Gaussian 09 GINC-KIMIK2066 CBGUSER 000047627 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.23959999999977 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,13,14,17,18,7,8,11,12,9,10,25,26,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:42OONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s1;s2;s7s11;s8s12;s7;s8;s15;s16;s11;s12s19;s9;s10;s17s21;s18s22;s3s5s17;s4s6s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4732.inp" -scrdir="/scratch/" chk=000047627.chk nprocshared=4 mem=3GB #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 000047627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 14 14 14 14 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 9 11 10 12 25 37 38 26 39 40 25 41 26 42 9 13 15 10 14 16 21 22 13 19 14 20 27 28 17 29 18 30 23 25 24 26 20 31 32 23 33 24 34 35 36 1.3628 1.3584 1.3628 1.328 1.3932 1.0148 1.0121 1.3933 1.0149 1.0121 1.3208 1.0262 1.3206 1.026 1.391 1.4199 1.4058 1.391 1.4199 1.4058 1.3938 1.3937 1.3756 1.4142 1.3406 1.4735 1.0817 1.0812 1.4016 1.0856 1.4017 1.0856 1.3972 1.4553 1.3972 1.4552 1.3777 1.0888 1.089 1.3981 1.0835 1.398 1.0836 1.0852 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 25 25 37 26 26 39 25 26 9 9 13 10 10 14 1 1 7 2 2 8 1 1 13 2 2 14 7 7 11 8 8 12 7 7 17 8 8 18 15 15 23 16 16 24 11 11 20 12 12 19 9 9 23 10 10 24 17 17 21 18 18 22 3 3 5 4 4 6 1 2 3 3 3 4 4 4 5 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 37 38 38 39 40 40 41 42 13 15 15 14 16 16 7 21 21 8 22 22 13 19 19 14 20 20 11 27 27 12 28 28 17 29 29 18 30 30 23 25 25 24 26 26 20 31 31 19 32 32 23 33 33 24 34 34 21 35 35 22 36 36 5 17 17 6 18 18 106.8708 104.7033 120.0991 124.1023 115.7985 120.0946 124.1083 115.797 108.304 108.3107 105.7633 118.5377 135.6991 105.7658 118.5379 135.6963 110.2373 125.6527 124.1099 110.2374 125.656 124.1066 110.7564 122.0597 127.1838 114.9385 119.8867 125.1747 106.3722 127.0281 126.5996 104.3551 127.2864 128.3585 118.6681 119.1012 122.2307 118.6687 119.1022 122.229 121.0534 119.3988 119.5478 121.0476 119.395 119.5574 126.575 116.2115 117.2106 126.5595 115.3783 118.0592 116.3854 121.8929 121.7217 116.3925 121.8902 121.7173 121.2454 122.654 116.1006 121.2466 122.6505 116.1029 118.8495 121.321 119.8291 118.8502 121.3081 119.8413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 12 12 10 10 37 37 38 38 39 39 40 40 41 41 42 42 13 13 15 15 9 9 15 15 9 9 13 13 14 14 16 16 10 10 16 16 10 10 14 14 1 1 7 7 2 2 8 8 1 1 19 19 1 1 13 13 2 2 20 20 2 2 14 14 7 7 29 29 8 8 30 30 15 15 25 25 15 15 23 23 16 16 26 26 16 16 24 24 11 11 31 31 9 9 33 33 10 10 34 34 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 9 9 11 11 10 10 12 12 25 25 25 25 26 26 26 26 25 25 26 26 9 9 9 9 13 13 13 13 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 17 17 17 17 18 18 18 18 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 20 20 20 20 23 23 23 23 24 24 24 24 7 21 13 19 8 22 14 20 5 17 5 17 6 18 6 18 3 17 4 18 1 21 1 21 11 27 11 27 17 29 17 29 2 22 2 22 12 28 12 28 18 30 18 30 23 33 23 33 24 34 24 34 7 27 7 27 20 31 20 31 8 28 8 28 19 32 19 32 23 25 23 25 24 26 24 26 21 35 21 35 3 5 3 5 22 36 22 36 4 6 4 6 12 32 12 32 17 35 17 35 18 36 18 36 0.0214 -179.9457 -0.0128 -179.9375 0.0308 -179.9407 -0.025 -179.9413 -0.104 -179.8953 179.9956 0.2044 -0.098 -179.884 179.9819 0.1959 0.1065 179.9009 0.1009 179.8902 -0.0215 179.9463 179.974 -0.0582 0.0131 179.9798 -179.9813 -0.0146 0.0536 -179.9803 -179.9526 0.0135 -0.026 179.946 179.9695 -0.0585 0.0104 179.9804 -179.984 -0.014 0.049 -179.9803 -179.9572 0.0136 179.9787 -0.0072 0.0159 -179.97 179.984 -0.0087 0.0163 -179.9763 -0.0004 -179.9673 179.9195 -0.0473 1.8452 -178.8008 -178.0665 1.2875 0.0092 -179.9604 179.9204 -0.0491 1.8404 -178.8035 -178.0668 1.2893 -0.0104 -179.9853 -179.9754 0.0498 -0.0009 -179.99 -179.9707 0.0402 -0.0329 -179.9952 179.942 -0.0204 179.9812 0.1919 0.0059 -179.7833 -0.0425 -179.9998 179.9466 -0.0107 179.9854 0.2014 -0.0039 -179.7878 179.0514 -0.2894 -0.2969 -179.6377 0.03 179.9947 -179.9841 -0.0194 0.0345 179.9945 -179.9728 -0.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 252 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= 17766 NPrTT= 92400 LenC2= 12173 LenP2D= 38386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.41D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 119 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00443 0.00747 0.00797 0.01066 0.01385 0.01778 0.01811 0.01836 0.01862 0.01872 0.01886 0.01943 0.01964 0.01980 0.02008 0.02021 0.02038 0.02070 0.02071 0.02077 0.02085 0.02119 0.02125 0.02127 0.02143 0.02146 0.02157 0.02160 0.02169 0.02187 0.02208 0.02303 0.02330 0.02390 0.02525 0.02680 0.02741 0.02779 0.03538 0.09740 0.12094 0.12469 0.13585 0.13950 0.14447 0.15430 0.15656 0.15918 0.15963 0.15993 0.16000 0.16002 0.16007 0.16016 0.16077 0.16320 0.16553 0.18395 0.20692 0.21900 0.22075 0.22253 0.22502 0.22689 0.23493 0.23583 0.24268 0.24647 0.24701 0.24986 0.25015 0.25094 0.25257 0.25592 0.28031 0.29436 0.33047 0.34379 0.34727 0.34859 0.35004 0.35324 0.35375 0.35431 0.35535 0.35578 0.35828 0.35950 0.36391 0.37440 0.37952 0.39513 0.39750 0.40495 0.41281 0.41794 0.41995 0.42353 0.43309 0.43379 0.43789 0.44212 0.44585 0.45158 0.45206 0.45322 0.45426 0.45571 0.45634 0.46027 0.46483 0.46656 0.46778 0.47217 0.48623 0.50086 0.54417 0.55889 0.59298 0.61794 RFO step: Lambda=-5.46426832D-07. 1 2 3 0.00161599 0.00000258 0.00000000 0.00000151 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.65927 2.71187 2.65947 2.71168 2.64730 1.92339 1.92277 2.64731 1.92339 1.92274 2.49387 1.96761 2.49384 1.96761 2.70300 2.73509 2.67166 2.70293 2.73511 2.67156 2.64420 2.64422 2.63346 2.71569 2.63330 2.71538 2.05692 2.05694 2.67294 2.06643 2.67297 2.06643 2.70301 2.83765 2.70299 2.83764 2.60405 2.07014 2.07012 2.67043 2.06564 2.67046 2.06564 2.07036 2.07042 1.84855 1.84845 2.09362 2.12061 2.05635 2.09359 2.12041 2.05630 1.98009 1.98011 1.85177 2.07552 2.35589 1.85170 2.07560 2.35589 1.92308 2.20303 2.15704 1.92311 2.20298 2.15705 1.92123 2.05793 2.30403 1.92133 2.05812 2.30374 1.88015 2.21687 2.18616 1.88019 2.21715 2.18584 2.07549 2.14378 2.06384 2.07542 2.14387 2.06382 2.10071 2.06092 2.12151 2.10075 2.06086 2.12154 2.17394 2.02339 2.08586 2.17394 2.02333 2.08591 2.03253 2.12342 2.12713 2.03248 2.12344 2.12715 2.12496 2.09302 2.06391 2.12495 2.09292 2.06401 2.19458 2.01994 2.06866 2.19464 2.01986 2.06869 0.00114 -3.13114 -0.00128 3.14021 0.00088 -3.13071 -0.00131 3.14072 -0.04856 3.09129 2.91939 -0.22395 -0.04880 3.09152 2.91722 -0.22565 -0.04315 3.10023 -0.04327 3.09963 -0.00060 3.13198 3.14082 -0.00979 -0.00021 -3.13933 -3.14158 0.00248 -0.00254 3.12532 3.13881 -0.01652 -0.00016 3.13175 -3.14150 -0.00960 -0.00066 -3.13905 3.14063 0.00224 -0.00290 3.12537 3.13903 -0.01589 3.14157 0.01545 0.01047 -3.11565 3.14093 0.01491 0.01060 -3.11541 0.00093 3.14011 -3.14054 -0.00137 -0.00075 3.14130 3.14072 -0.00042 0.00123 3.13969 -3.14089 -0.00243 -0.00280 3.13971 3.13935 -0.00132 0.01330 -3.13714 -3.11518 0.01756 0.01351 -3.13646 -3.11537 0.01784 -0.01273 3.07326 3.13802 -0.05917 2.75572 -0.38748 -0.39483 2.74515 -0.01260 3.07325 3.13767 -0.05966 2.75462 -0.38815 -0.39546 2.74495 3.14133 -0.00121 -0.00073 3.13991 0.00083 -3.08605 3.12692 0.04003 0.00054 -3.08620 3.12651 0.03978 0.00006 -0.00015 0.00003 -0.00009 0.00004 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 -0.00025 -0.00006 -0.00025 -0.00006 -0.00003 -0.00003 -0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00008 0.00010 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00002 0.00003 0.00002 0.00002 -0.00016 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00004 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00004 0.00001 -0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00003 0.00000 0.00004 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 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0.00012 0.00014 0.00009 0.00009 -0.00013 -0.00004 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00004 0.00004 0.00004 -0.00004 0.00016 0.00007 0.00016 0.00023 -0.00007 0.00023 0.00027 0.00029 0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00003 -0.00010 0.00010 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00013 -0.00017 0.00011 0.00007 -0.00017 0.00001 0.00004 -0.00006 -0.00008 -0.00010 0.00018 0.00009 -0.00009 -0.00001 0.00003 -0.00010 0.00006 -0.00011 0.00001 0.00010 -0.00004 0.00019 -0.00015 0.00002 -0.00008 0.00005 0.00002 -0.00008 0.00006 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00002 0.00008 -0.00013 0.00002 -0.00015 0.00012 -0.00008 0.00009 -0.00001 0.00007 -0.00020 0.00013 -0.00032 -0.00018 0.00063 0.00046 -0.00016 -0.00046 0.00071 -0.00026 -0.00096 0.00053 0.00175 0.00324 -0.00040 -0.00016 0.00218 0.00241 0.00070 -0.00083 0.00008 -0.00016 -0.00009 -0.00022 0.00000 -0.00014 0.00048 0.00006 0.00037 -0.00004 0.00032 -0.00010 0.00044 0.00002 -0.00041 -0.00012 -0.00034 -0.00005 0.00084 0.00025 0.00075 0.00016 0.00043 -0.00025 0.00053 -0.00015 -0.00025 0.00008 -0.00009 0.00024 0.00006 0.00035 -0.00028 0.00001 -0.00069 -0.00029 -0.00049 -0.00008 -0.00079 -0.00010 -0.00101 -0.00032 -0.00097 -0.00040 0.00018 0.00076 -0.00057 0.00046 -0.00180 -0.00076 -0.00028 -0.00007 0.00012 0.00033 -0.00048 -0.00023 0.00017 0.00042 0.00005 -0.00048 -0.00017 -0.00071 -0.00250 -0.00112 -0.00228 -0.00090 0.00015 -0.00010 -0.00011 -0.00036 -0.00266 -0.00244 -0.00241 -0.00219 0.00114 0.00007 0.00043 -0.00064 0.00013 0.00065 -0.00020 0.00032 0.00023 0.00048 -0.00007 0.00019 0.00032 -0.00044 0.00030 -0.00054 0.00017 -0.00003 -0.00008 0.00020 -0.00002 -0.00005 -0.00045 -0.00014 -0.00045 -0.00012 -0.00006 -0.00012 -0.00004 0.00001 -0.00017 0.00002 -0.00005 -0.00005 0.00004 0.00003 0.00026 0.00031 -0.00003 -0.00004 -0.00009 0.00000 -0.00013 0.00001 0.00006 0.00016 0.00006 0.00012 -0.00024 -0.00005 -0.00005 -0.00002 -0.00005 -0.00002 -0.00006 -0.00001 0.00000 0.00003 0.00002 0.00028 -0.00024 0.00020 0.00034 -0.00035 0.00026 0.00023 0.00026 0.00003 -0.00012 0.00010 0.00012 -0.00019 0.00008 -0.00012 -0.00003 0.00014 -0.00015 -0.00006 0.00021 0.00007 0.00008 -0.00015 0.00015 0.00017 -0.00032 0.00000 0.00007 -0.00007 -0.00014 -0.00005 0.00020 0.00003 -0.00010 0.00007 0.00002 -0.00013 0.00011 0.00009 -0.00002 -0.00006 0.00016 0.00013 -0.00028 -0.00004 0.00002 0.00002 0.00012 -0.00002 -0.00011 -0.00003 0.00004 -0.00001 -0.00005 0.00005 0.00000 -0.00011 0.00004 0.00006 -0.00014 -0.00015 0.00028 0.00006 -0.00006 0.00000 0.00018 -0.00030 0.00012 -0.00013 -0.00007 0.00046 0.00026 0.00001 -0.00040 0.00054 -0.00041 -0.00089 0.00061 0.00080 0.00231 -0.00037 -0.00004 0.00130 0.00163 0.00049 -0.00105 -0.00006 -0.00040 -0.00023 -0.00029 -0.00023 -0.00029 0.00051 0.00013 0.00051 0.00013 0.00050 0.00000 0.00051 0.00000 -0.00053 -0.00014 -0.00061 -0.00021 0.00085 0.00020 0.00094 0.00029 0.00062 -0.00012 0.00052 -0.00022 -0.00007 0.00009 0.00000 0.00016 0.00027 0.00039 -0.00019 -0.00007 -0.00061 -0.00024 -0.00037 0.00000 -0.00107 -0.00042 -0.00132 -0.00067 -0.00088 -0.00023 0.00026 0.00090 -0.00001 0.00074 -0.00122 -0.00046 -0.00044 0.00009 0.00004 0.00057 -0.00063 -0.00009 0.00007 0.00062 0.00014 -0.00020 -0.00041 -0.00074 -0.00346 -0.00207 -0.00292 -0.00153 0.00023 0.00015 -0.00034 -0.00042 -0.00347 -0.00317 -0.00292 -0.00261 0.00103 0.00025 0.00036 -0.00042 0.00008 0.00041 -0.00008 0.00025 0.00018 0.00028 0.00006 0.00016 2.65959 2.71143 2.65977 2.71114 2.64747 1.92336 1.92268 2.64751 1.92337 1.92269 2.49342 1.96748 2.49340 1.96750 2.70294 2.73497 2.67162 2.70294 2.73493 2.67159 2.64415 2.64417 2.63350 2.71571 2.63356 2.71568 2.05689 2.05690 2.67285 2.06644 2.67284 2.06644 2.70307 2.83781 2.70304 2.83777 2.60381 2.07009 2.07007 2.67041 2.06559 2.67044 2.06558 2.07035 2.07042 1.84857 1.84848 2.09391 2.12037 2.05655 2.09392 2.12006 2.05656 1.98032 1.98037 1.85180 2.07540 2.35599 1.85182 2.07540 2.35597 1.92296 2.20300 2.15718 1.92296 2.20292 2.15726 1.92130 2.05801 2.30388 1.92148 2.05829 2.30341 1.88015 2.21694 2.18609 1.88004 2.21710 2.18604 2.07552 2.14368 2.06391 2.07544 2.14374 2.06393 2.10080 2.06090 2.12145 2.10091 2.06098 2.12126 2.17389 2.02341 2.08588 2.17406 2.02331 2.08581 2.03251 2.12345 2.12712 2.03243 2.12349 2.12715 2.12485 2.09306 2.06397 2.12481 2.09277 2.06430 2.19463 2.01989 2.06867 2.19482 2.01956 2.06881 0.00101 -3.13120 -0.00082 3.14047 0.00089 -3.13111 -0.00077 3.14031 -0.04945 3.09190 2.92019 -0.22164 -0.04917 3.09148 2.91852 -0.22401 -0.04266 3.09918 -0.04333 3.09923 -0.00083 3.13168 3.14059 -0.01009 0.00030 -3.13920 -3.14107 0.00261 -0.00203 3.12532 3.13932 -0.01651 -0.00069 3.13161 3.14108 -0.00981 0.00019 -3.13885 3.14158 0.00253 -0.00228 3.12525 3.13955 -0.01611 3.14149 0.01553 0.01047 -3.11549 3.14119 0.01530 0.01041 -3.11548 0.00032 3.13987 -3.14092 -0.00136 -0.00182 3.14088 3.13940 -0.00109 0.00036 3.13946 -3.14063 -0.00153 -0.00282 3.14046 3.13813 -0.00178 0.01287 -3.13704 -3.11514 0.01813 0.01288 -3.13655 -3.11530 0.01846 -0.01259 3.07306 3.13762 -0.05991 2.75226 -0.38955 -0.39775 2.74362 -0.01237 3.07340 3.13733 -0.06009 2.75115 -0.39132 -0.39838 2.74235 -3.14082 -0.00096 -0.00037 3.13949 0.00091 -3.08564 3.12684 0.04028 0.00072 -3.08592 3.12658 0.03993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000036 0.008002 0.001616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.865125e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 9 11 10 12 25 37 38 26 39 40 25 41 26 42 9 13 15 10 14 16 21 22 13 19 14 20 27 28 17 29 18 30 23 25 24 26 20 31 32 23 33 24 34 35 36 1.4072 1.4351 1.4073 1.435 1.4009 1.0178 1.0175 1.4009 1.0178 1.0175 1.3197 1.0412 1.3197 1.0412 1.4304 1.4473 1.4138 1.4303 1.4474 1.4137 1.3992 1.3993 1.3936 1.4371 1.3935 1.4369 1.0885 1.0885 1.4145 1.0935 1.4145 1.0935 1.4304 1.5016 1.4304 1.5016 1.378 1.0955 1.0955 1.4131 1.0931 1.4131 1.0931 1.0956 1.0956 -DE/DX = 0.0001|-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 = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 25 25 37 26 26 39 25 26 9 9 13 10 10 14 1 1 7 2 2 8 1 1 13 2 2 14 7 7 11 8 8 12 7 7 17 8 8 18 15 15 23 16 16 24 11 11 20 12 12 19 9 9 23 10 10 24 17 17 21 18 18 22 3 3 5 4 4 6 1 2 3 3 3 4 4 4 5 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 37 38 38 39 40 40 41 42 13 15 15 14 16 16 7 21 21 8 22 22 13 19 19 14 20 20 11 27 27 12 28 28 17 29 29 18 30 30 23 25 25 24 26 26 20 31 31 19 32 32 23 33 33 24 34 34 21 35 35 22 36 36 5 17 17 6 18 18 105.914 105.9085 119.9558 121.5021 117.82 119.9538 121.4903 117.8176 113.4508 113.452 106.0987 118.9188 134.9825 106.0945 118.9229 134.9826 110.1842 126.2242 123.5893 110.1858 126.2216 123.5899 110.0782 117.9106 132.0113 110.0843 117.9213 131.9944 107.7249 127.0172 125.2577 107.7268 127.0336 125.2394 118.9166 122.8294 118.2494 118.9128 122.8349 118.248 120.3619 118.0823 121.5538 120.3643 118.0784 121.5556 124.5574 115.9318 119.5108 124.5577 115.9282 119.514 116.4554 121.6629 121.8755 116.4527 121.664 121.877 121.7512 119.9211 118.2536 121.7506 119.9155 118.2593 125.7401 115.7343 118.5256 125.7433 115.7293 118.5274 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 9 9 12 12 10 10 37 37 38 38 39 39 40 40 41 41 42 42 13 13 15 15 9 9 15 15 9 9 13 13 14 14 16 16 10 10 16 16 10 10 14 14 1 1 7 7 2 2 8 8 1 1 19 19 1 1 13 13 2 2 20 20 2 2 14 14 7 7 29 29 8 8 30 30 15 15 25 25 15 15 23 23 16 16 26 26 16 16 24 24 11 11 31 31 9 9 33 33 10 10 34 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 9 9 11 11 10 10 12 12 25 25 25 25 26 26 26 26 25 25 26 26 9 9 9 9 13 13 13 13 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 17 17 17 17 18 18 18 18 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 20 20 20 20 23 23 23 23 24 24 24 7 21 13 19 8 22 14 20 5 17 5 17 6 18 6 18 3 17 4 18 1 21 1 21 11 27 11 27 17 29 17 29 2 22 2 22 12 28 12 28 18 30 18 30 23 33 23 33 24 34 24 34 7 27 7 27 20 31 20 31 8 28 8 28 19 32 19 32 23 25 23 25 24 26 24 26 21 35 21 35 3 5 3 5 22 36 22 36 4 6 4 6 12 32 12 32 17 35 17 35 18 36 18 0.0653 -179.401 -0.0734 179.9208 0.0504 -179.3766 -0.0751 179.9502 -2.782 177.118 167.2687 -12.8313 -2.7959 177.131 167.1445 -12.9285 -2.4723 177.6302 -2.4792 177.5958 -0.0342 179.449 179.9556 -0.5612 -0.0121 -179.8705 -179.9995 0.1421 -0.1453 179.0675 179.8408 -0.9463 -0.009 179.4361 180.005 -0.5499 -0.0377 -179.8541 179.9449 0.1286 -0.166 179.0706 179.853 -0.9103 179.9987 0.8851 0.5999 -178.5136 179.9619 0.8544 0.6075 -178.5 0.0534 179.9149 -179.9397 -0.0782 -0.0428 179.9835 179.9498 -0.0239 0.0706 179.8911 -179.9595 -0.139 -0.1606 179.8923 179.8714 -0.0757 0.7623 -179.7447 -178.4868 1.0061 0.7741 -179.7062 -178.4978 1.0219 -0.7295 176.0848 179.7955 -3.3902 157.8912 -22.2012 -22.6222 157.2855 -0.7219 176.0842 179.7754 -3.4185 157.828 -22.2395 -22.6583 157.2742 -180.0148 -0.0695 -0.042 179.9033 0.0476 -176.8179 179.1592 2.2936 0.0307 -176.8263 179.1361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.23959999999977 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11.424335 2.483994 5.366509 4.914129 10.197848 0.000000 3.734124 8.862426 2.899822 15.119387 3.705931 14.391638 2.821123 10.313257 2.390950 10.181984 4.616372 8.063543 4.231262 9.026353 2.468190 11.654100 1.430373 12.713640 6.002834 6.627464 1.413131 11.358294 0.000000 8.862350 3.734203 15.119980 2.899874 14.392477 3.705906 10.313739 2.821075 10.181999 2.390936 8.063812 4.616282 9.027120 4.231208 11.654800 2.468220 12.714072 1.430359 6.627559 6.002677 11.358080 1.413146 12.570387 0.000000 5.684554 10.385669 1.400889 16.813970 1.319697 16.334987 3.799127 12.148227 4.291015 11.775756 6.076040 9.854034 5.136452 10.985621 2.501047 13.540553 1.501620 14.461026 7.507870 8.442649 3.862253 12.797853 2.559060 14.112449 0.000000 10.385228 5.684591 16.813859 1.400898 16.335272 1.319686 12.148287 3.799018 11.775306 4.290952 9.854045 6.075903 10.986077 5.136364 13.540766 2.501006 14.460894 1.501616 8.442556 7.507536 12.797077 3.862264 14.111840 2.559067 15.918143 0.000000 3.365350 5.390931 6.800019 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3.112221 12.385734 0.000000 3.431395 2.557589 9.061464 8.984695 8.210255 8.905381 4.203554 4.742190 4.422778 3.957246 2.154559 2.742355 2.849255 4.134868 5.490495 6.132332 6.638087 6.742208 1.095472 2.141527 5.783398 4.836320 6.749605 6.187976 7.975204 8.242109 2.836030 4.867917 5.810599 6.912396 0.000000 2.557539 3.431237 8.984492 9.060535 8.905471 8.209782 4.742165 4.203088 3.957071 4.422489 2.742504 2.154362 4.135090 2.848667 6.132323 5.489884 6.742107 6.637550 2.141552 1.095461 4.836060 5.783154 6.187742 6.749238 8.242020 7.974575 4.868483 2.834908 6.912427 5.809952 3.110238 0.000000 2.812147 7.870745 4.970172 13.773505 5.854545 12.802628 3.484750 8.918989 2.181394 9.055380 4.160746 6.811124 4.474789 7.531716 3.981995 10.169696 3.481854 11.354601 5.264131 5.442182 1.093088 10.352749 2.196177 11.426156 4.753329 12.667511 5.539526 7.251396 5.074566 10.359344 6.240599 4.719223 0.000000 7.870984 2.812190 13.774706 4.970265 12.803950 5.854538 8.919840 3.484732 9.055806 2.181414 6.811597 4.160652 7.532739 4.474714 10.170826 3.982029 11.355528 3.481855 5.442419 5.264119 10.353029 1.093088 11.426689 2.196206 12.668649 4.753361 7.253182 5.539528 10.360718 5.074599 4.719552 6.240470 10.618674 0.000000 4.644261 9.824574 2.604775 15.998125 4.034833 15.167976 3.915576 11.162130 3.382824 11.115306 5.643024 8.949435 5.322182 9.831388 3.456802 12.472451 2.193091 13.582174 6.998395 7.522267 2.159404 12.326647 1.095590 13.506107 2.783065 14.951589 6.181086 9.658710 4.341590 12.745453 7.790222 6.983008 2.509545 12.437489 0.000000 9.824643 4.644418 15.999030 2.604985 15.169141 4.034668 11.162839 3.915562 11.115509 3.382890 8.949853 5.642995 9.832356 5.322166 12.473426 3.456816 13.582875 2.193043 7.522482 6.998338 12.326621 2.159506 13.506334 1.095620 14.952502 2.783012 9.660499 6.181264 12.746727 4.341559 6.983361 7.789960 12.437117 2.509691 14.463983 0.000000 7.470123 12.354593 1.017812 18.734739 2.687056 18.177689 5.801353 14.022314 6.067749 13.730596 8.031380 11.738126 7.174973 12.800565 4.565554 15.395702 3.398443 16.373462 9.466348 10.310289 5.306414 14.792918 3.901417 16.086482 2.102943 17.810639 7.632439 12.790566 4.692386 15.801045 9.993044 9.997147 5.948330 14.698143 3.517202 16.951539 0.000000 6.215331 11.251419 1.017484 17.515652 3.319823 16.861029 4.922783 12.760935 4.862892 12.589205 6.973009 10.509793 6.343210 11.484510 3.971251 14.103134 2.640816 15.147739 8.381949 9.080122 3.921693 13.726557 2.611545 14.966141 2.118342 16.550906 6.990936 11.392277 4.469082 14.441272 9.034009 8.659323 4.437371 13.732506 2.108784 15.881174 1.742941 0.000000 12.354061 7.470041 18.734654 1.017814 18.178116 2.687087 14.022413 5.801016 13.730106 6.067547 11.738102 8.031043 12.801082 7.174609 15.395978 4.565334 16.373342 3.398388 10.310169 9.465822 14.792050 5.306407 16.085814 3.901466 17.810698 2.102932 12.791963 7.632350 15.801678 4.692049 9.997340 9.992108 14.696851 5.948436 16.950540 3.517361 19.723451 18.487892 0.000000 11.250703 6.215123 17.515581 1.017469 16.861573 3.319613 12.761040 4.921984 12.588617 4.862539 10.509680 6.972299 11.485073 6.342263 14.103443 3.970575 15.147597 2.640687 9.079936 8.381077 13.725541 3.921968 14.965379 2.612097 16.550999 2.118220 11.393814 6.990112 14.442010 4.468122 8.659693 9.032547 13.731000 4.438044 15.880071 2.110355 18.487945 17.310097 1.742907 0.000000 7.392500 11.734021 2.559199 18.193102 1.041215 17.861079 5.267591 13.653564 6.048726 13.139739 7.544493 11.369090 6.401288 12.579482 3.859362 15.061871 3.343588 15.885731 8.931245 10.001740 5.787772 14.048061 4.517390 15.409345 1.979748 17.367649 6.547687 12.761451 3.446040 15.609109 9.224362 9.929776 6.703683 13.793548 4.663250 16.175085 2.407006 3.554917 19.201645 17.871168 0.000000 11.733347 7.392558 18.192493 2.559277 17.861021 1.041217 13.653344 5.267536 13.138980 6.048719 11.368933 7.544376 12.579724 6.401250 15.061778 3.859310 15.885241 3.343590 10.001512 8.930871 14.046919 5.787835 15.408343 4.517435 17.367254 1.979751 12.762530 6.547953 15.609323 3.445902 9.929698 9.223710 13.792018 6.703761 16.173727 4.663223 19.201063 17.870423 2.407101 3.554693 18.899195 0.000000 1.2228877 0.0467394 0.0451351 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= 262 263 263 263 263 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 17766 NPrTT= 92400 LenC2= 12081 LenP2D= 38031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.34D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1139.22336820392 -1139.35942599025 -0.136057786333 -1139.46558620277 -0.106160212520 -1136.77585240964 2.689733793130 -1139.17149684390 -2.395644434261 -1139.56791339412 -0.396416550216 -1139.63953381565 -0.071620421537 -1139.64950174557 -0.009967929922 -1139.65155466523 -0.002052919657 -1139.65176389092 -0.000209225690 -1139.65177357086 -0.000009679938 -1139.65159187332 0.000181697538 -1139.65160080920 -0.000008935876 -1139.65159485758 0.000005951620 -1139.65160227544 -0.000007417861 -1139.65160250917 -0.000000233731 -1139.65160251386 -0.000000004687 -1139.65160251399 -0.000000000135 -1139.65160251405 -0.000000000063 -1139.65160251399 0.000000000063 -1139.65160251 20 1.136036423402e+03 -6.514440112961e+03 2.309510747762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 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. -4.84444840e-02 -1.01533054e-02 3.63587075e-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 8 8 7 7 7 7 6 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 -0.018466585 0.046576306 0.001276238 0.004835236 -0.057909506 0.001461414 -0.003320264 0.016814772 0.000652274 0.003300641 -0.016652189 0.000643247 -0.013620890 -0.005992880 0.000146990 0.013740575 0.006083132 0.000144622 0.021162834 -0.016411892 -0.000740896 -0.029241560 0.016541647 -0.000830125 0.021670472 0.030479467 0.000496793 -0.032766492 -0.036285568 0.000512446 -0.020301524 -0.035100211 -0.000239857 0.114400820 0.040203407 0.000574543 0.002709556 -0.021115738 -0.000343825 -0.027894541 0.036925003 -0.001077792 -0.007515687 -0.008812189 -0.000069163 0.008021803 0.008081261 -0.000054926 0.002895954 -0.007052009 -0.000105237 -0.002849781 0.006628784 -0.000062562 -0.030101061 0.004831010 -0.000133041 -0.007357222 -0.006971177 -0.000304542 -0.004540346 0.002560765 0.000139618 0.004539031 -0.001926884 0.000114451 -0.010615799 0.020965394 0.000662439 0.010127531 -0.020864812 0.000643410 0.029310349 -0.019334235 -0.001255749 -0.029484486 0.019021818 -0.001263450 -0.002033605 -0.003604930 -0.000051678 0.002925702 0.002587745 -0.000012191 0.008717982 -0.002682408 -0.000198581 -0.008643149 0.002692871 -0.000196460 0.001355462 -0.005964548 -0.000067287 -0.000900006 0.005685139 -0.000044148 -0.002669340 0.006027227 0.000186155 0.002643860 -0.006012668 0.000190545 0.006189048 0.002568844 -0.000009878 -0.006211289 -0.002542497 -0.000009683 0.000932412 -0.003019586 -0.000093721 -0.002334541 0.004068702 0.000158529 -0.000873545 0.002994323 -0.000089683 0.002355315 -0.004090539 0.000160855 0.012848190 -0.010006523 -0.000456407 -0.012941063 0.010015372 -0.000453688 0.114400820 0.017265529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.69205453740 -1139.69208006413 -0.000025526727 -1139.69207569329 0.000004370836 -1139.69208095014 -0.000005256848 -1139.69208109206 -0.000000141918 -1139.69208111191 -0.000000019852 -1139.69208111414 -0.000000002232 -1139.69208111430 -0.000000000151 -1139.69208111430 -0.000000000008 -1139.69208111431 -0.000000000011 -1139.69208111 10 1.134211439766e+03 -6.461206723295e+03 2.284301846104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826190 -18.826187 -14.017116 -14.017114 -13.962540 -13.962530 -9.978420 -9.978416 -9.973154 -9.973128 -9.967398 -9.967391 -9.923250 -9.922819 -9.922813 -9.922811 -9.920854 -9.920850 -9.919002 -9.918997 -9.918659 -9.918656 -9.915131 -9.915117 -9.909452 -9.909446 -1.014283 -1.014047 -0.866780 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1.098818 1.102419 1.110376 1.130237 1.135758 1.193698 1.200454 1.203219 1.210639 1.297833 1.305229 1.308588 1.342959 1.346201 1.363712 1.369550 1.407367 1.435100 1.440801 1.469133 1.470165 1.752952 1.780562 22.254100 22.355865 22.429923 22.449147 22.500138 22.501123 22.558941 22.561340 22.583688 22.595039 22.604090 22.638954 22.653923 22.708275 22.718791 22.734967 22.747773 22.758954 22.786008 22.786516 31.440963 31.441337 31.548970 31.548992 41.528907 41.537176 29.115797 29.115908 22.046763 22.046763 22.047895 22.047895 15.957506 15.957860 15.955211 15.955210 15.953369 15.953472 15.952678 15.952682 15.954001 15.953839 15.954474 15.954600 15.954294 15.954728 15.955320 15.955329 15.953386 15.953530 15.953486 15.953550 2.467928 2.472140 1.853945 1.853968 1.611774 1.625469 2.000796 2.001711 1.721752 1.726840 1.612929 1.744347 1.735178 1.694752 1.692529 1.565562 1.742191 1.657439 1.518761 1.478430 1.686356 1.750549 1.554851 1.561200 1.390136 1.368730 1.386853 1.289116 1.551430 1.534413 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57.394181 57.390292 57.398120 57.399877 57.395029 57.391383 57.392702 57.381690 57.382375 80.073634 80.073748 80.068244 80.068245 105.842016 105.842072 1.134211439766D+03 PT57136S 2017-05-14T08:44:30.000+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 O O N N N N C 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 -0.226652 -0.201398 -0.687820 -0.687776 -0.372258 -0.371997 0.308977 0.297320 0.160921 0.143470 0.432292 0.426082 -0.540118 -0.535725 -0.556393 -0.558854 0.425644 0.426718 -0.373370 -0.385739 -0.399810 -0.396240 -0.347550 -0.349770 0.057365 0.055959 0.273568 0.277107 0.306362 0.306279 0.264045 0.259694 0.257768 0.257693 0.203674 0.203549 0.317157 0.305328 0.317185 0.305425 0.200820 0.201068 0.00000 -13.96253 -9.97842 -9.97842 -9.97315 -9.97313 -9.96740 -9.96739 -9.92325 -9.92282 -9.92281 -9.92281 -9.92085 -9.92085 -9.91900 -9.91900 -9.91866 -9.91866 -9.91513 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85927 0.95339 0.90766 1.03571 1.13126 1.25191 0.23817 0.31405 0.46084 1.13238 0.85927 0.95339 0.90766 1.03563 1.13129 1.25195 0.23817 0.31403 0.46084 1.15910 0.83135 0.81855 0.73076 0.96650 1.02802 1.14853 0.20867 0.29466 0.47019 1.15910 0.83135 0.81857 0.73075 0.96651 1.02140 1.15511 0.20864 0.28452 0.48026 1.15982 0.83038 0.88606 0.79686 0.99338 0.97347 0.94711 0.15138 0.27430 0.36074 1.15982 0.83038 0.88606 0.79689 0.99337 0.97623 0.94436 0.15146 0.27319 0.36169 1.17431 0.81393 0.75403 0.40623 0.93749 0.89322 0.80144 -0.13647 -0.18604 0.23849 1.17431 0.81393 0.75403 0.40619 0.93750 0.89326 0.80143 -0.13646 -0.18609 0.23846 1.17440 0.81383 0.77250 0.33495 0.75507 0.96215 0.83198 0.00735 -0.02570 0.20046 1.17440 0.81383 0.77249 0.33502 0.75506 0.96212 0.83199 0.00730 -0.02534 0.20018 1.17448 0.81386 0.77677 0.33832 0.94544 0.74188 0.83802 -0.14987 -0.11917 0.21203 1.17448 0.81386 0.77679 0.33806 0.94549 0.74199 0.83803 -0.14991 -0.11910 0.21197 1.17428 0.81407 0.74196 0.58053 0.88976 0.94892 0.80507 0.08421 0.21195 0.26390 1.17428 0.81407 0.74196 0.58052 0.88979 0.94893 0.80506 0.08423 0.21183 0.26401 1.17435 0.81391 0.74837 0.62223 0.90785 0.96317 0.74422 0.12218 0.23216 0.20937 1.17435 0.81391 0.74837 0.62221 0.90785 0.96305 0.74435 0.12221 0.23163 0.20988 1.17435 0.81397 0.75510 0.43619 0.89752 0.91464 0.79354 -0.08728 -0.29392 0.22971 1.17435 0.81397 0.75509 0.43623 0.89752 0.91463 0.79354 -0.08731 -0.29224 0.22813 1.17432 0.81400 0.74958 0.55775 0.90099 0.95503 0.77479 0.07462 0.12832 0.24267 1.17432 0.81400 0.74958 0.55768 0.90106 0.95504 0.77479 0.07461 0.12825 0.24268 1.17431 0.81412 0.74595 0.55283 0.91040 0.94076 0.78742 0.04093 0.16548 0.24637 1.17431 0.81412 0.74595 0.55284 0.91039 0.94062 0.78755 0.04084 0.16549 0.24634 1.17437 0.81407 0.74816 0.56908 0.92147 0.91954 0.76989 0.12882 0.05993 0.26135 1.17437 0.81407 0.74816 0.56914 0.92148 0.91916 0.77023 0.12891 0.06130 0.26005 1.17452 0.81399 0.78211 0.27700 0.88803 0.85320 0.77382 0.11886 0.08031 0.18780 1.17452 0.81399 0.78210 0.27704 0.88800 0.85529 0.77176 0.11893 0.07642 0.19171 0.50987 0.21921 0.50987 0.21924 0.50729 0.19324 0.50730 0.19323 0.50991 0.21877 0.50991 0.21876 0.51194 0.23500 0.51193 0.23499 0.51639 0.25507 0.51636 0.25487 0.49448 0.19265 0.49364 0.19127 0.49448 0.19266 0.49364 0.19125 0.50602 0.28230 0.50602 0.28230 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N N C 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 -0.284626 -0.284601 -0.656340 -0.656222 -0.373492 -0.373451 0.303376 0.303440 0.173008 0.172947 0.428237 0.428354 -0.514656 -0.514682 -0.537805 -0.537813 0.366191 0.366073 -0.372077 -0.372014 -0.378565 -0.378464 -0.366672 -0.366873 0.050369 0.050221 0.270916 0.270889 0.299469 0.299470 0.271321 0.271324 0.253064 0.253073 0.228539 0.228767 0.312876 0.315095 0.312857 0.315110 0.211682 0.211682 0.00000 -9.66319067e-05 -1.95408157e-02 -1.23952042e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -0.0497 -3.1505 3.1509 -72.8403 -139.8920 -160.3116 38.3921 -0.5857 -0.3427 51.5076 -15.5440 -35.9636 38.3921 -0.5857 -0.3427 -0.0017 -0.8181 -19.2754 -0.0621 -3.5557 -232.9515 -0.1813 0.1686 -15.6311 -1.7482 -15408.9144 -1126.9775 -213.9379 2210.6234 -34.2155 213.7919 5.6317 -5.2559 9.7692 -4779.8706 -5090.3096 -263.8768 -4.9322 -2.9788 45.3068 0 -1139.6920811 3.996E-9 6.901E-5 38.2946585,-11.5565955,-26.738063,28.5436161,-0.4354366,-0.2548094 C01 [X(C20H16N4O2)] -0.0000966 -0.0195408 -1.2395204 @ -0.000115607 -0.000146380 0.000002313 0.000043946 0.000124446 -0.000009165 0.000102637 -0.000001980 -0.000093024 -0.000104627 -0.000017186 -0.000086538 -0.000017250 0.000202762 -0.000096579 0.000017446 -0.000215255 -0.000065716 -0.000044113 -0.000020126 -0.000002282 0.000101965 0.000058834 0.000011120 0.000130968 -0.000031457 -0.000010999 -0.000105176 -0.000029985 0.000033615 0.000018174 0.000155061 0.000000620 -0.000059161 -0.000160789 -0.000071568 0.000038085 0.000004047 0.000037419 -0.000070696 0.000055556 0.000066653 0.000017316 0.000025410 -0.000061124 -0.000058941 -0.000047298 -0.000084160 -0.000099134 -0.000038792 0.000047862 0.000110654 0.000059944 0.000054314 -0.000055170 0.000113610 -0.000039755 0.000174988 -0.000122508 0.000027913 -0.000034130 0.000011110 0.000019087 0.000034783 0.000001559 0.000002929 0.000038187 0.000029022 -0.000043850 -0.000041339 -0.000055791 -0.000031028 0.000053915 -0.000196012 0.000169217 -0.000047407 0.000230483 0.000124995 -0.000007076 0.000007908 0.000002738 -0.000023002 -0.000012587 -0.000001116 -0.000008624 -0.000006574 -0.000001490 0.000014050 0.000010139 0.000007536 -0.000000271 0.000017218 -0.000002655 0.000011938 -0.000014609 0.000002640 0.000016166 -0.000010739 -0.000004822 -0.000017811 0.000013363 -0.000012083 -0.000013716 0.000017277 0.000033269 -0.000006528 -0.000007158 0.000016445 -0.000013381 0.000004023 0.000002127 -0.000037246 -0.000014024 0.000035801 0.000011670 -0.000002021 0.000003493 0.000046605 0.000008449 0.000035007 -0.000057524 0.000014893 -0.000015097 0.000054437 -0.000013845 -0.000004061 328.23959999999977 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,13,14,17,18,7,8,11,12,9,10,25,26,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:42OONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s1;s2;s7s11;s8s12;s7;s8;s15;s16;s11;s12s19;s9;s10;s17s21;s18s22;s3s5s17;s4s6s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000047627 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.23959999999977 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,13,14,17,18,7,8,11,12,9,10,25,26,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:42OONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s1;s2;s7s11;s8s12;s7;s8;s15;s16;s11;s12s19;s9;s10;s17s21;s18s22;s3s5s17;s4s6s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10824.inp" -scrdir="/scratch/" chk=000047627-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000047627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 14 14 14 14 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 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 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| 0.000225 0.000069 0.009134 0.002243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.119070e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1903.0013660287 292 688 292 90 90 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 0 328.23959999999977 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,13,14,17,18,7,8,11,12,9,10,25,26,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:42OONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s1;s2;s7s11;s8s12;s7;s8;s15;s16;s11;s12s19;s9;s10;s17s21;s18s22;s3s5s17;s4s6s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.191964 0.000000 6.463801 11.387937 0.000000 11.387444 6.463700 17.749217 0.000000 6.376998 10.709692 2.421535 17.171044 0.000000 10.709142 6.377096 17.170596 2.421568 16.822621 0.000000 2.327070 6.586687 4.869633 13.023010 4.239098 12.618250 0.000000 6.586347 2.327148 13.022881 4.869264 12.618396 4.239168 8.404685 0.000000 1.407227 6.471490 5.064631 12.755866 5.050968 12.113570 1.430365 7.978251 0.000000 6.471433 1.407330 12.756305 5.064399 12.114206 5.051004 7.978625 1.430329 7.795126 0.000000 1.435060 4.329627 7.064879 10.742519 6.512150 10.334061 2.294552 6.113950 2.268729 5.706330 0.000000 4.329434 1.434959 10.742528 7.064525 10.334149 6.512135 6.113937 2.294520 5.706098 2.268647 3.827748 0.000000 2.318303 5.337108 6.270046 11.792460 5.381879 11.545082 1.447347 7.321539 2.299757 6.743555 1.393566 5.075724 0.000000 5.336548 2.318240 11.791931 6.269658 11.544803 5.382000 7.321189 1.447356 6.742906 2.299672 5.075485 1.393484 6.384017 0.000000 3.647286 7.942927 3.711142 14.392226 2.837148 14.026080 1.413783 9.809816 2.449593 9.343309 3.695880 7.521834 2.643204 8.734968 0.000000 7.942439 3.647347 14.391920 3.710903 14.026098 2.837231 9.809713 1.413729 9.342771 2.449566 7.521767 3.695788 8.735263 2.643163 11.217024 0.000000 4.185087 8.980348 2.458477 15.382479 2.426762 14.854713 2.435852 10.680131 2.789444 10.357849 4.652179 8.388299 3.854300 9.497274 1.414460 12.065944 0.000000 8.980013 4.185133 15.382547 2.458414 14.855083 2.426771 10.680274 2.435770 10.357525 2.789387 8.388366 4.652065 9.497776 3.854239 12.066246 1.414475 13.013879 0.000000 2.460749 2.893564 8.498186 9.312358 7.900143 8.967344 3.715185 4.739907 3.619292 4.270005 1.437079 2.491979 2.586098 3.826124 5.098774 6.153340 6.089243 6.967957 0.000000 2.893538 2.460661 9.312470 8.497658 8.967521 7.899885 4.739993 3.714941 4.269930 3.619166 2.492122 1.436915 3.826434 2.585701 6.153486 5.098441 6.968012 6.088962 1.378004 0.000000 2.503081 7.694839 4.298925 13.838803 4.888512 13.036335 2.493669 9.005210 1.399250 8.967761 3.632962 6.791439 3.650247 7.684106 2.889063 10.322481 2.483999 11.423734 4.914215 5.366359 0.000000 7.694901 2.503152 13.839598 4.298899 13.037308 4.888535 9.005812 2.493652 8.967942 1.399260 6.791784 3.632876 7.684947 3.650189 10.323309 2.889103 11.424336 2.483994 5.366510 4.914129 10.197848 0.000000 3.734124 8.862426 2.899821 15.119387 3.705930 14.391638 2.821123 10.313257 2.390950 10.181984 4.616372 8.063543 4.231262 9.026352 2.468191 11.654099 1.430373 12.713640 6.002834 6.627464 1.413131 11.358294 0.000000 8.862350 3.734203 15.119980 2.899874 14.392476 3.705906 10.313738 2.821074 10.181998 2.390936 8.063811 4.616281 9.027120 4.231207 11.654799 2.468220 12.714072 1.430359 6.627558 6.002677 11.358079 1.413146 12.570387 0.000000 5.684554 10.385669 1.400888 16.813970 1.319697 16.334988 3.799127 12.148228 4.291016 11.775757 6.076040 9.854034 5.136452 10.985621 2.501048 13.540553 1.501620 14.461026 7.507870 8.442650 3.862254 12.797854 2.559060 14.112449 0.000000 10.385227 5.684592 16.813859 1.400898 16.335271 1.319686 12.148286 3.799017 11.775306 4.290952 9.854044 6.075903 10.986077 5.136364 13.540765 2.501006 14.460894 1.501615 8.442555 7.507536 12.797077 3.862263 14.111840 2.559067 15.918143 0.000000 3.365351 5.390931 6.800019 11.776044 5.572790 11.735575 2.275201 7.553326 3.358452 6.783402 2.208627 5.418029 1.088474 6.789668 3.104820 8.954437 4.468876 9.572019 2.989060 4.350057 4.668474 7.557624 5.088309 8.946067 5.567435 11.073069 0.000000 5.389736 3.365207 11.774649 6.799901 11.734499 5.573249 7.552287 2.275378 6.782042 3.358444 5.417251 2.208383 6.789067 1.088486 8.953398 3.105052 9.570732 4.469089 4.349324 2.988274 7.556025 4.668538 8.944507 5.088459 11.071796 5.567648 7.335181 0.000000 4.533421 8.344778 4.002361 14.789214 2.481223 14.573679 2.206995 10.351589 3.463119 9.751921 4.301759 8.094819 3.031592 9.374943 1.093509 11.765266 2.158847 12.519224 5.612657 6.793727 3.981701 10.623493 3.446329 11.993542 2.663630 14.011083 3.111860 9.690854 0.000000 8.344162 4.533504 14.788568 4.002022 14.573425 2.481323 10.351300 2.207001 9.751193 3.463115 8.094665 4.301724 9.375102 3.031632 11.765038 1.093509 12.518664 2.158846 6.793537 5.612316 10.622433 3.981741 11.992576 3.446340 14.010581 2.663537 9.691746 3.112220 12.385734 0.000000 3.431395 2.557589 9.061464 8.984696 8.210255 8.905382 4.203554 4.742191 4.422778 3.957246 2.154558 2.742356 2.849255 4.134868 5.490494 6.132333 6.638087 6.742208 1.095472 2.141528 5.783398 4.836320 6.749605 6.187975 7.975205 8.242110 2.836030 4.867918 5.810598 6.912396 0.000000 2.557538 3.431237 8.984492 9.060536 8.905471 8.209783 4.742165 4.203089 3.957071 4.422489 2.742504 2.154363 4.135090 2.848667 6.132323 5.489884 6.742107 6.637550 2.141552 1.095461 4.836060 5.783155 6.187742 6.749238 8.242020 7.974575 4.868483 2.834909 6.912426 5.809952 3.110239 0.000000 2.812147 7.870745 4.970172 13.773505 5.854545 12.802628 3.484750 8.918989 2.181394 9.055380 4.160746 6.811124 4.474789 7.531716 3.981995 10.169695 3.481854 11.354601 5.264131 5.442182 1.093089 10.352749 2.196177 11.426156 4.753329 12.667511 5.539526 7.251396 5.074566 10.359344 6.240599 4.719222 0.000000 7.870983 2.812189 13.774705 4.970265 12.803949 5.854538 8.919839 3.484732 9.055805 2.181413 6.811597 4.160651 7.532739 4.474714 10.170825 3.982029 11.355528 3.481855 5.442419 5.264119 10.353028 1.093087 11.426689 2.196205 12.668650 4.753361 7.253182 5.539528 10.360717 5.074599 4.719552 6.240470 10.618673 0.000000 4.644261 9.824573 2.604776 15.998125 4.034833 15.167976 3.915577 11.162130 3.382824 11.115305 5.643024 8.949436 5.322182 9.831387 3.456802 12.472450 2.193091 13.582174 6.998395 7.522267 2.159404 12.326647 1.095590 13.506106 2.783066 14.951588 6.181086 9.658710 4.341590 12.745452 7.790222 6.983007 2.509545 12.437489 0.000000 9.824643 4.644418 15.999030 2.604985 15.169141 4.034668 11.162838 3.915561 11.115509 3.382889 8.949853 5.642994 9.832356 5.322166 12.473425 3.456815 13.582875 2.193043 7.522482 6.998338 12.326621 2.159505 13.506334 1.095621 14.952502 2.783012 9.660499 6.181263 12.746726 4.341558 6.983361 7.789960 12.437117 2.509691 14.463982 0.000000 7.470123 12.354593 1.017813 18.734739 2.687056 18.177689 5.801353 14.022315 6.067750 13.730596 8.031380 11.738126 7.174973 12.800565 4.565555 15.395702 3.398443 16.373462 9.466348 10.310289 5.306415 14.792918 3.901418 16.086481 2.102943 17.810639 7.632439 12.790567 4.692386 15.801045 9.993044 9.997147 5.948330 14.698143 3.517202 16.951539 0.000000 6.215332 11.251419 1.017485 17.515653 3.319823 16.861030 4.922784 12.760936 4.862892 12.589206 6.973010 10.509794 6.343210 11.484510 3.971252 14.103134 2.640817 15.147739 8.381949 9.080123 3.921693 13.726557 2.611545 14.966141 2.118343 16.550906 6.990937 11.392278 4.469083 14.441272 9.034010 8.659323 4.437372 13.732506 2.108785 15.881174 1.742941 0.000000 12.354061 7.470041 18.734654 1.017814 18.178116 2.687086 14.022413 5.801016 13.730106 6.067547 11.738102 8.031042 12.801082 7.174609 15.395978 4.565333 16.373342 3.398388 10.310169 9.465821 14.792049 5.306407 16.085814 3.901466 17.810698 2.102932 12.791963 7.632349 15.801677 4.692049 9.997340 9.992108 14.696850 5.948436 16.950539 3.517361 19.723451 18.487892 0.000000 11.250702 6.215123 17.515581 1.017469 16.861572 3.319612 12.761039 4.921983 12.588617 4.862539 10.509680 6.972299 11.485073 6.342263 14.103442 3.970575 15.147597 2.640687 9.079936 8.381076 13.725541 3.921968 14.965379 2.612097 16.551000 2.118219 11.393814 6.990112 14.442009 4.468122 8.659693 9.032547 13.730999 4.438044 15.880071 2.110354 18.487945 17.310097 1.742907 0.000000 7.392500 11.734020 2.559199 18.193102 1.041216 17.861079 5.267591 13.653565 6.048726 13.139739 7.544493 11.369091 6.401288 12.579482 3.859362 15.061871 3.343588 15.885731 8.931245 10.001740 5.787772 14.048061 4.517390 15.409345 1.979748 17.367649 6.547686 12.761451 3.446040 15.609108 9.224362 9.929776 6.703683 13.793548 4.663250 16.175085 2.407006 3.554917 19.201645 17.871168 0.000000 11.733348 7.392558 18.192493 2.559276 17.861021 1.041217 13.653344 5.267536 13.138980 6.048720 11.368934 7.544376 12.579724 6.401251 15.061778 3.859310 15.885242 3.343591 10.001513 8.930871 14.046919 5.787835 15.408343 4.517435 17.367255 1.979752 12.762531 6.547953 15.609323 3.445903 9.929698 9.223710 13.792018 6.703761 16.173727 4.663223 19.201064 17.870424 2.407100 3.554693 18.899195 0.000000 C20H16N4O2 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 0 328.23959999999977 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,13,14,17,18,7,8,11,12,9,10,25,26,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:42OONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s1;s2;s7s11;s8s12;s7;s8;s15;s16;s11;s12s19;s9;s10;s17s21;s18s22;s3s5s17;s4s6s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2228878 0.0467394 0.0451351 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= 17766 NPrTT= 92400 LenC2= 12081 LenP2D= 38031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.34D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 260 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1139.29453818049 -1139.37479678993 -0.080258609440 -1139.38077813937 -0.005981349440 -1139.30201481806 0.078763321310 -1139.66275009764 -0.360735279578 -1139.68635992323 -0.023609825592 -1139.69123200319 -0.004872079957 -1139.69204390690 -0.000811903718 -1139.69211346903 -0.000069562128 -1139.69213145566 -0.000017986632 -1139.69213668914 -0.000005233479 -1139.69207442951 0.000062259632 -1139.69208256645 -0.000008136935 -1139.69208015279 0.000002413653 -1139.69208297661 -0.000002823816 -1139.69208305741 -0.000000080807 -1139.69208305970 -0.000000002287 -1139.69208305983 -0.000000000126 -1139.69208305982 0.000000000005 -1139.69208306 19 1.134211424442e+03 -6.461206700640e+03 2.284301827110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278410 IEndB= 278410 NGot= 402653184 MDV= 402476971 LenX= 402476971 LenY= 402391266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652468 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 3.14D+03 5.15D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 5.47D+02 3.65D+00. 126 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 2.61D+00 1.26D-01. 126 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.66D-03 2.88D-03. 105 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 4.37D-07 6.80D-05. 18 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 4.39D-11 4.60D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 5.05D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 629 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 372.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 766.073 22.378 245.713 0.006 0.005 105.512 1334.974 129.678 608.469 0.053 0.027 166.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4573S 2017-05-14T09:03:51.000+02:00 -18.82619 -18.82619 -14.01712 -14.01711 -13.96254 -13.96253 -9.97842 -9.97842 -9.97315 -9.97313 -9.96740 -9.96739 -9.92325 -9.92282 -9.92281 -9.92281 -9.92085 -9.92085 -9.91900 -9.91900 -9.91866 -9.91866 -9.91513 -9.91512 -9.90945 -9.90945 -1.01428 -1.01405 -0.86678 -0.86677 -0.78796 -0.78737 -0.77313 -0.77300 -0.75631 -0.73870 -0.72416 -0.69739 -0.68740 -0.67870 -0.65274 -0.61062 -0.58830 -0.58152 -0.55689 -0.54383 -0.53288 -0.53077 -0.52357 -0.51066 -0.49062 -0.49044 -0.47737 -0.47464 -0.45771 -0.45384 -0.43779 -0.43153 -0.41919 -0.41305 -0.40555 -0.40204 -0.39604 -0.39333 -0.38975 -0.37803 -0.37405 -0.37298 -0.34818 -0.34472 -0.34429 -0.34021 -0.33549 -0.33535 -0.33199 -0.31341 -0.30378 -0.30284 -0.30021 -0.28506 -0.27252 -0.25844 -0.22726 -0.21999 -0.21644 -0.20623 -0.20621 -0.19539 -0.19523 -0.18066 -0.10002 -0.05588 -0.05572 -0.04608 -0.02416 0.00970 0.02912 0.03618 0.04571 0.04826 0.05523 0.06008 0.07209 0.08752 0.08890 0.09524 0.09994 0.10484 0.10919 0.10958 0.12421 0.12543 0.12567 0.12891 0.13957 0.14117 0.15128 0.15683 0.16895 0.17044 0.17711 0.17836 0.18658 0.19513 0.19848 0.20962 0.21137 0.21450 0.22721 0.23364 0.24011 0.25143 0.25720 0.26013 0.26620 0.26767 0.27626 0.27657 0.27803 0.27998 0.28755 0.29216 0.30007 0.30237 0.31992 0.32531 0.32574 0.32827 0.33111 0.33668 0.33846 0.34383 0.34524 0.35641 0.35791 0.36165 0.36393 0.37177 0.37373 0.37930 0.38342 0.38620 0.38930 0.39235 0.39679 0.40287 0.40480 0.40766 0.41159 0.41514 0.41582 0.41863 0.42145 0.42528 0.43000 0.43402 0.43996 0.44304 0.44765 0.44911 0.47373 0.48505 0.48977 0.49176 0.49558 0.49655 0.50962 0.51970 0.52082 0.53039 0.53401 0.54818 0.54856 0.57304 0.57798 0.58855 0.59077 0.60342 0.60653 0.61464 0.62698 0.62987 0.63041 0.65807 0.67146 0.68690 0.68764 0.70187 0.70500 0.71639 0.72043 0.74816 0.75078 0.76761 0.77245 0.77529 0.79418 0.80021 0.81435 0.83766 0.85934 0.86268 0.86594 0.90065 0.91630 0.91681 0.93091 0.93800 0.94570 0.94759 0.96276 0.96489 0.96995 0.97499 1.00482 1.01467 1.02133 1.03092 1.03625 1.05914 1.07258 1.07337 1.07828 1.09882 1.10242 1.11038 1.13024 1.13576 1.19370 1.20045 1.20322 1.21064 1.29783 1.30523 1.30859 1.34296 1.34620 1.36371 1.36955 1.40737 1.43510 1.44080 1.46913 1.47017 1.75295 1.78056 22.25410 22.35586 22.42992 22.44915 22.50014 22.50112 22.55894 22.56134 22.58369 22.59504 22.60409 22.63895 22.65392 22.70827 22.71879 22.73497 22.74777 22.75895 22.78601 22.78652 31.44096 31.44134 31.54897 31.54899 41.52891 41.53718 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N N C 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 -0.284624 -0.284599 -0.656325 -0.656235 -0.373491 -0.373447 0.303380 0.303440 0.172999 0.172943 0.428236 0.428352 -0.514658 -0.514682 -0.537816 -0.537796 0.366208 0.366061 -0.372078 -0.372015 -0.378558 -0.378470 -0.366666 -0.366883 0.050344 0.050240 0.270917 0.270890 0.299474 0.299468 0.271321 0.271324 0.253062 0.253077 0.228537 0.228771 0.312875 0.315093 0.312857 0.315111 0.211682 0.211681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N C C C C C C C C C C C C C C C C C C C C -0.284624 -0.284599 -0.028356 -0.028267 -0.161809 -0.161766 0.303380 0.303440 0.172999 0.172943 0.428236 0.428352 -0.243741 -0.243793 -0.238342 -0.238328 0.366208 0.366061 -0.100758 -0.100691 -0.125496 -0.125393 -0.138129 -0.138112 0.050344 0.050240 0.00000 3.04854436e-04 1.33014988e-03 1.23966391e+00 7.66073170e+02 2.23779838e+01 2.45712508e+02 6.42489260e-03 5.40067159e-03 1.05512397e+02 -0.0014 0.0012 0.0014 3.4728 4.7920 16.2620 19.8504 28.3550 35.8878 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 19.8497 28.3198 35.8839 49.1782 65.2173 65.8510 97.8924 110.0012 136.1369 142.9917 176.4863 204.8031 206.3842 248.9918 282.2188 292.9201 318.6645 330.6126 350.0240 353.5761 372.1918 422.0145 427.6786 436.2323 438.0032 449.0878 455.9408 456.4721 481.0154 507.0938 515.4066 538.1733 548.1777 572.5244 574.9869 588.5865 593.7315 618.4575 667.1848 679.3095 692.4845 695.8416 720.6461 723.3633 748.4409 752.8635 754.9580 807.2146 807.4817 817.7357 818.6949 825.6880 826.5131 829.0029 841.1747 880.6257 881.5116 890.5680 926.9245 926.9433 938.1027 938.1828 946.2550 946.4067 966.0140 1041.7430 1041.7457 1070.4125 1070.7863 1099.5160 1099.7813 1117.8708 1119.5331 1143.5224 1153.2001 1183.2831 1186.3684 1228.9102 1257.9119 1260.7983 1268.6860 1273.4322 1284.9437 1297.8479 1304.7819 1360.1327 1362.6964 1398.3885 1399.2759 1444.8940 1447.8645 1457.4550 1478.8765 1515.5667 1582.7831 1582.8631 1600.0819 1603.3806 1605.4530 1619.5520 1624.8820 1637.0757 1637.5532 1646.4070 3139.7057 3139.9367 3144.0412 3153.8572 3169.8572 3169.8625 3174.8971 3174.9268 3224.0967 3224.2261 3323.6597 3323.7070 3533.9385 3534.0160 3678.6848 3678.7667 6.7374 6.3837 4.7008 6.3094 4.8624 4.6420 6.8027 5.9281 7.1641 6.5719 4.9648 5.5640 3.1267 5.0796 4.4736 3.9976 5.4066 4.0331 3.5701 6.1807 4.7035 1.4732 1.1654 3.0903 2.3650 3.3165 1.1664 1.1895 4.6476 4.0178 3.7848 3.8937 3.3405 4.1633 4.0555 3.9546 4.8292 4.1974 5.0853 5.4403 3.1004 3.4993 5.5342 5.3019 4.4925 3.6634 4.1347 1.4346 1.4358 3.4356 1.6418 1.4045 1.4746 1.5003 4.8105 7.4918 1.9445 5.9981 3.6518 3.6630 1.4978 1.4997 1.3944 1.3931 1.1010 1.7425 1.7435 1.6382 1.6371 1.7403 1.7265 2.0453 1.9595 1.4743 1.2980 1.7561 1.7801 2.6596 3.9089 3.1703 1.9093 1.8672 1.8876 1.8112 1.7590 3.8879 3.9445 4.7024 4.5760 4.2442 4.3918 5.7718 4.2666 5.0531 5.3959 5.3918 5.7451 4.1031 4.8767 5.4807 5.0706 1.4704 1.5231 5.9514 1.0884 1.0884 1.0949 1.0867 1.0930 1.0930 1.0960 1.0960 1.0980 1.0980 1.0762 1.0761 1.0451 1.0451 1.1034 1.1034 0.0016 0.0030 0.0036 0.0090 0.0122 0.0119 0.0384 0.0423 0.0782 0.0792 0.0911 0.1375 0.0785 0.1855 0.2099 0.2021 0.3235 0.2597 0.2577 0.4553 0.3839 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