986.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 000216986 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 4 4 4 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 21 21 21 3 6 7 3 8 10 5 5 6 9 22 23 8 24 25 11 12 13 14 16 26 17 27 18 28 19 29 16 17 21 30 31 20 32 20 33 34 35 36 37 1.4324 1.3951 1.4101 1.4124 1.4261 1.4265 1.3934 1.4331 1.4078 1.462 1.0675 1.0698 1.3817 1.0741 1.0766 1.4058 1.4056 1.4079 1.4085 1.3949 1.0895 1.3952 1.089 1.3952 1.0902 1.3959 1.0873 1.4042 1.4039 1.4948 1.0878 1.0877 1.3989 1.0905 1.3984 1.0903 1.0878 1.1001 1.0979 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 3 3 8 1 1 2 5 5 6 3 3 4 1 1 4 1 1 8 2 2 7 4 4 11 2 2 13 9 9 16 9 9 17 10 10 18 10 10 19 16 16 17 11 11 15 12 12 15 13 13 20 14 14 20 18 18 19 15 15 15 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 6 7 7 8 10 10 2 5 5 6 9 9 4 22 22 4 23 23 8 24 24 7 25 25 11 12 12 13 14 14 16 26 26 17 27 27 18 28 28 19 29 29 17 21 21 15 30 30 15 31 31 20 32 32 20 33 33 19 34 34 35 36 37 36 37 37 109.0028 109.256 141.7351 107.2294 126.6467 126.0974 106.5686 108.4927 144.9228 110.1029 124.8664 125.0307 106.0425 127.9488 126.0084 106.3577 123.6845 129.9508 106.9316 123.1485 129.9198 110.0143 121.4886 128.4922 120.3337 120.5035 119.1628 119.7714 119.6834 120.5452 120.4062 119.6277 119.9647 120.4044 119.73 119.8635 119.222 120.6423 120.1333 119.1701 120.9329 119.8919 119.3351 120.3219 120.3388 120.3469 119.689 119.964 120.3445 119.681 119.9744 120.6289 119.465 119.9057 120.6502 119.4642 119.885 119.7827 120.095 120.1222 110.5992 112.2749 112.2899 107.2072 107.2186 106.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 3 3 7 7 3 3 6 6 8 8 10 10 3 3 10 10 3 3 8 8 1 1 2 2 6 6 9 9 5 5 9 9 5 5 6 6 1 1 24 24 4 4 12 12 4 4 11 11 2 2 14 14 2 2 13 13 9 9 26 26 9 9 27 27 10 10 28 28 10 10 29 29 17 17 21 21 16 16 21 21 16 16 16 17 17 17 13 13 32 32 14 14 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 3 3 3 3 6 6 6 6 7 7 7 7 3 3 3 3 8 8 8 8 10 10 10 10 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 20 20 2 5 2 5 4 23 4 23 8 24 8 24 1 5 1 5 7 25 7 25 13 14 13 14 4 22 4 22 3 22 3 22 1 23 1 23 11 12 11 12 2 25 2 25 16 26 16 26 17 27 17 27 18 28 18 28 19 29 19 29 15 30 15 30 15 31 15 31 20 32 20 32 20 33 20 33 11 30 11 30 12 31 12 31 35 36 37 35 36 37 19 34 19 34 18 34 18 34 179.2816 0.3543 -0.024 -178.9513 -0.1995 -179.32 178.742 -0.3786 -0.0512 -179.9634 -178.991 1.0968 0.0875 178.3171 178.2964 -3.4741 -0.1236 179.1385 -178.3451 0.917 -21.3548 158.6952 156.5278 -23.4222 -0.3533 179.8218 -178.564 1.6111 0.2365 -179.9342 -179.8032 0.0261 -0.0215 179.0239 -179.9817 -0.9363 -40.5237 139.4867 139.4308 -40.5588 0.1075 -179.0885 -179.9884 0.8156 -179.9457 -0.3775 0.044 179.6122 179.9811 -0.5428 -0.0086 179.4675 179.8828 -0.6759 -0.1676 179.2738 179.832 -0.9965 -0.1176 179.0538 -0.0917 179.7958 -179.6584 0.2291 0.0208 179.9484 -179.4547 0.4729 0.3122 -179.9105 -179.1321 0.6452 0.2632 179.9927 -178.9171 0.8124 0.1026 -179.7845 179.3574 -0.5298 -0.0672 -179.9947 -179.3218 0.7508 -89.4523 30.249 150.8219 89.7949 -150.5038 -29.9309 -0.1703 179.8776 -179.9466 0.1013 -0.1222 179.8299 -179.8505 0.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10511 LenP2D= 33681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.54D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00827 0.01088 0.01359 0.01519 0.01539 0.01597 0.01620 0.01699 0.01779 0.01790 0.01813 0.01837 0.01933 0.01994 0.02012 0.02028 0.02053 0.02059 0.02066 0.02079 0.02088 0.02094 0.02102 0.02106 0.02110 0.02117 0.02128 0.02131 0.02145 0.02189 0.04076 0.07149 0.07237 0.15243 0.15704 0.15962 0.15988 0.15993 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16002 0.16006 0.16012 0.16035 0.16352 0.21979 0.22001 0.22004 0.22966 0.23023 0.23233 0.23740 0.24289 0.24767 0.24995 0.24997 0.25000 0.25145 0.26102 0.27320 0.32832 0.33588 0.33715 0.33921 0.34101 0.34754 0.34788 0.34819 0.34892 0.34965 0.35071 0.35075 0.35115 0.35361 0.36427 0.36764 0.37228 0.37350 0.38020 0.39020 0.39119 0.40959 0.41329 0.41360 0.41474 0.41596 0.41676 0.42454 0.43878 0.44534 0.44782 0.44827 0.44990 0.45503 0.45634 0.45959 0.46396 0.46834 0.47579 0.50693 RFO step: Lambda=-2.60251235D-07. 1 2 3 0.00208296 0.00000212 0.00000000 0.00000143 0.00000054 0.00000054 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.66888 2.63667 2.66071 2.66875 2.68376 2.68760 2.64647 2.74504 2.67176 2.78942 2.05208 2.05239 2.61014 2.04989 2.04960 2.68828 2.68972 2.68289 2.68454 2.66432 2.07087 2.66284 2.07165 2.66487 2.06500 2.66338 2.06842 2.68089 2.68215 2.87063 2.07357 2.07358 2.67121 2.07039 2.67324 2.07040 2.06884 2.09372 2.08737 2.08744 1.90878 1.91296 2.46094 1.87823 2.20855 2.19634 1.85815 1.89940 2.52469 1.89433 2.19366 2.19520 1.85211 2.23025 2.20060 1.87010 2.12754 2.28413 1.86763 2.15188 2.26353 1.90779 2.12637 2.24732 2.11569 2.12041 2.04709 2.09906 2.09967 2.08445 2.11640 2.08549 2.08117 2.11695 2.08442 2.08149 2.09363 2.09517 2.09378 2.09480 2.10197 2.08601 2.05108 2.11609 2.11589 2.11765 2.08388 2.08163 2.11714 2.08390 2.08209 2.10795 2.08009 2.09509 2.10659 2.08160 2.09490 2.07889 2.10272 2.10157 1.94074 1.94664 1.94668 1.87089 1.87091 1.88428 3.11767 0.01075 0.00267 -3.10425 -0.00687 -3.09714 3.09490 0.00464 -0.00026 -3.12545 -3.10197 0.05602 -0.00399 3.08086 3.12572 -0.07262 0.00396 3.08809 -3.12585 -0.04173 -0.36438 2.77940 2.76324 -0.37616 -0.00996 -3.12940 -3.09406 0.06969 0.00579 3.12572 -3.13739 -0.01746 0.00063 3.08459 -3.13937 -0.05541 -0.33050 2.80846 2.80923 -0.33499 -0.00228 -3.08125 3.12150 0.04253 3.13958 -0.01904 0.00052 3.12509 3.13595 -0.03340 -0.00817 3.10565 -3.13762 -0.03338 0.00181 3.10605 3.13016 -0.04223 -0.00926 3.10153 0.00884 -3.14036 -3.11577 0.01822 0.00673 3.13581 -3.10715 0.02194 0.00444 3.13524 -3.09983 0.03097 0.01061 3.13738 -3.10047 0.02631 -0.01023 3.13896 3.11444 -0.01956 0.00256 -3.12654 -3.12211 0.03198 -1.56004 0.52730 2.63576 1.56400 -2.63184 -0.52339 -0.00319 3.14088 -3.13390 0.01017 -0.00436 3.13476 -3.13102 0.00810 -0.00001 -0.00003 -0.00004 -0.00007 -0.00005 0.00003 0.00005 0.00003 -0.00005 0.00000 0.00004 0.00003 0.00007 0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00004 0.00002 0.00001 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 -0.00002 0.00002 -0.00003 0.00003 0.00001 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00001 -0.00001 -0.00003 0.00001 0.00013 -0.00003 -0.00011 0.00003 0.00013 -0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00008 -0.00002 0.00006 -0.00002 0.00005 -0.00002 0.00005 -0.00004 -0.00001 0.00001 -0.00004 -0.00004 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00006 -0.00007 0.00012 0.00003 -0.00001 -0.00001 -0.00002 -0.00007 0.00008 -0.00004 0.00002 0.00002 0.00011 -0.00023 0.00012 0.00006 -0.00001 -0.00001 0.00006 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00005 -0.00004 0.00009 0.00003 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-0.00012 -0.00005 -0.00004 -0.00010 -0.00005 -0.00004 -0.00010 0.00002 0.00000 0.00004 0.00002 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00010 -0.00005 -0.00024 -0.00015 0.00009 0.00015 0.00002 -0.00011 0.00006 0.00011 0.00006 0.00015 0.00003 -0.00001 -0.00006 -0.00013 -0.00005 -0.00009 -0.00006 0.00002 -0.00002 0.00003 -0.00003 0.00008 -0.00002 0.00008 -0.00002 0.00004 -0.00002 0.00009 0.00010 0.00003 0.00001 0.00002 0.00001 0.00004 0.00004 0.00005 0.00008 -0.00001 -0.00006 0.00005 0.00011 -0.00015 0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00004 -0.00027 0.00036 0.00010 0.00013 -0.00006 0.00001 0.00009 -0.00009 -0.00010 0.00002 0.00006 -0.00021 0.00013 0.00009 -0.00005 0.00001 0.00004 -0.00002 -0.00004 0.00006 -0.00011 0.00002 0.00009 -0.00001 -0.00014 0.00014 0.00001 -0.00005 0.00003 -0.00012 0.00013 0.00000 0.00005 -0.00009 0.00004 0.00012 -0.00005 -0.00008 -0.00002 0.00003 0.00000 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00011 -0.00017 -0.00023 0.00009 -0.00003 0.00025 -0.00151 -0.00204 -0.00090 -0.00143 0.00155 -0.00149 0.00063 -0.00241 0.00101 0.00052 0.00192 0.00144 0.00045 0.00131 -0.00117 -0.00031 0.00016 0.00001 0.00177 0.00162 -0.00031 -0.00024 -0.00221 -0.00215 0.00165 -0.00086 0.00078 -0.00173 -0.00071 0.00173 -0.00088 0.00156 -0.00051 0.00291 -0.00034 0.00309 0.00150 0.00157 0.00130 0.00137 -0.00071 -0.00055 -0.00018 -0.00002 0.00007 -0.00034 0.00000 -0.00041 0.00000 -0.00008 0.00007 -0.00001 0.00005 -0.00033 -0.00002 -0.00039 -0.00007 -0.00023 -0.00001 -0.00016 -0.00005 0.00000 0.00037 0.00041 -0.00010 -0.00036 -0.00002 -0.00029 -0.00001 -0.00002 0.00037 0.00037 0.00006 0.00001 0.00021 0.00017 0.00002 -0.00002 0.00015 0.00011 0.00005 0.00032 -0.00008 0.00018 -0.00086 -0.00079 -0.00074 -0.00072 -0.00064 -0.00060 0.00006 0.00010 0.00006 0.00011 -0.00008 -0.00012 -0.00004 -0.00008 0.00018 -0.00011 -0.00006 -0.00027 -0.00015 0.00022 0.00012 -0.00010 -0.00007 0.00019 0.00011 0.00005 0.00011 0.00004 0.00000 -0.00007 -0.00011 -0.00005 -0.00009 0.00002 0.00000 0.00004 0.00001 0.00001 0.00006 0.00004 0.00004 -0.00003 0.00005 -0.00006 0.00005 0.00006 0.00005 0.00001 0.00001 0.00001 0.00004 0.00006 0.00007 0.00009 -0.00007 -0.00013 0.00017 0.00013 -0.00016 0.00001 0.00003 -0.00009 0.00008 -0.00006 0.00001 0.00004 0.00007 -0.00050 0.00048 0.00016 0.00012 -0.00008 0.00006 0.00004 -0.00010 -0.00009 0.00003 0.00007 -0.00019 0.00014 0.00005 -0.00011 -0.00003 0.00014 0.00001 0.00003 -0.00005 -0.00007 0.00011 -0.00004 -0.00006 -0.00010 0.00015 -0.00005 -0.00003 0.00008 -0.00009 0.00011 -0.00002 0.00002 -0.00005 0.00003 0.00008 -0.00001 -0.00008 -0.00004 0.00009 -0.00005 -0.00004 0.00007 -0.00002 0.00006 -0.00004 -0.00002 0.00020 -0.00004 -0.00009 -0.00002 -0.00011 0.00005 -0.00157 -0.00200 -0.00095 -0.00139 0.00157 -0.00208 0.00063 -0.00302 0.00108 0.00040 0.00202 0.00133 0.00045 0.00116 -0.00128 -0.00057 0.00021 0.00034 0.00192 0.00206 -0.00038 -0.00036 -0.00241 -0.00239 0.00158 -0.00113 0.00086 -0.00185 -0.00063 0.00201 -0.00084 0.00180 -0.00057 0.00354 -0.00036 0.00375 0.00235 0.00241 0.00210 0.00216 -0.00078 -0.00093 -0.00004 -0.00018 0.00005 -0.00007 0.00000 -0.00012 0.00012 0.00028 0.00017 0.00033 0.00000 -0.00024 -0.00002 -0.00026 0.00000 -0.00003 0.00003 -0.00001 -0.00014 -0.00014 -0.00003 -0.00002 -0.00020 -0.00034 -0.00037 -0.00050 -0.00004 -0.00006 0.00022 0.00019 0.00002 -0.00003 0.00005 0.00001 0.00012 0.00011 0.00025 0.00024 0.00005 0.00019 -0.00008 0.00006 -0.00091 -0.00082 -0.00084 -0.00077 -0.00069 -0.00071 0.00008 0.00010 0.00010 0.00012 -0.00007 -0.00010 -0.00003 -0.00005 2.66905 2.63657 2.66065 2.66848 2.68361 2.68782 2.64659 2.74495 2.67168 2.78961 2.05219 2.05244 2.61024 2.04993 2.04959 2.68821 2.68961 2.68284 2.68445 2.66434 2.07087 2.66288 2.07167 2.66488 2.06506 2.66342 2.06846 2.68086 2.68220 2.87057 2.07362 2.07364 2.67126 2.07040 2.67325 2.07041 2.06888 2.09377 2.08743 2.08752 1.90872 1.91283 2.46111 1.87836 2.20839 2.19634 1.85818 1.89932 2.52477 1.89427 2.19367 2.19524 1.85218 2.22975 2.20108 1.87025 2.12766 2.28405 1.86769 2.15193 2.26343 1.90770 2.12640 2.24739 2.11550 2.12054 2.04714 2.09895 2.09964 2.08459 2.11641 2.08552 2.08112 2.11688 2.08453 2.08145 2.09357 2.09507 2.09393 2.09475 2.10194 2.08608 2.05099 2.11620 2.11588 2.11767 2.08383 2.08166 2.11722 2.08389 2.08201 2.10791 2.08018 2.09505 2.10655 2.08167 2.09487 2.07895 2.10268 2.10155 1.94094 1.94660 1.94659 1.87088 1.87080 1.88433 3.11610 0.00874 0.00172 -3.10564 -0.00531 -3.09922 3.09553 0.00161 0.00082 -3.12506 -3.09995 0.05735 -0.00354 3.08202 3.12444 -0.07319 0.00417 3.08843 -3.12393 -0.03967 -0.36476 2.77904 2.76083 -0.37855 -0.00838 -3.13054 -3.09319 0.06783 0.00516 3.12773 -3.13824 -0.01566 0.00006 3.08813 -3.13973 -0.05166 -0.32815 2.81086 2.81134 -0.33284 -0.00307 -3.08218 3.12146 0.04235 3.13963 -0.01910 0.00052 3.12497 3.13608 -0.03312 -0.00800 3.10599 -3.13761 -0.03362 0.00179 3.10578 3.13016 -0.04226 -0.00924 3.10153 0.00869 -3.14050 -3.11580 0.01819 0.00652 3.13547 -3.10751 0.02144 0.00440 3.13518 -3.09962 0.03116 0.01063 3.13736 -3.10041 0.02631 -0.01011 3.13907 3.11469 -0.01932 0.00261 -3.12635 -3.12219 0.03203 -1.56095 0.52648 2.63491 1.56323 -2.63253 -0.52410 -0.00311 3.14098 -3.13380 0.01029 -0.00443 3.13466 -3.13105 0.00805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000020 0.009382 0.002083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.485879e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 4 4 4 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 21 21 21 3 6 7 3 8 10 5 5 6 9 22 23 8 24 25 11 12 13 14 16 26 17 27 18 28 19 29 16 17 21 30 31 20 32 20 33 34 35 36 37 1.4123 1.3953 1.408 1.4122 1.4202 1.4222 1.4005 1.4526 1.4138 1.4761 1.0859 1.0861 1.3812 1.0848 1.0846 1.4226 1.4233 1.4197 1.4206 1.4099 1.0959 1.4091 1.0963 1.4102 1.0928 1.4094 1.0946 1.4187 1.4193 1.5191 1.0973 1.0973 1.4135 1.0956 1.4146 1.0956 1.0948 1.1079 1.1046 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 3 3 6 3 3 8 1 1 2 5 5 6 3 3 4 1 1 4 1 1 8 2 2 7 4 4 11 2 2 13 9 9 16 9 9 17 10 10 18 10 10 19 16 16 17 11 11 15 12 12 15 13 13 20 14 14 20 18 18 19 15 15 15 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 6 7 7 8 10 10 2 5 5 6 9 9 4 22 22 4 23 23 8 24 24 7 25 25 11 12 12 13 14 14 16 26 26 17 27 27 18 28 28 19 29 29 17 21 21 15 30 30 15 31 31 20 32 32 20 33 33 19 34 34 35 36 37 36 37 37 109.3653 109.6045 141.0016 107.6147 126.5407 125.8408 106.4643 108.8277 144.6539 108.537 125.6873 125.7757 106.1179 127.7841 126.0849 107.1486 121.8993 130.8711 107.0074 123.2939 129.6907 109.3085 121.8321 128.7621 121.2199 121.4903 117.2896 120.267 120.3024 119.4305 121.2609 119.4898 119.2422 121.2924 119.4283 119.2604 119.956 120.0446 119.9648 120.0235 120.4339 119.5193 117.5181 121.2429 121.2318 121.3323 119.3976 119.2687 121.303 119.3984 119.2947 120.7768 119.1803 120.04 120.6987 119.2671 120.0288 119.1117 120.477 120.4111 111.1961 111.5342 111.5363 107.1943 107.1954 107.9613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 3 3 7 7 3 3 6 6 8 8 10 10 3 3 10 10 3 3 8 8 1 1 2 2 6 6 9 9 5 5 9 9 5 5 6 6 1 1 24 24 4 4 12 12 4 4 11 11 2 2 14 14 2 2 13 13 9 9 26 26 9 9 27 27 10 10 28 28 10 10 29 29 17 17 21 21 16 16 21 21 16 16 16 17 17 17 13 13 32 32 14 14 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 3 3 3 3 6 6 6 6 7 7 7 7 3 3 3 3 8 8 8 8 10 10 10 10 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 20 2 5 2 5 4 23 4 23 8 24 8 24 1 5 1 5 7 25 7 25 13 14 13 14 4 22 4 22 3 22 3 22 1 23 1 23 11 12 11 12 2 25 2 25 16 26 16 26 17 27 17 27 18 28 18 28 19 29 19 29 15 30 15 30 15 31 15 31 20 32 20 32 20 33 20 33 11 30 11 30 12 31 12 31 35 36 37 35 36 37 19 34 19 34 18 34 18 178.6291 0.6157 0.1529 -177.8606 -0.3938 -177.453 177.3248 0.2657 -0.0147 -179.0753 -177.73 3.2095 -0.2285 176.5203 179.0907 -4.1606 0.2271 176.9344 -179.0981 -2.3908 -20.8774 159.2479 158.3221 -21.5526 -0.5706 -179.3015 -177.2764 3.9927 0.3317 179.0906 -179.7594 -1.0005 0.0361 176.734 -179.8727 -3.1748 -18.9363 160.9127 160.9572 -19.1938 -0.1307 -176.5427 178.8488 2.4368 179.8848 -1.0907 0.0298 179.0542 179.677 -1.9138 -0.4684 177.9409 -179.7722 -1.9124 0.1036 177.9634 179.345 -2.4196 -0.5307 177.7047 0.5062 -179.9295 -178.5206 1.0437 0.3854 179.6689 -178.0265 1.257 0.2543 179.6359 -177.6073 1.7744 0.608 179.7589 -177.6437 1.5073 -0.5862 179.849 178.4441 -1.1208 0.1467 -179.1376 -178.8837 1.8321 -89.3836 30.2123 151.0177 89.6106 -150.7935 -29.9881 -0.183 179.959 -179.5594 0.5826 -0.2498 179.6083 -179.3943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.2166999999999 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4.681669 6.839337 6.049031 5.779921 5.223993 8.381921 8.092133 7.435724 7.071332 6.626244 7.446124 9.851493 5.490931 3.135317 0.000000 3.303427 2.195023 3.315492 5.390577 4.710283 4.690191 2.227106 1.084601 6.866547 2.834787 7.707846 7.698933 4.190779 2.795603 9.752245 9.101740 9.093517 5.168012 4.123411 5.154115 11.270809 5.387024 5.266719 2.753306 0.000000 4.766397 5.335341 4.135150 2.744601 2.766131 4.123328 6.117690 6.388785 2.181619 5.764731 1.095855 3.429139 5.251743 7.054905 3.449273 2.167539 3.903756 6.196396 7.778269 7.413440 4.726844 2.312089 4.859108 6.925034 7.407576 0.000000 4.130978 6.131802 4.792707 2.750111 4.165378 2.769548 5.284406 6.353393 2.181981 7.294423 3.428821 1.096272 7.405012 8.566275 3.449475 3.903232 2.167377 8.738986 9.737133 9.825895 4.727453 4.840519 2.403165 5.460187 7.390133 4.344018 0.000000 4.082042 2.698735 2.716003 4.065493 2.665138 4.730679 4.733287 4.072305 5.029468 2.182479 5.090207 6.299503 1.092753 3.444765 7.416855 6.357679 7.362093 2.173037 3.915736 3.441975 8.800510 2.202731 5.805550 5.800647 4.694428 4.397457 6.614736 0.000000 4.698459 2.707973 4.077030 6.319902 5.242160 6.035105 4.056242 2.716969 7.727972 2.188936 8.224804 8.824108 3.448866 1.094561 10.533368 9.627471 10.142632 3.916007 2.169025 3.440303 12.024502 5.539858 6.819250 4.788846 2.210946 7.643326 8.757011 4.356791 0.000000 6.922032 7.776409 6.508540 4.694937 5.133242 5.969705 8.317893 8.759017 3.454902 8.229678 2.170406 3.904683 7.619464 9.528896 2.176878 1.097288 3.424516 8.448665 10.197601 9.718777 2.764300 4.726430 6.405131 8.996951 9.806131 2.483910 5.000458 6.696414 10.126748 0.000000 6.499454 8.344139 6.945986 4.698152 6.006261 5.126300 7.723423 8.732524 3.455278 9.367731 3.905349 2.169713 9.243227 10.696448 2.177762 3.424545 1.097291 10.464857 11.761752 11.668680 2.765335 6.362032 4.809789 7.921079 9.792417 5.001021 2.483676 8.332193 10.988961 4.336920 0.000000 6.449275 4.628660 5.069079 6.478831 5.055764 7.191279 6.876720 5.905734 7.303596 3.438190 7.063853 8.624429 2.166922 3.917526 9.387249 8.178209 9.558682 1.095605 3.434399 2.179225 10.642788 4.370685 8.270382 7.939064 6.188213 6.180623 9.037677 2.490350 5.011594 8.248562 10.570589 0.000000 6.852558 4.630112 5.909887 8.087972 6.780266 8.107638 6.422492 5.058993 9.372060 3.439597 9.581526 10.609678 3.919034 2.167159 12.008690 10.925178 11.835690 3.434148 1.095610 2.180072 13.438749 6.708795 9.008873 7.224344 4.585954 8.803790 10.701827 5.011329 2.484459 11.226585 12.769491 4.344950 0.000000 7.555216 5.359444 6.304500 8.172404 6.729594 8.590105 7.552411 6.295818 9.220813 3.937240 9.123514 10.549500 3.447134 3.446099 11.541749 10.333687 11.611207 2.183220 2.183482 1.094783 12.860040 6.279756 9.621928 8.524614 6.165474 8.223910 10.842103 4.345956 4.342567 10.442830 12.613884 2.517300 2.517093 0.000000 8.477446 9.938760 8.553132 6.351420 7.338316 7.204937 9.813547 10.611225 4.903238 10.701737 4.356012 4.358872 10.339702 12.004327 2.179949 3.092388 3.094365 11.343500 12.873167 12.579725 1.107948 7.304926 7.153070 10.199244 11.693136 5.173888 5.189533 9.422975 12.423314 3.198959 3.206529 11.262186 13.882094 13.393726 0.000000 8.615455 9.822744 8.468141 6.376165 7.146023 7.440697 10.008678 10.659467 4.924469 10.424832 4.119843 4.614893 9.849038 11.778065 2.181627 2.729529 3.432713 10.735343 12.521000 12.052513 1.104588 6.910351 7.585624 10.523491 11.735305 4.813253 5.555093 8.856105 12.333842 2.526409 3.757339 10.501793 13.571405 12.792961 1.780792 0.000000 8.478551 10.013153 8.610382 6.377129 7.421514 7.176492 9.810107 10.650480 4.924524 10.813975 4.616858 4.117584 10.407295 12.184421 2.181681 3.432933 2.728874 11.445232 13.074508 12.746539 1.104624 7.432190 7.082194 10.160338 11.730590 5.561372 4.806101 9.412287 12.634164 3.759117 2.523314 11.328578 14.122617 13.576405 1.780834 1.786851 0.000000 0.7329207 0.1325870 0.1135300 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= 234 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10465 LenP2D= 33476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.82D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -841.619150782168 -841.660717807822 -0.041567025654 -841.864719731137 -0.204001923315 -841.900359338340 -0.035639607203 -841.954255842842 -0.053896504501 -841.959794916693 -0.005539073852 -841.960358523552 -0.000563606859 -841.960444817987 -0.000086294435 -841.960455559947 -0.000010741961 -841.960499263717 -0.000043703770 -841.960505684010 -0.000006420293 -841.960503943555 0.000001740455 -841.960506094967 -0.000002151412 -841.960506140934 -0.000000045967 -841.960506141973 -0.000000001039 -841.960506142032 -0.000000000059 -841.960506142064 -0.000000000032 -841.960506142 17 8.383332482647e+02 -4.847104277369e+03 1.721019150896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. -7.00475874e-01 -3.10020677e-01 -2.65781714e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008240252 0.008122603 0.001044333 0.003557593 -0.006752601 0.000410061 -0.002194870 -0.015026581 -0.000105622 0.004313526 -0.005162444 -0.000281354 -0.006066733 -0.005690940 -0.002767549 -0.009900237 0.009952064 0.003269071 0.000597368 0.012016425 0.000311026 0.002827745 0.004601275 -0.001999691 -0.008369237 -0.004176730 -0.000255686 0.011518500 -0.013434927 -0.001147424 -0.003966461 0.005130801 -0.002608389 0.001534007 -0.006433843 0.001869019 0.008027854 0.000141560 0.000144151 -0.000017701 -0.003663083 -0.000114174 0.006867083 0.004096092 0.001626114 -0.000679549 0.003033662 -0.001173427 0.001548095 -0.002759678 0.001151442 0.002541010 0.009176510 0.003708783 -0.009659950 -0.003443210 -0.003173892 -0.007254852 0.009259842 0.001152690 0.010363211 0.004162614 0.000003559 -0.000006161 0.013771167 0.001111891 0.005829289 -0.010179160 -0.001613183 0.000620611 -0.007878490 -0.000089929 -0.005639099 -0.002189135 0.000933796 -0.003463406 0.000985224 -0.002628727 -0.002282573 -0.003191773 0.002969089 0.001213434 -0.000895530 0.001192033 -0.000534579 -0.003802827 -0.002515368 0.002151550 0.005022282 -0.002785519 0.004852913 -0.001790321 0.003440549 0.000957333 0.002879545 0.001536040 -0.003308667 -0.000574694 -0.001417486 -0.003352531 0.003642724 0.000158263 0.004163150 -0.001269546 -0.003493202 -0.000503095 0.004332672 -0.001572061 0.001955683 -0.002011549 0.003710774 0.015026581 0.005005247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.966936519552 -841.966966796143 -0.000030276591 -841.966966757002 0.000000039141 -841.966966904618 -0.000000147616 -841.966966927899 -0.000000023281 -841.966966933775 -0.000000005876 -841.966966933871 -0.000000000096 -841.966966933900 -0.000000000029 -841.966966933880 0.000000000020 -841.966966934 9 8.376771857335e+02 -4.826458648964e+03 1.711007317746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.068060 -14.060659 -9.964116 -9.962566 -9.945975 -9.944333 -9.915660 -9.915324 -9.914864 -9.914253 -9.912291 -9.909140 -9.905531 -9.903672 -9.899923 -9.892407 -9.892121 -9.892086 -9.891655 -9.888528 -9.885010 -0.959726 -0.874627 -0.785783 -0.770224 -0.752917 -0.702156 -0.694835 -0.685401 -0.662526 -0.659398 -0.644546 -0.614613 -0.585734 -0.567515 -0.547345 -0.537709 -0.531468 -0.512027 -0.500410 -0.485106 -0.457847 -0.443488 -0.427794 -0.423502 -0.418352 -0.411388 -0.400630 -0.394902 -0.391700 -0.388893 -0.381400 -0.369672 -0.364217 -0.360454 -0.350962 -0.346754 -0.343852 -0.327472 -0.325046 -0.316342 -0.309124 -0.302138 -0.294447 -0.282143 -0.267807 -0.235110 -0.226790 -0.222863 -0.214100 -0.170746 -0.159754 -0.054072 -0.045862 -0.035644 -0.026325 -0.001721 0.026332 0.053443 0.075335 0.082967 0.088267 0.095828 0.099068 0.105608 0.108909 0.109505 0.118426 0.123358 0.129181 0.131962 0.135316 0.145341 0.155204 0.159127 0.162014 0.165968 0.170733 0.175454 0.180757 0.197608 0.203213 0.208417 0.213330 0.220515 0.227121 0.234524 0.240002 0.247051 0.250746 0.256066 0.258555 0.267178 0.269857 0.273451 0.279341 0.286338 0.295929 0.298853 0.306670 0.312429 0.319554 0.323625 0.328715 0.334440 0.340410 0.344734 0.348967 0.351658 0.355481 0.360669 0.363748 0.368765 0.370595 0.374682 0.380249 0.383155 0.391235 0.394287 0.399202 0.404950 0.410112 0.412013 0.420981 0.425749 0.429101 0.435018 0.443245 0.444414 0.457800 0.461803 0.463988 0.466546 0.472284 0.486562 0.498400 0.509697 0.522953 0.538633 0.544702 0.556930 0.571605 0.581614 0.594969 0.608301 0.616958 0.622104 0.637204 0.645575 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15919 0.83102 0.83408 0.70302 1.00788 0.98277 1.10824 0.09164 0.11010 0.40456 1.15910 0.83112 0.81882 0.73831 0.96603 0.97794 1.16410 0.10251 0.09222 0.42433 1.17427 0.81418 0.76096 0.24539 0.82356 0.84787 0.91305 -0.06639 -0.11211 0.20800 1.17433 0.81393 0.74943 0.45039 0.90574 0.88939 0.81682 -0.17837 -0.18225 0.25256 1.17421 0.81413 0.72943 0.57530 0.85999 0.93201 0.87144 0.06823 0.21844 0.29252 1.17422 0.81426 0.73827 0.52515 0.77966 0.95193 0.89885 0.10389 0.14294 0.27471 1.17427 0.81434 0.75096 0.45992 0.83081 0.92497 0.86961 0.02412 0.14483 0.25245 1.17431 0.81428 0.75868 0.43947 0.96998 0.78236 0.86001 0.10976 0.01516 0.25748 1.17436 0.81384 0.75382 0.46446 0.90656 0.90467 0.79067 -0.12440 -0.16256 0.13701 1.17436 0.81413 0.76559 0.30543 0.87794 0.86762 0.83695 -0.11876 -0.11259 0.12540 1.17437 0.81399 0.74962 0.55603 0.92957 0.90153 0.78433 0.11814 0.12005 0.23446 1.17437 0.81399 0.74972 0.55697 0.91519 0.91292 0.78720 0.04111 0.18526 0.23347 1.17433 0.81408 0.75042 0.54485 0.93756 0.89446 0.79970 0.15600 0.05379 0.23452 1.17433 0.81411 0.74819 0.54398 0.89503 0.92964 0.80667 0.06965 0.16905 0.23712 1.17442 0.81407 0.75678 0.39072 0.89688 0.89700 0.77736 -0.12509 -0.17985 0.15729 1.17439 0.81402 0.74938 0.55727 0.91390 0.91511 0.78250 0.05701 0.20303 0.24281 1.17439 0.81403 0.74952 0.55565 0.92580 0.90044 0.78552 0.16279 0.09268 0.24367 1.17442 0.81412 0.75547 0.53381 0.90228 0.92500 0.77565 -0.01512 0.14178 0.22038 1.17442 0.81412 0.75544 0.53177 0.92287 0.90231 0.77733 0.14498 -0.02003 0.22068 1.17440 0.81419 0.75344 0.53249 0.90934 0.91287 0.78726 0.07432 0.08480 0.20933 1.17420 0.81432 0.72355 0.72837 0.88175 0.92320 0.92392 0.16672 0.23922 0.23706 0.51411 0.24357 0.51353 0.22945 0.51026 0.22473 0.51136 0.23322 0.51828 0.25668 0.51800 0.26161 0.51530 0.23870 0.51661 0.25081 0.51688 0.25849 0.51692 0.25860 0.51572 0.25601 0.51587 0.25673 0.51544 0.25302 0.50720 0.25951 0.51039 0.26629 0.51030 0.26714 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.232512 -0.274495 0.391198 0.308031 -0.535701 -0.403881 -0.246286 -0.181500 0.341577 0.463935 -0.382088 -0.370193 -0.359700 -0.387760 0.440426 -0.409419 -0.404499 -0.227777 -0.223892 -0.252433 -0.812306 0.242314 0.257021 0.265009 0.255417 0.225045 0.220391 0.245997 0.232582 0.224631 0.224481 0.228273 0.227409 0.231537 0.233283 0.223324 0.222558 0.00000 -7.59733471e-01 -3.79657359e-01 -1.47675879e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9310 -0.9650 -0.0375 2.1591 -102.1024 -103.2628 -131.4147 2.2334 2.7291 -0.3217 10.1576 8.9972 -19.1548 2.2334 2.7291 -0.3217 -34.6215 -23.9837 -1.8102 -20.5546 4.1220 -16.8327 -2.0980 0.4069 4.1202 -16.6682 -9309.5913 -1678.3460 -230.6242 -57.7876 142.5306 -80.1703 22.3781 -56.8459 16.7372 -1850.8190 -1892.0152 -391.6507 -21.6869 -40.4783 -18.5381 0 -841.9669669 4.149E-9 4.597E-5 7.5518997,6.6891991,-14.2410989,1.660467,2.0290046,-0.2391559 C01 [X(C19H16N2)] -0.7597335 -0.3796574 -0.0147676 @ 0.000016002 0.000037881 0.000077658 0.000065289 -0.000051622 -0.000024951 -0.000128577 -0.000090976 -0.000088345 -0.000025455 -0.000075810 0.000034045 0.000054614 0.000058284 0.000152440 -0.000045326 0.000034574 -0.000236996 0.000109137 -0.000023623 0.000052212 -0.000042232 0.000091647 -0.000027785 0.000080515 -0.000035743 0.000006916 -0.000015383 0.000010059 0.000033875 0.000006436 0.000044006 0.000013348 0.000001906 0.000002107 -0.000002482 -0.000043898 0.000035656 -0.000023035 0.000021426 0.000054132 0.000026929 0.000034809 0.000030916 0.000001621 -0.000037914 -0.000074917 0.000024547 -0.000073130 0.000023532 -0.000040496 0.000015123 -0.000015095 0.000005370 -0.000003734 -0.000020075 -0.000003904 0.000002980 0.000000075 0.000004566 0.000046277 0.000024208 -0.000013692 -0.000026687 0.000038359 -0.000053420 0.000034465 -0.000016063 0.000080559 -0.000009153 -0.000014644 0.000023723 0.000005605 0.000008152 -0.000021362 -0.000016881 -0.000012003 -0.000018890 -0.000016916 -0.000012504 0.000004729 0.000016991 -0.000018331 0.000022210 0.000000432 -0.000022882 -0.000018307 -0.000006302 0.000032501 -0.000005291 0.000024680 -0.000018005 0.000017249 0.000003078 0.000005838 0.000000352 -0.000005322 -0.000001960 0.000003039 -0.000006057 0.000009323 -0.000002830 0.000005817 -0.000014023 -0.000004703 -0.000033115 0.000013268 -0.000012493 -0.000009499 -0.000036239 0.000013595 256.2166999999999 AuxInfo=1/0/N:21,20,18,19,13,14,16,17,11,12,7,8,5,6,15,9,4,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1s2;;s3s4;s1s4;s1;s2s7;s4;s2;s9;s9;s10;s10;;s11s15;s12s15;s13;s14;s18s19;s15;s5;s6;s7;s8;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000216986 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:21,20,18,19,13,14,16,17,11,12,7,8,5,6,15,9,4,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1s2;;s3s4;s1s4;s1;s2s7;s4;s2;s9;s9;s10;s10;;s11s15;s12s15;s13;s14;s18s19;s15;s5;s6;s7;s8;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-982.inp" -scrdir="/scratch/" chk=000216986-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 000216986 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000245 0.000049 0.169243 0.028481 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.945736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.8071439518 242 568 242 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 37 37 37 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 0 256.2166999999999 AuxInfo=1/0/N:21,20,18,19,13,14,16,17,11,12,7,8,5,6,15,9,4,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1s2;;s3s4;s1s4;s1;s2s7;s4;s2;s9;s9;s10;s10;;s11s15;s12s15;s13;s14;s18s19;s15;s5;s6;s7;s8;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262656 0.000000 1.412308 1.412243 0.000000 2.260307 3.691678 2.280538 0.000000 2.287463 2.679948 1.400450 1.452614 0.000000 1.395268 3.508284 2.290898 1.413833 2.326984 0.000000 1.407987 2.285153 2.304655 3.667243 3.534137 2.642481 0.000000 2.242291 1.420184 2.285875 4.307366 3.685654 3.636201 1.381225 0.000000 3.692062 5.120178 3.711734 1.476099 2.605886 2.572532 5.085917 5.783085 0.000000 3.647842 1.422217 2.531569 4.703657 3.418253 4.797630 3.657319 2.530803 6.017077 0.000000 4.755155 5.751156 4.420615 2.525753 3.086348 3.830877 6.154979 6.644974 1.422579 6.384552 0.000000 4.409267 6.181613 4.779747 2.529762 3.870149 3.072158 5.705414 6.626273 1.423341 7.210514 2.430296 0.000000 4.353316 2.464496 3.010543 4.777561 3.351006 5.243075 4.713977 3.777538 5.877021 1.419722 5.987222 7.154815 0.000000 4.688289 2.465691 3.778081 6.004880 4.769861 5.950251 4.337213 3.004561 7.349377 1.420597 7.714051 8.529364 2.452700 0.000000 6.548785 7.962679 6.567025 4.361950 5.340365 5.314670 7.920934 8.668550 2.885855 8.735071 2.465890 2.465434 8.367043 10.083353 0.000000 6.074921 7.158624 5.820775 3.822458 4.488060 5.024148 7.476606 8.033037 2.468440 7.768786 1.409898 2.807446 7.291936 9.099408 1.418667 0.000000 5.807701 7.508131 6.097422 3.824749 5.058616 4.472351 7.110544 8.016897 2.468805 8.459932 2.808142 1.409114 8.277315 9.798889 1.419331 2.426470 0.000000 5.751014 3.751386 4.410681 6.106914 4.661783 6.643233 6.023831 4.959207 7.107304 2.450236 7.039835 8.421862 1.410190 2.821956 9.429403 8.265455 9.470011 0.000000 6.007058 3.752112 4.963805 7.103890 5.762114 7.211602 5.734724 4.401453 8.360447 2.451144 8.550997 9.611263 2.823470 1.409399 10.974285 9.890312 10.818908 2.438224 0.000000 6.465114 4.264662 5.231191 7.159490 5.730007 7.520696 6.464196 5.223452 8.266736 2.842458 8.265521 9.575597 2.454942 2.454234 10.690113 9.527132 10.682823 1.413546 1.414616 0.000000 8.059764 9.470208 8.079332 5.880793 6.831380 6.804156 9.424037 10.186960 4.404738 10.204829 3.860832 3.860348 9.770177 11.552951 1.519072 2.560412 2.560845 10.767139 12.400500 12.051697 0.000000 3.343052 3.218498 2.236961 2.268799 1.085917 3.373372 4.510006 4.442783 2.970782 3.530214 2.949270 4.343014 3.041351 4.885993 5.346609 4.284178 5.339637 4.169735 5.651996 5.368865 6.761591 0.000000 2.174367 4.423324 3.319868 2.277734 3.393956 1.086079 3.063634 4.284973 3.011574 5.773729 4.376242 3.022218 6.301159 6.849136 5.409584 5.386778 4.358646 7.705835 8.157631 8.543799 6.821816 4.415146 0.000000 2.199072 3.346657 3.337902 4.339507 4.467046 3.088335 1.084756 2.235671 5.654022 4.681669 6.839337 6.049031 5.779920 5.223993 8.381920 8.092132 7.435723 7.071332 6.626244 7.446124 9.851493 5.490931 3.135317 0.000000 3.303426 2.195022 3.315492 5.390576 4.710283 4.690190 2.227106 1.084601 6.866547 2.834787 7.707846 7.698932 4.190779 2.795604 9.752245 9.101740 9.093517 5.168013 4.123411 5.154115 11.270809 5.387024 5.266719 2.753306 0.000000 4.766397 5.335341 4.135151 2.744602 2.766131 4.123329 6.117690 6.388785 2.181620 5.764731 1.095855 3.429139 5.251743 7.054905 3.449274 2.167539 3.903756 6.196396 7.778269 7.413440 4.726845 2.312089 4.859109 6.925034 7.407576 0.000000 4.130979 6.131802 4.792706 2.750112 4.165378 2.769548 5.284406 6.353393 2.181981 7.294423 3.428821 1.096272 7.405012 8.566275 3.449475 3.903233 2.167377 8.738986 9.737133 9.825896 4.727453 4.840520 2.403164 5.460186 7.390132 4.344018 0.000000 4.082043 2.698736 2.716004 4.065493 2.665138 4.730680 4.733287 4.072304 5.029468 2.182479 5.090207 6.299503 1.092752 3.444765 7.416856 6.357679 7.362093 2.173037 3.915735 3.441974 8.800511 2.202731 5.805550 5.800647 4.694428 4.397458 6.614737 0.000000 4.698459 2.707973 4.077030 6.319901 5.242160 6.035105 4.056242 2.716968 7.727972 2.188936 8.224803 8.824108 3.448866 1.094561 10.533368 9.627470 10.142632 3.916007 2.169026 3.440303 12.024502 5.539858 6.819250 4.788846 2.210946 7.643326 8.757011 4.356790 0.000000 6.922032 7.776410 6.508540 4.694937 5.133242 5.969705 8.317893 8.759017 3.454902 8.229678 2.170405 3.904683 7.619463 9.528896 2.176879 1.097288 3.424516 8.448664 10.197601 9.718777 2.764300 4.726430 6.405131 8.996951 9.806131 2.483910 5.000458 6.696413 10.126747 0.000000 6.499454 8.344139 6.945986 4.698152 6.006261 5.126300 7.723423 8.732524 3.455278 9.367731 3.905349 2.169713 9.243226 10.696448 2.177762 3.424546 1.097291 10.464857 11.761752 11.668680 2.765336 6.362032 4.809788 7.921078 9.792416 5.001021 2.483675 8.332193 10.988961 4.336920 0.000000 6.449276 4.628660 5.069079 6.478831 5.055764 7.191279 6.876720 5.905734 7.303596 3.438190 7.063852 8.624429 2.166922 3.917527 9.387249 8.178208 9.558681 1.095605 3.434399 2.179226 10.642788 4.370684 8.270382 7.939064 6.188214 6.180623 9.037676 2.490350 5.011594 8.248561 10.570589 0.000000 6.852557 4.630112 5.909887 8.087972 6.780265 8.107638 6.422492 5.058993 9.372060 3.439597 9.581526 10.609678 3.919034 2.167158 12.008690 10.925178 11.835690 3.434148 1.095609 2.180072 13.438749 6.708795 9.008873 7.224344 4.585954 8.803789 10.701827 5.011328 2.484460 11.226585 12.769491 4.344950 0.000000 7.555217 5.359444 6.304501 8.172404 6.729594 8.590106 7.552411 6.295818 9.220813 3.937240 9.123514 10.549500 3.447134 3.446099 11.541749 10.333687 11.611207 2.183220 2.183482 1.094783 12.860040 6.279756 9.621929 8.524613 6.165474 8.223910 10.842103 4.345956 4.342568 10.442830 12.613884 2.517301 2.517093 0.000000 8.477446 9.938760 8.553131 6.351420 7.338316 7.204936 9.813547 10.611225 4.903238 10.701736 4.356012 4.358871 10.339701 12.004327 2.179948 3.092388 3.094365 11.343500 12.873167 12.579725 1.107947 7.304926 7.153069 10.199243 11.693135 5.173888 5.189532 9.422975 12.423313 3.198960 3.206529 11.262186 13.882094 13.393726 0.000000 8.615456 9.822745 8.468141 6.376166 7.146023 7.440698 10.008678 10.659467 4.924469 10.424833 4.119844 4.614893 9.849038 11.778066 2.181627 2.729530 3.432713 10.735343 12.521000 12.052514 1.104587 6.910351 7.585624 10.523491 11.735305 4.813253 5.555093 8.856106 12.333842 2.526410 3.757339 10.501793 13.571405 12.792962 1.780792 0.000000 8.478552 10.013154 8.610382 6.377130 7.421514 7.176493 9.810107 10.650480 4.924525 10.813975 4.616859 4.117585 10.407295 12.184422 2.181682 3.432934 2.728875 11.445233 13.074509 12.746540 1.104624 7.432191 7.082194 10.160338 11.730591 5.561373 4.806101 9.412288 12.634164 3.759117 2.523315 11.328578 14.122618 13.576406 1.780834 1.786851 0.000000 C19H16N2 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 0 256.2166999999999 AuxInfo=1/0/N:21,20,18,19,13,14,16,17,11,12,7,8,5,6,15,9,4,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1s2;;s3s4;s1s4;s1;s2s7;s4;s2;s9;s9;s10;s10;;s11s15;s12s15;s13;s14;s18s19;s15;s5;s6;s7;s8;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7329206 0.1325870 0.1135300 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= 12561 NPrTT= 64750 LenC2= 10465 LenP2D= 33476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.82D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -841.646190394813 -841.682286242218 -0.036095847406 -841.873882021849 -0.191595779631 -841.911921678357 -0.038039656508 -841.961052915042 -0.049131236685 -841.966367065400 -0.005314150358 -841.966830360572 -0.000463295172 -841.966905841476 -0.000075480904 -841.966915851352 -0.000010009876 -841.966972928341 -0.000057076989 -841.966972722278 0.000000206064 -841.966973235981 -0.000000513703 -841.966973297022 -0.000000061041 -841.966973310823 -0.000000013801 -841.966973312006 -0.000000001183 -841.966973312085 -0.000000000079 -841.966973312099 -0.000000000014 -841.966973312 17 8.376771913615e+02 -4.826458561228e+03 1.711007252603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468323. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 9.36D+02 1.44D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.55D+02 2.28D+00. 111 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 8.64D-01 7.37D-02. 111 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.00D-04 1.76D-03. 88 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 7.08D-08 1.76D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 5.00D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.53D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 547 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.321 3.478 239.358 -10.886 -0.635 98.158 663.197 8.667 515.709 -33.949 -3.231 160.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2959.500S 2017-11-21T16:59:40.000+01:00 -14.06806 -14.06066 -9.96412 -9.96257 -9.94597 -9.94433 -9.91566 -9.91532 -9.91487 -9.91425 -9.91229 -9.90914 -9.90553 -9.90367 -9.89993 -9.89241 -9.89212 -9.89209 -9.89165 -9.88853 -9.88501 -0.95973 -0.87463 -0.78578 -0.77022 -0.75292 -0.70216 -0.69483 -0.68540 -0.66253 -0.65940 -0.64455 -0.61461 -0.58573 -0.56752 -0.54735 -0.53771 -0.53147 -0.51203 -0.50041 -0.48511 -0.45785 -0.44349 -0.42779 -0.42350 -0.41835 -0.41139 -0.40063 -0.39490 -0.39170 -0.38889 -0.38140 -0.36967 -0.36422 -0.36045 -0.35096 -0.34675 -0.34385 -0.32747 -0.32505 -0.31634 -0.30912 -0.30214 -0.29445 -0.28214 -0.26781 -0.23511 -0.22679 -0.22286 -0.21410 -0.17075 -0.15976 -0.05407 -0.04586 -0.03564 -0.02632 -0.00172 0.02633 0.05344 0.07534 0.08297 0.08827 0.09583 0.09907 0.10561 0.10891 0.10951 0.11843 0.12336 0.12918 0.13196 0.13532 0.14534 0.15520 0.15913 0.16202 0.16597 0.17073 0.17545 0.18076 0.19761 0.20321 0.20842 0.21333 0.22052 0.22712 0.23452 0.24000 0.24705 0.25075 0.25607 0.25856 0.26718 0.26986 0.27345 0.27934 0.28634 0.29594 0.29885 0.30667 0.31242 0.31955 0.32363 0.32872 0.33444 0.34041 0.34473 0.34896 0.35166 0.35548 0.36067 0.36375 0.36877 0.37060 0.37468 0.38025 0.38316 0.39124 0.39429 0.39920 0.40496 0.41011 0.41201 0.42098 0.42576 0.42910 0.43502 0.44324 0.44441 0.45780 0.46181 0.46399 0.46655 0.47228 0.48658 0.49841 0.50969 0.52295 0.53863 0.54470 0.55693 0.57160 0.58161 0.59496 0.60830 0.61695 0.62210 0.63720 0.64558 0.64850 0.65486 0.66146 0.67135 0.68024 0.69272 0.70331 0.73272 0.76734 0.77789 0.78957 0.79828 0.81901 0.86378 0.88542 0.89489 0.90443 0.91949 0.92885 0.93456 0.94639 0.95901 0.97213 0.98591 1.00868 1.00983 1.02239 1.02611 1.04309 1.04759 1.05313 1.08150 1.09175 1.09983 1.11978 1.14768 1.18146 1.19625 1.20665 1.24405 1.26193 1.26739 1.27506 1.28338 1.32273 1.35243 1.36511 1.38117 1.41193 1.47993 1.48392 1.54994 22.27766 22.34361 22.40159 22.48551 22.52596 22.54345 22.54853 22.58798 22.59714 22.62601 22.62714 22.65867 22.67185 22.67679 22.71912 22.73167 22.76559 22.77453 22.81091 31.46454 31.53540 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.232532 -0.274442 0.391231 0.307970 -0.535711 -0.403876 -0.246278 -0.181512 0.341583 0.463895 -0.382068 -0.370187 -0.359699 -0.387777 0.440440 -0.409400 -0.404522 -0.227789 -0.223901 -0.252419 -0.812297 0.242316 0.257027 0.265003 0.255415 0.225047 0.220397 0.246008 0.232586 0.224622 0.224485 0.228284 0.227411 0.231534 0.233279 0.223321 0.222556 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 N N C C C C C C C C C C C C C C C C C C C -0.232532 -0.274442 0.391231 0.307970 -0.293394 -0.146849 0.018724 0.073902 0.341583 0.463895 -0.157021 -0.149790 -0.113691 -0.155191 0.440440 -0.184778 -0.180037 0.000495 0.003510 -0.020885 -0.133141 0.00000 -7.66858552e-01 3.65223374e-01 1.39926658e-02 3.96321486e+02 3.47760462e+00 2.39358292e+02 -1.08860239e+01 -6.34639547e-01 9.81575790e+01 -26.9476 -4.1596 -0.0005 -0.0003 0.0006 0.3558 8.6391 28.9182 37.1717 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.8564 28.8744 37.1601 50.7568 65.7209 85.2065 120.6025 150.0829 211.0469 236.6442 248.6288 292.2915 323.6151 340.6523 359.0086 370.3951 406.1793 408.9765 437.1257 501.6752 508.7688 560.3487 579.0980 587.5750 614.5983 629.6534 639.3951 659.7295 662.3374 681.5070 694.2165 705.1654 719.7954 755.7835 759.8286 768.0497 792.8614 796.0075 804.1268 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