Gaussian 09 GINC-KIMIK2034 CBGUSER 000183995 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.2267999999998 0 1 AuxInfo=1/0/N:23,19,16,22,21,10,7,18,15,17,14,11,13,20,12,6,4,9,8,5,3,2,1/CRV:1.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1/rA:45O1N2N2C3C3C3CC3C3CC3C3C3C3C3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;;s4;s3s6;s5;s6;s4;s8;s9;s6;s11s13;s7;s12;s14s17;s10;s1s9;s12;s20;s21;s7;s7;s10;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20722.inp" -scrdir="/scratch/" chk=000183995.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183995 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 16 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 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 19 19 19 20 21 21 22 22 22 23 23 20 3 5 8 5 7 11 9 8 10 14 16 24 25 12 13 20 19 26 27 15 28 17 21 15 29 18 30 31 32 33 34 18 35 36 37 38 39 22 23 40 41 42 43 44 45 1.2081 1.2466 1.4464 1.4489 1.4177 1.5061 1.4003 1.4045 1.4123 1.5061 1.4021 1.528 1.1183 1.1087 1.4137 1.3998 1.5072 1.5276 1.1177 1.1097 1.3983 1.0903 1.4034 1.4736 1.3957 1.0897 1.3965 1.089 1.0897 1.0958 1.0949 1.1002 1.3957 1.0895 1.0894 1.0969 1.095 1.0979 1.4983 1.3332 1.097 1.1048 1.0963 1.0988 1.0825 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 3 2 5 5 7 2 2 4 8 8 10 4 4 4 16 16 24 3 3 6 5 5 13 6 6 6 19 19 26 4 4 15 8 8 17 9 9 15 6 6 18 11 11 13 7 7 7 32 32 33 12 12 18 14 14 17 10 10 10 37 37 38 1 1 9 12 12 23 20 20 20 41 41 42 21 21 44 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 5 8 7 11 11 4 9 9 10 14 14 16 24 25 24 25 25 6 12 12 13 20 20 19 26 27 26 27 27 15 28 28 17 21 21 15 29 29 18 30 30 13 31 31 32 33 34 33 34 34 18 35 35 17 36 36 37 38 39 38 39 39 9 22 22 23 40 40 41 42 43 42 43 43 44 45 45 118.4736 117.4872 121.5158 118.5556 119.9286 115.6334 123.7998 120.4108 121.9975 118.495 119.5044 110.7514 110.7225 110.3823 109.3545 110.1595 105.3348 120.1038 118.3785 121.2267 119.9239 121.6366 118.4395 111.2616 110.8407 110.1641 109.9109 109.8128 104.6504 120.895 119.5234 119.5799 118.6061 120.7303 120.6625 119.899 119.9795 120.1209 120.7052 119.6231 119.6716 120.2701 119.8109 119.9189 111.7509 111.3532 110.8404 107.9054 107.2242 107.5647 120.5214 119.4284 120.0501 120.3862 119.8025 119.8104 111.3853 111.3429 111.4523 107.7073 107.0165 107.7226 122.4142 123.1219 114.4637 123.5639 115.4181 121.0052 109.9179 112.855 111.644 106.8205 107.0633 108.2631 122.5056 124.0895 113.3933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 2 2 7 7 11 11 5 5 5 11 11 11 5 5 7 7 2 2 4 4 10 10 14 14 8 8 8 14 14 14 8 8 10 10 4 4 4 24 24 24 25 25 25 3 3 6 6 5 5 20 20 5 5 13 13 6 6 6 26 26 26 27 27 27 4 4 28 28 8 8 21 21 8 8 17 17 9 9 29 29 6 6 30 30 12 12 35 35 1 1 1 9 9 9 12 12 40 40 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 20 20 21 21 21 21 3 5 5 8 8 5 5 5 5 7 7 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 20 20 20 20 19 19 19 19 19 19 19 19 19 15 15 15 15 17 17 17 17 21 21 21 21 15 15 15 15 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 8 4 9 6 12 2 9 2 9 16 24 25 16 24 25 15 28 15 28 13 20 13 20 3 12 3 12 19 26 27 19 26 27 18 30 18 30 32 33 34 32 33 34 32 33 34 17 21 17 21 15 29 15 29 1 22 1 22 37 38 39 37 38 39 37 38 39 13 31 13 31 18 35 18 35 23 40 23 40 11 31 11 31 17 36 17 36 14 36 14 36 41 42 43 41 42 43 44 45 44 45 176.7332 -133.7221 50.8132 -78.2032 107.9164 6.2663 -178.1033 -173.6704 1.9599 -88.5156 32.9683 149.2126 91.4203 -147.0958 -30.8515 -0.1864 179.3337 179.8758 -0.6041 172.7322 -7.3964 -2.5261 177.3452 8.4705 -177.8265 -170.8839 2.819 -81.0599 41.5653 156.9117 98.2883 -139.0865 -23.7402 -1.2055 178.8972 179.4235 -0.4738 -58.6935 -179.4501 60.845 179.0204 58.2638 -61.4411 63.7082 -57.0483 -176.7533 171.1776 -9.2031 -2.6311 176.9882 1.2939 -178.4097 -178.5815 1.7148 83.8885 -96.2822 -96.2382 83.591 -58.9495 -179.1954 60.4936 177.8913 57.6454 -62.6656 63.2824 -56.9635 -177.2745 -1.0307 179.0695 179.4494 -0.4504 0.8197 -179.0368 -178.7998 1.3436 -136.9759 41.7274 42.6355 -138.6611 0.4753 -179.6249 -179.8214 0.0783 -0.5541 179.7964 179.3432 -0.3063 0.7509 -179.5996 -179.3934 0.256 -105.1091 135.7646 13.5473 75.063 -44.0633 -166.2806 178.9349 0.2567 0.3013 -178.3769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14885 LenP2D= 46680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.83D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00123 0.00372 0.00393 0.00468 0.00607 0.00825 0.01290 0.01460 0.01519 0.01556 0.01732 0.01834 0.01926 0.02032 0.02041 0.02073 0.02095 0.02099 0.02109 0.02113 0.02122 0.02131 0.02142 0.02188 0.02877 0.02973 0.03028 0.03197 0.03880 0.04189 0.04669 0.05395 0.05512 0.05544 0.05565 0.05606 0.05648 0.06570 0.07279 0.07772 0.09297 0.09353 0.10066 0.12825 0.13099 0.15293 0.15587 0.15908 0.15963 0.15991 0.15993 0.15998 0.16000 0.16002 0.16003 0.16009 0.16021 0.16054 0.16060 0.16062 0.16076 0.16363 0.16630 0.20566 0.22026 0.22106 0.22110 0.23239 0.23379 0.23476 0.24106 0.24673 0.24733 0.24912 0.25166 0.25474 0.25993 0.27947 0.29223 0.29543 0.29633 0.31609 0.31706 0.31762 0.31868 0.32154 0.32561 0.32691 0.32750 0.33057 0.33357 0.33657 0.33819 0.34008 0.34026 0.34103 0.34148 0.34244 0.34254 0.34370 0.34775 0.34837 0.34852 0.34895 0.34900 0.34930 0.35692 0.35900 0.36854 0.38096 0.39297 0.40331 0.41503 0.42054 0.42915 0.44619 0.44826 0.45346 0.45661 0.45783 0.46263 0.46980 0.48501 0.58546 0.67222 0.78454 0.93169 1.33378 RFO step: Lambda=-1.55901495D-07. 1 2 0.00111009 0.00000069 0.00000043 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.39416 2.47196 2.69247 2.69327 2.70694 2.87280 2.67196 2.70969 2.73228 2.87894 2.67074 2.93462 2.08702 2.09110 2.73971 2.67052 2.85482 2.93389 2.08146 2.09176 2.67028 2.07189 2.68230 2.79762 2.66896 2.06932 2.67228 2.07211 2.07002 2.08818 2.08892 2.08718 2.65306 2.06773 2.07051 2.08831 2.08929 2.08541 2.88983 2.57598 2.06540 2.08137 2.09471 2.08287 2.06851 2.07300 1.98993 2.08381 2.11966 2.06365 2.09863 2.02953 2.14495 2.10863 2.18583 2.05692 2.04024 1.96441 1.91434 1.90215 1.89886 1.90365 1.87848 2.21139 1.97126 2.10049 2.07742 2.16233 2.04257 1.96806 1.92931 1.88711 1.89482 1.89631 1.88634 2.11719 2.07442 2.09152 2.07432 2.10566 2.10307 2.10299 2.07193 2.10814 2.13114 2.06586 2.08618 2.09476 2.09607 2.09225 1.93944 1.93101 1.93080 1.88775 1.88403 1.88910 2.11078 2.08192 2.09013 2.09270 2.09252 2.09785 1.93808 1.92555 1.93362 1.88775 1.89395 1.88328 2.09731 2.10726 2.05990 2.19581 2.02575 2.06144 1.97599 1.87825 1.91806 1.88835 1.92068 1.87935 2.09532 2.15499 2.03261 3.10051 2.78629 -0.34247 -0.02992 3.10199 -0.00319 3.12586 -3.09121 0.03784 -1.41002 0.70658 2.75901 1.67694 -2.48964 -0.43722 0.00844 3.13860 -3.08025 0.04991 3.06232 -0.12571 -0.06588 3.02928 -0.03349 3.11843 3.13040 -0.00086 -1.38032 0.74428 2.80589 1.73917 -2.41942 -0.35781 0.00461 -3.13273 -3.11656 0.02928 -1.01483 -3.11215 1.07768 -3.14023 1.04563 -1.04773 1.09848 -0.99885 -3.09220 -3.13271 -0.00891 -0.00011 3.12369 0.04782 -3.11039 -3.05050 0.07447 2.26624 -1.08047 -0.92094 2.01554 -0.98348 -3.07630 1.12251 -3.12747 1.06289 -1.02148 1.10820 -0.98462 -3.06900 -0.02627 3.13115 3.12687 0.00110 -0.00260 3.11013 -3.12642 -0.01370 2.89046 -0.23020 -0.26922 2.89331 -0.00262 3.12319 -3.12724 -0.00144 -0.00738 -3.13308 3.12992 0.00421 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0.00001 0.00006 0.00014 0.00008 0.00011 0.00019 0.00013 0.00010 -0.00001 0.00005 -0.00006 0.00020 0.00021 -0.00013 -0.00012 0.00005 -0.00029 0.00022 -0.00011 0.00039 0.00032 0.00035 0.00022 0.00015 0.00017 0.00003 -0.00006 0.00019 0.00010 -0.00020 -0.00024 -0.00021 -0.00028 -0.00032 -0.00029 -0.00019 -0.00022 -0.00020 -0.00020 0.00023 0.00009 0.00053 0.00015 0.00002 0.00014 0.00001 -0.00011 0.00002 -0.00011 0.00003 -0.00007 -0.00012 -0.00010 -0.00003 -0.00008 -0.00006 -0.00004 -0.00009 -0.00007 -0.00008 0.00000 0.00003 0.00011 0.00001 0.00001 -0.00042 -0.00042 0.00010 0.00034 0.00054 0.00078 -0.00005 -0.00013 0.00009 0.00001 0.00007 -0.00013 0.00017 -0.00004 -0.00009 0.00011 -0.00009 0.00011 -0.00051 -0.00046 -0.00038 -0.00065 -0.00060 -0.00053 0.00018 -0.00011 -0.00007 -0.00036 0.00005 0.00005 0.00006 0.00006 -0.00007 0.00001 -0.00005 -0.00011 0.00001 -0.00009 -0.00005 -0.00013 0.00009 0.00002 0.00011 0.00013 -0.00020 0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00003 -0.00010 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00006 0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00007 -0.00006 -0.00004 0.00002 -0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00004 -0.00006 -0.00004 0.00010 0.00008 -0.00015 0.00008 -0.00006 0.00001 0.00004 0.00026 -0.00004 -0.00006 0.00004 -0.00009 -0.00014 0.00002 -0.00001 -0.00001 -0.00003 0.00013 -0.00010 -0.00013 0.00002 0.00008 -0.00010 0.00013 0.00001 0.00002 0.00002 -0.00004 -0.00005 -0.00005 0.00011 -0.00003 -0.00013 0.00017 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00006 0.00002 -0.00008 0.00008 -0.00002 -0.00003 0.00002 0.00003 0.00005 -0.00007 0.00002 0.00000 -0.00002 0.00004 0.00004 -0.00007 0.00003 -0.00002 -0.00001 -0.00011 -0.00020 0.00034 0.00023 -0.00029 0.00005 0.00019 -0.00001 -0.00006 -0.00004 -0.00003 -0.00006 -0.00006 0.00011 -0.00005 0.00067 -0.00073 -0.00102 -0.00041 0.00012 -0.00026 0.00002 -0.00032 -0.00004 0.00114 0.00135 0.00113 0.00120 0.00140 0.00118 0.00010 0.00003 0.00005 -0.00002 0.00022 0.00019 -0.00008 -0.00011 0.00014 -0.00041 0.00047 -0.00009 0.00068 0.00048 0.00055 0.00035 0.00015 0.00022 -0.00008 -0.00008 0.00022 0.00022 -0.00034 -0.00028 -0.00031 -0.00050 -0.00044 -0.00046 -0.00031 -0.00025 -0.00027 -0.00030 0.00006 0.00019 0.00055 0.00014 0.00007 0.00016 0.00009 0.00078 0.00093 0.00075 0.00091 -0.00034 -0.00042 -0.00038 -0.00020 -0.00029 -0.00025 -0.00023 -0.00032 -0.00028 -0.00004 -0.00007 0.00004 0.00000 -0.00013 -0.00009 -0.00048 -0.00045 -0.00001 0.00029 0.00036 0.00065 -0.00009 -0.00006 -0.00001 0.00002 0.00014 -0.00007 0.00014 -0.00006 -0.00003 0.00017 -0.00007 0.00014 -0.00176 -0.00182 -0.00171 -0.00193 -0.00198 -0.00187 0.00016 -0.00002 -0.00015 -0.00033 2.39421 2.47201 2.69253 2.69333 2.70687 2.87281 2.67191 2.70958 2.73229 2.87884 2.67069 2.93449 2.08710 2.09112 2.73982 2.67065 2.85462 2.93389 2.08145 2.09178 2.67033 2.07188 2.68229 2.79765 2.66887 2.06931 2.67226 2.07210 2.07001 2.08818 2.08891 2.08714 2.65300 2.06774 2.07050 2.08830 2.08927 2.08543 2.88975 2.57592 2.06537 2.08140 2.09467 2.08288 2.06847 2.07299 1.98992 2.08385 2.11961 2.06360 2.09873 2.02961 2.14480 2.10871 2.18578 2.05693 2.04027 1.96467 1.91430 1.90209 1.89891 1.90356 1.87834 2.21141 1.97126 2.10048 2.07739 2.16246 2.04246 1.96793 1.92932 1.88719 1.89472 1.89644 1.88635 2.11721 2.07444 2.09148 2.07427 2.10561 2.10317 2.10296 2.07179 2.10831 2.13114 2.06585 2.08619 2.09477 2.09601 2.09231 1.93946 1.93092 1.93089 1.88774 1.88400 1.88912 2.11081 2.08197 2.09005 2.09272 2.09252 2.09783 1.93811 1.92559 1.93355 1.88778 1.89394 1.88327 2.09719 2.10707 2.06024 2.19605 2.02545 2.06150 1.97617 1.87824 1.91800 1.88831 1.92065 1.87929 2.09525 2.15510 2.03256 3.10118 2.78556 -0.34349 -0.03033 3.10211 -0.00345 3.12587 -3.09153 0.03780 -1.40887 0.70793 2.76014 1.67814 -2.48824 -0.43604 0.00855 3.13863 -3.08020 0.04989 3.06254 -0.12552 -0.06596 3.02917 -0.03335 3.11802 3.13087 -0.00095 -1.37964 0.74476 2.80644 1.73952 -2.41927 -0.35759 0.00454 -3.13281 -3.11633 0.02951 -1.01517 -3.11244 1.07737 -3.14073 1.04519 -1.04819 1.09817 -0.99909 -3.09247 -3.13300 -0.00885 0.00008 3.12424 0.04796 -3.11032 -3.05034 0.07456 2.26701 -1.07954 -0.92019 2.01644 -0.98382 -3.07673 1.12212 -3.12768 1.06260 -1.02173 1.10797 -0.98494 -3.06928 -0.02631 3.13108 3.12690 0.00110 -0.00272 3.11003 -3.12691 -0.01415 2.89045 -0.22991 -0.26886 2.89396 -0.00271 3.12313 -3.12725 -0.00142 -0.00724 -3.13315 3.13006 0.00415 0.00623 3.13209 -3.10640 0.01946 -2.92452 1.27266 -0.76902 0.42324 -1.66276 2.57874 3.14047 -0.02689 -0.02275 3.09308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000021 0.004273 0.001110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.216591e-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 R46 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 19 19 19 20 21 21 22 22 22 23 23 20 3 5 8 5 7 11 9 8 10 14 16 24 25 12 13 20 19 26 27 15 28 17 21 15 29 18 30 31 32 33 34 18 35 36 37 38 39 22 23 40 41 42 43 44 45 1.2669 1.3081 1.4248 1.4252 1.4324 1.5202 1.4139 1.4339 1.4459 1.5235 1.4133 1.5529 1.1044 1.1066 1.4498 1.4132 1.5107 1.5525 1.1015 1.1069 1.4131 1.0964 1.4194 1.4804 1.4124 1.095 1.4141 1.0965 1.0954 1.105 1.1054 1.1045 1.4039 1.0942 1.0957 1.1051 1.1056 1.1036 1.5292 1.3632 1.093 1.1014 1.1085 1.1022 1.0946 1.097 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 3 2 5 5 7 2 2 4 8 8 10 4 4 4 16 16 24 3 3 6 5 5 13 6 6 6 19 19 26 4 4 15 8 8 17 9 9 15 6 6 18 11 11 13 7 7 7 32 32 33 12 12 18 14 14 17 10 10 10 37 37 38 1 1 9 12 12 23 20 20 20 41 41 42 21 21 44 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 5 8 7 11 11 4 9 9 10 14 14 16 24 25 24 25 25 6 12 12 13 20 20 19 26 27 26 27 27 15 28 28 17 21 21 15 29 29 18 30 30 13 31 31 32 33 34 33 34 34 18 35 35 17 36 36 37 38 39 38 39 39 9 22 22 23 40 40 41 42 43 42 43 43 44 45 45 114.0146 119.3933 121.4477 118.2382 120.2426 116.2837 122.8966 120.8156 125.2389 117.8526 116.897 112.5523 109.6836 108.9852 108.7969 109.071 107.629 126.7033 112.945 120.3494 119.0271 123.8922 117.0304 112.7613 110.5413 108.1236 108.5651 108.6505 108.0791 121.3061 118.8556 119.8351 118.8498 120.6454 120.4968 120.4926 118.7127 120.7877 122.1053 118.3649 119.5294 120.0208 120.0959 119.8771 111.1216 110.6385 110.6269 108.1602 107.9471 108.2375 120.9386 119.2853 119.7554 119.903 119.8927 120.1979 111.0436 110.326 110.7884 108.1601 108.5155 107.9041 120.1668 120.7374 118.0233 125.8109 116.0669 118.1118 113.2158 107.6159 109.8965 108.1947 110.0468 107.6789 120.0528 123.4718 116.4602 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 3 3 2 2 7 7 11 11 5 5 5 11 11 11 5 5 7 7 2 2 4 4 10 10 14 14 8 8 8 14 14 14 8 8 10 10 4 4 4 24 24 24 25 25 25 3 3 6 6 5 5 20 20 5 5 13 13 6 6 6 26 26 26 27 27 27 4 4 28 28 8 8 21 21 8 8 17 17 9 9 29 29 6 6 30 30 12 12 35 35 1 1 1 9 9 9 12 12 40 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 20 20 21 21 21 3 5 5 8 8 5 5 5 5 7 7 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 20 20 20 20 19 19 19 19 19 19 19 19 19 15 15 15 15 17 17 17 17 21 21 21 21 15 15 15 15 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 8 4 9 6 12 2 9 2 9 16 24 25 16 24 25 15 28 15 28 13 20 13 20 3 12 3 12 19 26 27 19 26 27 18 30 18 30 32 33 34 32 33 34 32 33 34 17 21 17 21 15 29 15 29 1 22 1 22 37 38 39 37 38 39 37 38 39 13 31 13 31 18 35 18 35 23 40 23 40 11 31 11 31 17 36 17 36 14 36 14 36 41 42 43 41 42 43 44 45 44 177.6462 159.6427 -19.6221 -1.7145 177.7309 -0.1829 179.0983 -177.1133 2.1679 -80.788 40.4843 158.0795 96.0817 -142.6461 -25.0509 0.4836 179.8286 -176.4851 2.8598 175.4579 -7.2028 -3.7746 173.5647 -1.9189 178.6729 179.3587 -0.0495 -79.0864 42.6442 160.7657 99.6469 -138.6224 -20.5009 0.2642 -179.4922 -178.5657 1.6779 -58.1454 -178.3132 61.7466 -179.9222 59.91 -60.0303 62.9381 -57.2297 -177.17 -179.4908 -0.5104 -0.006 178.9744 2.7398 -178.2124 -174.7808 4.2669 129.8458 -61.9064 -52.7659 115.4819 -56.3494 -176.2593 64.3149 -179.1909 60.8992 -58.5266 63.4951 -56.4148 -175.8406 -1.5049 179.4016 179.1564 0.063 -0.1489 178.1971 -179.1309 -0.7849 165.6113 -13.1894 -15.4252 165.7742 -0.1501 178.9454 -179.1779 -0.0824 -0.4227 -179.5124 179.331 0.2413 0.3588 179.4457 -177.9795 1.1074 -167.4618 73.022 -43.9639 24.3603 -95.1559 147.8583 179.9263 -1.5391 -1.2951 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 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0.75598 0.44771 0.92454 0.89673 0.79870 -0.15340 -0.11606 0.18310 1.17434 0.81403 0.75085 0.54971 0.91147 0.93412 0.79054 0.04810 0.18384 0.24585 1.17435 0.81402 0.75236 0.54110 0.91760 0.92853 0.78644 0.08627 0.19856 0.24465 1.17438 0.81410 0.75648 0.51312 0.94270 0.91160 0.76631 0.15629 -0.02014 0.21509 1.17422 0.81434 0.72713 0.67596 0.93105 0.93628 0.85334 0.23328 0.23985 0.11577 1.17435 0.81399 0.75213 0.55237 0.91562 0.93219 0.78287 0.07385 0.18054 0.24498 1.17437 0.81411 0.75472 0.51001 0.94099 0.91054 0.77531 0.15795 -0.02100 0.22084 1.17422 0.81434 0.72676 0.67402 0.92877 0.93146 0.86071 0.23582 0.23160 0.12000 1.17456 0.81370 0.79369 0.36608 0.72185 0.85901 0.90970 0.15271 0.10619 0.04431 1.17438 0.81399 0.75842 0.48183 0.86199 0.85962 0.90088 0.13574 0.07717 0.10317 1.17417 0.81424 0.73014 0.69772 0.92974 0.94488 0.88078 0.22840 0.23831 0.15063 1.17440 0.81418 0.75769 0.57794 0.85313 0.88944 0.89250 0.25331 0.21756 0.16004 0.51268 0.27729 0.51298 0.27231 0.51323 0.26381 0.51303 0.26737 0.51817 0.23314 0.51744 0.23004 0.51935 0.23720 0.51828 0.24554 0.51438 0.26499 0.51545 0.26503 0.50980 0.23543 0.51767 0.22600 0.51922 0.25119 0.51354 0.25858 0.51556 0.26498 0.51273 0.25158 0.51314 0.24359 0.49855 0.22102 0.50931 0.24362 0.50773 0.24393 0.51760 0.25223 0.51988 0.25514 0.8483 2.6983 2.0526 3.4947 -117.9863 -131.4166 -137.8078 2.1885 6.4619 -3.2471 11.0839 -2.3463 -8.7376 2.1885 6.4619 -3.2471 7.5998 9.3872 2.0894 -8.3350 7.1133 3.9676 -5.8251 -22.9271 5.2588 -25.9515 -5196.7714 -3140.9557 -1078.2500 -173.7520 -57.2433 -145.4405 -25.4608 -195.3593 -17.4265 -1419.8632 -1195.7821 -672.3655 -4.3608 -25.9467 -55.4022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:23,19,16,22,21,10,7,18,15,17,14,11,13,20,12,6,4,9,8,5,3,2,1/CRV:1.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1/rA:45O1N2N2C3C3C3CC3C3CC3C3C3C3C3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;;s4;s3s6;s5;s6;s4;s8;s9;s6;s11s13;s7;s12;s14s17;s10;s1s9;s12;s20;s21;s7;s7;s10;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.052330 0.000000 3.429236 1.308104 0.000000 4.834635 2.426823 3.559572 0.000000 3.601638 1.424792 2.293070 1.432450 0.000000 5.853667 2.931655 2.566120 5.219350 4.351646 0.000000 6.144044 2.856569 4.117459 1.520221 2.575893 5.052021 0.000000 4.480319 2.360597 1.425218 4.768619 3.627689 1.445863 5.008947 0.000000 2.410596 2.511046 2.766324 2.492475 1.433906 5.201801 3.892915 4.173477 0.000000 6.551539 2.865480 3.178571 4.688812 4.194230 1.523467 4.163277 2.636922 5.335881 0.000000 5.112407 3.718606 4.708465 1.413939 2.442892 6.591630 2.544708 6.021340 2.836416 6.097833 0.000000 4.425374 3.612748 2.396706 5.941470 4.678975 2.512114 6.340827 1.449792 4.873725 3.946399 7.079327 0.000000 2.982900 3.778548 4.153764 2.854585 2.453497 6.580297 4.373862 5.570980 1.413180 6.604904 2.447129 6.224582 0.000000 6.872840 4.332337 3.804221 6.626856 5.745853 1.413293 6.389887 2.448937 6.516388 2.503283 8.000705 2.838691 7.912214 0.000000 4.362373 4.248807 4.951012 2.464197 2.826469 7.176746 3.852035 6.360314 2.453035 6.928679 1.413051 7.204908 1.412354 8.566395 0.000000 6.592357 3.356152 4.380289 2.556079 3.344660 5.099080 1.552935 5.098455 4.622387 4.341202 3.452174 6.333219 5.140627 6.316189 4.664539 0.000000 5.754774 4.818859 3.710683 7.203974 6.002340 2.865237 7.432262 2.470327 6.277128 4.385025 8.405976 1.419412 7.638594 2.439315 8.599849 7.330855 0.000000 6.844302 5.110177 4.259157 7.499679 6.449967 2.474162 7.459275 2.841512 6.980258 3.831500 8.810725 2.456586 8.380048 1.414111 9.201574 7.330441 1.403938 0.000000 6.686757 3.191825 3.680907 4.741872 4.286535 2.561554 4.333024 3.399412 5.330516 1.552549 6.057858 4.679439 6.534174 3.446721 6.845230 5.001730 5.183338 4.686396 0.000000 1.266936 3.054589 2.658117 3.900373 2.598889 5.083705 5.173388 3.842975 1.510707 5.589281 4.342390 4.148482 2.493949 6.224330 3.806050 5.815873 5.522134 6.418407 5.566870 0.000000 3.410327 4.063431 2.760319 6.104231 4.748775 3.869226 6.805168 2.545908 4.524914 5.182391 7.024057 1.480434 5.726615 4.318994 6.870022 6.824704 2.517785 3.809951 5.798724 3.531726 0.000000 2.433954 3.373275 2.940043 4.600864 3.301402 4.826414 5.693222 3.762873 2.606071 5.342196 5.204299 4.058816 3.621354 5.848133 4.819926 6.531477 5.263145 6.042098 4.997133 1.529230 3.711640 0.000000 3.957664 5.395738 4.097520 7.368103 5.990115 5.034214 8.142237 3.814633 5.570824 6.425096 8.196437 2.532084 6.653538 5.234324 7.892955 8.157977 3.016861 4.416418 6.985245 4.378234 1.363152 4.458881 0.000000 6.307996 2.580031 3.852869 2.159118 2.758423 4.339370 1.104401 4.525836 4.152850 3.271063 3.372751 5.940064 4.880362 5.640537 4.574537 2.176360 6.923176 6.804329 3.292793 5.229839 6.598855 5.468416 7.947311 0.000000 6.975832 3.895853 5.177730 2.151763 3.444537 6.053601 1.106564 6.079444 4.626145 5.032404 2.644137 7.425887 4.850956 7.368766 4.047663 2.181523 8.510075 8.491484 5.023325 5.993180 7.876024 6.483652 9.203557 1.784491 0.000000 6.299769 2.349979 2.982781 3.834150 3.547072 2.170657 3.181862 2.863056 4.831028 1.101460 5.242285 4.261672 6.000012 3.332028 6.172949 3.241056 4.926372 4.565580 2.170837 5.344045 5.315214 5.370693 6.638177 2.401522 4.091311 0.000000 7.609284 3.916915 4.202241 5.582064 5.223068 2.143676 4.836879 3.485426 6.411369 1.106913 6.987121 4.640955 7.658192 2.548957 7.908199 4.826754 4.799262 3.955946 2.175965 6.680082 5.982554 6.421378 7.169911 3.929320 5.613625 1.787509 0.000000 6.189931 4.591347 5.669039 2.167396 3.436128 7.359521 2.732228 6.921832 3.932725 6.701797 1.096396 8.043301 3.439300 8.759869 2.177230 3.558075 9.335285 9.654538 6.649254 5.437754 8.054682 6.261284 9.248855 3.666147 2.398218 5.784065 7.495438 0.000000 2.761132 4.666605 4.824608 3.949596 3.441625 7.327806 5.468819 6.201687 2.164039 7.495200 3.444558 6.655263 1.095038 8.601459 2.185660 6.195422 8.063850 8.932224 7.395963 2.655282 5.942459 3.779768 6.681546 5.956121 5.926515 6.959990 8.569597 4.350554 0.000000 7.892965 5.036461 4.712499 7.188343 6.459259 2.161530 6.745151 3.441322 7.355658 2.653030 8.592407 3.935147 8.732409 1.096514 9.280708 6.648472 3.429246 2.174979 3.523331 7.173503 5.415382 6.742368 6.308767 5.907614 7.643342 3.570412 2.245676 9.265619 9.481202 0.000000 5.067683 5.343843 6.022373 3.452736 3.921862 8.271759 4.722514 7.438086 3.442976 8.005599 2.179215 8.236322 2.176237 9.660296 1.095406 5.488309 9.641009 10.278717 7.887274 4.668080 7.812884 5.686409 8.765351 5.511797 4.735102 7.230825 8.971939 2.507806 2.518542 10.374779 0.000000 6.722386 4.052192 4.991033 2.815692 3.734357 6.015985 2.206674 5.842850 4.803191 5.386491 3.291854 6.966407 5.060076 7.234009 4.421210 1.105020 8.029427 8.152359 6.050770 6.085523 7.271864 7.001376 8.556725 3.103724 2.554190 4.288961 5.892573 3.242436 6.060313 7.628227 5.096754 0.000000 7.632161 4.147087 5.165745 3.510468 4.326098 5.405783 2.200831 5.672680 5.662295 4.452656 4.381418 6.946964 6.206456 6.498141 5.670672 1.105408 7.800967 7.614160 5.154231 6.818701 7.599134 7.421874 8.941729 2.522185 2.510310 3.392184 4.695879 4.316290 7.272997 6.654622 6.452002 1.790088 0.000000 6.061327 2.827683 3.622340 2.835777 3.135554 4.288955 2.199991 4.219153 4.377134 3.781113 3.917652 5.376677 5.116559 5.463507 4.931619 1.104486 6.339917 6.383738 4.696512 5.363776 5.895250 6.091617 7.219623 2.522318 3.102938 2.713169 4.300273 4.276087 6.119406 5.880549 5.848177 1.786927 1.790530 0.000000 6.096682 5.760902 4.571045 8.105475 6.853180 3.959100 8.421173 3.462752 6.969882 5.478383 9.244618 2.175188 8.281290 3.430089 9.326884 8.280659 1.094197 2.166362 6.248033 6.063766 2.725003 5.826216 2.702248 7.961947 9.509043 6.003245 5.861669 10.204706 8.595073 4.330307 10.334086 8.915331 8.782372 7.262395 0.000000 7.846111 6.190853 5.354319 8.569211 7.541142 3.458458 8.464459 3.937102 8.070516 4.681308 9.892118 3.448591 9.469848 2.178202 10.296950 8.284331 2.172319 1.095667 5.499991 7.467365 4.688649 7.036933 5.081109 7.777175 9.479831 5.473660 4.607663 10.720261 10.004464 2.500612 11.374107 9.116804 8.490615 7.335826 2.498164 0.000000 7.166606 4.052013 4.282400 5.763364 5.180954 2.806587 5.431871 3.738557 6.077472 2.205396 7.054690 4.797470 7.323566 3.291198 7.750036 6.085137 5.061114 4.430245 1.105088 6.087307 5.991399 5.290133 7.048750 4.392420 6.106611 3.098036 2.550225 7.683173 8.105610 3.244291 8.789739 7.135025 6.213354 5.719906 6.069155 5.108493 0.000000 7.478940 3.796973 4.535260 4.839376 4.702967 3.512248 4.170639 4.398572 5.859685 2.196650 6.091320 5.732075 6.930170 4.344709 7.031604 4.922194 6.237304 5.660966 1.105606 6.308045 6.830997 5.799155 8.049119 3.067871 4.652992 2.518687 2.493712 6.517573 7.856832 4.230539 8.021690 5.991051 4.900976 4.838139 7.311725 6.418318 1.790303 0.000000 5.810913 2.589634 3.141265 4.077038 3.496367 2.863722 3.988562 3.219486 4.407638 2.201004 5.316054 4.492542 5.585981 3.965097 5.969251 4.882797 5.240498 5.030550 1.103554 4.634908 5.388447 4.021375 6.575055 3.055648 4.696101 2.509258 3.099114 5.997501 6.407538 4.291326 7.001520 5.843343 5.246525 4.617845 6.267214 5.946854 1.792652 1.786161 0.000000 2.491624 3.559093 2.358205 5.317671 3.974586 4.159982 6.168163 2.724606 3.606042 5.261701 6.116998 2.192777 4.728064 4.899098 5.876951 6.218990 3.460585 4.638151 5.838447 2.692262 1.092964 3.265923 2.111112 6.109206 7.210882 5.187179 6.161360 7.157690 4.932947 5.978670 6.789083 6.555804 7.092393 5.355677 3.785026 5.595407 6.204034 6.794027 5.294705 0.000000 3.343561 2.859754 2.727268 4.162425 2.971449 4.271809 5.064856 3.475711 2.736699 4.552671 4.933739 4.106104 3.855110 5.362845 4.823797 6.024942 5.247097 5.784369 4.013946 2.208972 4.148646 1.101416 5.070881 4.684318 5.823235 4.626836 5.625518 5.926656 4.263739 6.146402 5.761165 6.622513 6.823598 5.658021 5.969127 6.787835 4.330299 4.762650 2.993466 3.796375 0.000000 2.818047 4.328637 4.025829 5.180551 4.024577 5.875619 6.368085 4.860803 3.126618 6.310568 5.554038 5.101179 3.780143 6.870633 4.978711 7.336597 6.251434 7.042244 5.791533 2.143186 4.643963 1.108472 5.203597 6.187594 7.040545 6.339841 7.386644 6.575372 3.706903 7.734434 5.696599 7.748329 8.244806 6.999293 6.741483 8.001546 6.032021 6.511918 4.761002 4.187473 1.790046 0.000000 2.673450 3.840111 3.061757 5.451737 4.072865 4.638194 6.440081 3.517864 3.467973 5.430701 6.162963 3.454844 4.553689 5.447099 5.803103 7.130651 4.525601 5.411265 5.204649 2.168100 3.036730 1.102209 3.595820 6.138084 7.311494 5.619646 6.450708 7.231988 4.640369 6.396180 6.680008 7.645099 7.983067 6.551312 4.964053 6.341043 5.326330 6.134928 4.363523 2.869842 1.805620 1.784834 0.000000 3.687296 5.933057 4.686880 7.665118 6.299704 5.979537 8.586972 4.670522 5.657631 7.304902 8.330893 3.511233 6.560819 6.284739 7.854280 8.618357 4.104380 5.505279 7.820125 4.401958 2.133273 4.664820 1.094609 8.505262 9.617576 7.420524 8.106248 9.393769 6.421976 7.368151 8.631979 8.901272 9.478317 7.721012 3.747807 6.164857 7.943169 8.859766 7.308926 2.426481 5.455382 5.256457 3.877298 0.000000 4.985186 6.131027 4.826980 8.246445 6.866643 5.273994 8.923204 4.259870 6.535187 6.745311 9.150384 2.848870 7.669444 5.186610 8.903918 8.925845 2.800788 4.141059 7.299801 5.324832 2.170486 5.187418 1.096982 8.630050 9.995721 7.106586 7.381728 10.196949 7.713303 6.199772 9.799434 9.397297 9.636340 7.956909 2.149958 4.601742 7.210697 8.392460 6.999357 3.113681 5.712598 5.903188 4.213832 1.863224 0.000000 0.3616088 0.2106695 0.1505196 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= 269 269 269 269 269 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14858 LenP2D= 46742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.80D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 269 269 269 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -958.206267140118 -957.721755172034 0.484511968084 -956.779195296475 0.942559875559 -958.546030341386 -1.766835044912 -958.636183819273 -0.090153477887 -958.664030590610 -0.027846771336 -958.670725632698 -0.006695042089 -958.671553439989 -0.000827807291 -958.671655969257 -0.000102529268 -958.671682581973 -0.000026612716 -958.671665311811 0.000017270162 -958.671649280872 0.000016030940 -958.671668401911 -0.000019121039 -958.671669028666 -0.000000626755 -958.671669046522 -0.000000017857 -958.671669077087 -0.000000030564 -958.671669080193 -0.000000003106 -958.671669080349 -0.000000000156 -958.671669080394 -0.000000000045 -958.671669080419 -0.000000000025 -958.671669080 20 9.548898216768e+02 -5.999833815495e+03 2.201060003507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.33738021e-01 1.06158426e+00 8.07536271e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 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 1 1 1 1 1 1 -0.014259752 -0.049923438 -0.058805124 0.031983993 0.033783440 -0.030901804 -0.029885115 -0.029293231 0.030757714 -0.002792020 0.003671038 0.000186796 -0.005484417 0.004202656 -0.003306697 0.004613850 0.007334310 -0.003582545 -0.010033963 0.006373727 0.008194434 0.003328212 -0.001313339 0.001704840 -0.005027225 -0.005949316 0.001999995 0.006717537 0.009220672 -0.008720153 0.002970806 0.004944771 -0.000101589 0.003040609 -0.006386889 0.002731859 0.003343012 -0.005500291 0.003247475 -0.002929006 0.003001511 0.000294408 0.012340895 0.000530070 0.000715806 -0.003662612 -0.000835622 -0.009348531 -0.005419269 -0.003185687 -0.005161724 -0.012506718 -0.000946923 -0.001912625 0.002692368 0.001420136 0.007707159 0.011810182 0.042673704 0.047719720 0.005020270 0.014339027 0.020593537 -0.007097195 -0.008088147 0.016738263 0.000072317 -0.019945442 -0.015612068 0.010813444 -0.000154004 -0.004094098 0.001858506 -0.001807287 -0.000890774 -0.009351967 -0.002707849 0.004541420 -0.001098707 -0.003032997 0.001204877 0.000862004 0.004141225 0.000366573 0.001641751 -0.003588886 0.001467664 -0.001219341 0.004877782 0.000535221 0.003954139 -0.000256856 0.000534028 0.006205227 0.000621282 -0.001310536 -0.002903248 0.006206192 -0.001719032 -0.001750794 -0.002359245 0.000101538 -0.000693708 -0.003697947 -0.000659593 -0.004385601 -0.000087971 -0.000399307 -0.005196846 -0.000325195 0.001836152 0.003187554 0.005997695 0.002163776 0.003279714 -0.004070263 0.000812202 0.002529697 -0.002007613 -0.003414949 0.000604333 0.003373995 -0.002350247 0.004905770 0.003121930 0.002143622 -0.000236401 -0.004001743 -0.002051223 0.006772372 -0.007436057 0.002438144 -0.008614658 0.007067075 -0.006394604 0.058805124 0.012242159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -958.705770187756 -958.705817531915 -0.000047344159 -958.705817398877 0.000000133038 -958.706001964076 -0.000184565200 -958.706001720017 0.000000244059 -958.706002335561 -0.000000615544 -958.706002470769 -0.000000135208 -958.706002531895 -0.000000061126 -958.706002533455 -0.000000001560 -958.706002533833 -0.000000000377 -958.706002533787 0.000000000045 -958.706002533756 0.000000000031 -958.706002534 12 9.537765459378e+02 -5.984326880962e+03 2.194177036015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.740665 -14.049842 -14.046176 -9.985972 -9.949358 -9.946896 -9.930675 -9.930167 -9.927964 -9.925515 -9.920258 -9.919007 -9.916243 -9.914936 -9.913435 -9.912918 -9.903498 -9.900967 -9.898920 -9.895345 -9.889128 -9.887445 -9.885461 -0.951618 -0.935839 -0.808083 -0.788814 -0.738310 -0.730331 -0.723948 -0.699511 -0.684657 -0.663506 -0.656617 -0.652237 -0.622876 -0.582292 -0.576534 -0.567649 -0.554133 -0.536027 -0.512282 -0.494007 -0.487669 -0.466405 -0.453572 -0.440503 -0.430554 -0.417274 -0.403670 -0.402310 -0.397131 -0.394209 -0.390906 -0.384577 -0.383727 -0.376515 -0.364993 -0.361878 -0.360270 -0.350427 -0.344612 -0.342941 -0.337872 -0.332273 -0.328200 -0.320957 -0.320293 -0.312880 -0.307180 -0.299833 -0.299237 -0.295691 -0.292117 -0.287855 -0.267155 -0.252472 -0.231480 -0.216514 -0.203228 -0.190411 -0.183815 -0.123533 -0.069707 -0.066442 -0.039156 -0.032264 -0.008621 0.007528 0.072271 0.083496 0.090341 0.092046 0.098246 0.100644 0.105853 0.112207 0.117206 0.120282 0.123178 0.131164 0.133188 0.137994 0.141511 0.144771 0.147181 0.151514 0.161385 0.163765 0.164528 0.169740 0.174621 0.178210 0.183800 0.188101 0.190695 0.194357 0.199559 0.201917 0.207553 0.219623 0.224134 0.230672 0.232911 0.240831 0.242437 0.243872 0.252053 0.253905 0.266613 0.269746 0.272976 0.274867 0.279778 0.283363 0.286626 0.292677 0.301031 0.304003 0.315185 0.318700 0.329633 0.336894 0.339039 0.342186 0.350474 0.352035 0.358167 0.364345 0.368673 0.369329 0.372649 0.378148 0.380750 0.383919 0.387660 0.391917 0.393761 0.406092 0.411358 0.416641 0.418742 0.424816 0.425026 0.434930 0.439235 0.453567 0.454262 0.460243 0.462384 0.462794 0.469423 0.479776 0.492863 0.498095 0.511321 0.517727 0.523428 0.546015 0.549797 0.557614 0.569632 0.574309 0.589058 0.596964 0.608159 0.615545 0.626366 0.629655 0.642231 0.649678 0.658107 0.670309 0.687608 0.696076 0.704799 0.712853 0.735557 0.750666 0.767486 0.794461 0.816287 0.829983 0.858692 0.880421 0.895012 0.906984 0.910628 0.925689 0.931280 0.937435 0.958039 0.965579 0.982392 0.988186 0.998531 1.011108 1.016035 1.050702 1.057227 1.072643 1.074967 1.085278 1.109668 1.112513 1.119324 1.127114 1.136361 1.143477 1.146868 1.150483 1.169939 1.179739 1.191728 1.200445 1.206774 1.232787 1.236715 1.248365 1.267309 1.291469 1.302876 1.320756 1.387117 1.410672 1.443869 1.460742 1.468243 1.540014 1.597350 1.731466 22.293139 22.313976 22.508931 22.531054 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0.86502 0.94954 1.08118 0.82689 0.07506 0.15116 0.27402 1.15989 0.82999 0.89538 0.83647 0.96556 1.06360 0.82933 0.09087 0.15662 0.27368 1.17443 0.81382 0.75987 0.40532 0.92136 0.90416 0.74248 -0.15682 -0.17648 0.19788 1.17437 0.81368 0.75943 0.43433 0.84061 0.92579 0.81714 0.09313 0.03999 0.22889 1.17444 0.81386 0.75993 0.39763 0.91606 0.89337 0.75102 -0.13566 -0.18517 0.16057 1.17424 0.81416 0.72026 0.70178 0.93460 0.86416 0.87850 0.19231 0.14152 0.11425 1.17436 0.81374 0.75515 0.45851 0.82915 0.92182 0.82580 0.08464 0.04366 0.21467 1.17436 0.81377 0.75813 0.42984 0.92316 0.89972 0.77511 -0.08733 -0.18518 0.20838 1.17425 0.81412 0.72179 0.70356 0.94513 0.86097 0.87038 0.16749 0.14453 0.10845 1.17439 0.81403 0.75238 0.56392 0.92088 0.93018 0.76361 0.08451 0.15671 0.25269 1.17442 0.81377 0.75939 0.47240 0.92477 0.89977 0.75423 -0.20618 -0.09601 0.18310 1.17439 0.81399 0.75337 0.57259 0.90770 0.94692 0.75563 0.04456 0.17911 0.23925 1.17439 0.81402 0.75317 0.55679 0.91586 0.92083 0.77704 0.06917 0.19323 0.24553 1.17442 0.81411 0.75723 0.52774 0.94365 0.91436 0.74266 0.14322 -0.02338 0.23698 1.17427 0.81436 0.72651 0.68616 0.92133 0.92314 0.85294 0.23292 0.22470 0.13068 1.17435 0.81400 0.75039 0.57363 0.91583 0.92501 0.78130 0.07211 0.15618 0.23172 1.17442 0.81408 0.75746 0.53512 0.94479 0.90731 0.74946 0.14708 -0.00109 0.21865 1.17427 0.81436 0.72679 0.68580 0.92447 0.92422 0.84874 0.23352 0.23491 0.13045 1.17468 0.81371 0.79102 0.41281 0.76497 0.84910 0.81943 0.14030 0.05639 0.08550 1.17441 0.81398 0.76075 0.49895 0.96039 0.90429 0.74074 0.12693 -0.02286 0.22158 1.17422 0.81423 0.72947 0.70283 0.91390 0.93754 0.87657 0.19978 0.22815 0.17408 1.17444 0.81420 0.75436 0.61480 0.93037 0.93747 0.73648 0.19873 0.14860 0.27346 0.51238 0.25129 0.51439 0.27702 0.51023 0.23997 0.51590 0.27708 0.51562 0.24239 0.51262 0.22110 0.51567 0.24720 0.51513 0.25173 0.51061 0.26794 0.51130 0.27155 0.50995 0.25509 0.51632 0.24821 0.51557 0.25416 0.51076 0.26970 0.51123 0.27387 0.51037 0.24927 0.51006 0.19909 0.51094 0.25720 0.50276 0.26101 0.50513 0.22682 0.51125 0.25820 0.51547 0.27767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O 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 H H H H H H -0.235223 -0.106297 -0.101391 0.413990 -0.127344 0.453953 -0.535774 -0.121483 0.290035 -0.510665 -0.413284 0.320337 -0.387517 -0.420032 -0.230991 -0.687000 -0.394531 -0.247292 -0.697531 0.092100 -0.179168 -0.750774 -0.582922 0.236332 0.208588 0.249803 0.207022 0.241992 0.266280 0.237128 0.233143 0.221445 0.217151 0.234963 0.235475 0.230275 0.219543 0.214900 0.240362 0.290854 0.231863 0.236225 0.268051 0.230546 0.206865 0.00000 -4.32385507e-01 1.29553104e+00 5.45388026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0990 3.2929 1.3862 3.7380 -113.5101 -134.8837 -139.8999 7.8941 2.8393 -2.6346 15.9211 -5.4524 -10.4687 7.8941 2.8393 -2.6346 -27.4735 17.0273 18.4181 -32.0611 2.8013 -1.5457 -6.4140 -11.6766 4.2903 -18.4044 -5036.5376 -3482.1192 -855.6596 -266.8760 -99.9387 -190.6933 -42.1917 -187.8637 -87.9522 -1453.9880 -1198.0663 -726.6157 -17.0415 -25.8293 -128.3914 0 -958.7060025 3.18E-9 2.995E-5 11.8369767,-4.0537502,-7.7832264,5.8690355,2.1109612,-1.9587956 C01 [X(C20H22N2O1)] -0.4323855 1.295531 0.545388 @ -0.000012867 -0.000024102 -0.000021716 -0.000016967 0.000018411 0.000083626 0.000021314 -0.000102662 0.000052685 0.000016459 -0.000006078 0.000005568 0.000116681 0.000014759 -0.000055422 0.000020447 0.000022528 0.000010134 -0.000002305 -0.000014191 -0.000052648 -0.000052804 0.000071869 -0.000084961 -0.000138724 0.000009207 -0.000016627 -0.000026065 -0.000005238 -0.000016434 -0.000028680 0.000021926 0.000004297 0.000004833 -0.000004241 -0.000010218 0.000107562 0.000029050 -0.000013193 -0.000000913 -0.000013041 0.000009684 -0.000023816 -0.000056310 0.000006113 -0.000002747 -0.000002828 0.000031600 -0.000013839 0.000022160 0.000019729 0.000013309 -0.000013759 -0.000003886 0.000002065 0.000000735 0.000001174 0.000047851 0.000071683 0.000041816 0.000008189 -0.000071117 -0.000009462 -0.000025575 -0.000008877 -0.000037606 0.000017693 0.000013913 -0.000003358 -0.000003634 0.000012105 0.000015563 -0.000003705 0.000003356 0.000000399 -0.000014934 0.000000208 0.000010598 -0.000004109 0.000001117 0.000000479 0.000001474 -0.000000989 -0.000002076 -0.000016939 -0.000003900 -0.000004047 0.000000662 -0.000001454 0.000003529 -0.000000069 0.000010191 -0.000003515 -0.000004287 0.000002773 -0.000004248 -0.000004768 0.000001765 0.000003174 0.000003097 0.000004646 -0.000001352 -0.000008624 0.000009677 -0.000009987 0.000000333 -0.000003012 0.000005651 0.000006640 -0.000004996 0.000002437 0.000002359 -0.000009730 0.000003099 0.000010258 -0.000013125 0.000003442 -0.000012168 0.000017307 0.000015675 0.000005611 0.000004076 0.000019792 0.000003926 0.000002795 0.000001481 0.000005395 -0.000005190 -0.000006946 -0.000005718 0.000011865 -0.000000933 0.000008100 -0.000013281 0.000006892 284.2267999999998 AuxInfo=1/0/N:23,19,16,22,21,10,7,18,15,17,14,11,13,20,12,6,4,9,8,5,3,2,1/CRV:1.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1/rA:45O1N2N2C3C3C3CC3C3CC3C3C3C3C3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;;s4;s3s6;s5;s6;s4;s8;s9;s6;s11s13;s7;s12;s14s17;s10;s1s9;s12;s20;s21;s7;s7;s10;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000183995 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:23,19,16,22,21,10,7,18,15,17,14,11,13,20,12,6,4,9,8,5,3,2,1/CRV:1.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1/rA:45O1N2N2C3C3C3CC3C3CC3C3C3C3C3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;;s4;s3s6;s5;s6;s4;s8;s9;s6;s11s13;s7;s12;s14s17;s10;s1s9;s12;s20;s21;s7;s7;s10;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22218.inp" -scrdir="/scratch/" chk=000183995-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183995 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 16 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 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000231 0.000044 0.077780 0.025806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.612769e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1877.6672909158 274 640 274 82 82 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:23,19,16,22,21,10,7,18,15,17,14,11,13,20,12,6,4,9,8,5,3,2,1/CRV:1.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1/rA:45O1N2N2C3C3C3CC3C3CC3C3C3C3C3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;;s4;s3s6;s5;s6;s4;s8;s9;s6;s11s13;s7;s12;s14s17;s10;s1s9;s12;s20;s21;s7;s7;s10;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.052331 0.000000 3.429236 1.308104 0.000000 4.834635 2.426823 3.559572 0.000000 3.601638 1.424793 2.293070 1.432451 0.000000 5.853667 2.931655 2.566120 5.219351 4.351647 0.000000 6.144044 2.856569 4.117459 1.520220 2.575893 5.052022 0.000000 4.480319 2.360597 1.425218 4.768619 3.627688 1.445863 5.008947 0.000000 2.410596 2.511047 2.766324 2.492475 1.433906 5.201802 3.892915 4.173477 0.000000 6.551539 2.865479 3.178571 4.688811 4.194230 1.523468 4.163277 2.636922 5.335881 0.000000 5.112407 3.718607 4.708465 1.413939 2.442892 6.591630 2.544708 6.021340 2.836416 6.097833 0.000000 4.425373 3.612747 2.396706 5.941469 4.678975 2.512113 6.340826 1.449791 4.873724 3.946398 7.079326 0.000000 2.982900 3.778549 4.153765 2.854586 2.453498 6.580298 4.373863 5.570980 1.413180 6.604905 2.447129 6.224582 0.000000 6.872841 4.332336 3.804221 6.626856 5.745853 1.413293 6.389888 2.448937 6.516388 2.503284 8.000705 2.838691 7.912215 0.000000 4.362372 4.248807 4.951012 2.464198 2.826469 7.176747 3.852035 6.360314 2.453034 6.928679 1.413051 7.204907 1.412353 8.566395 0.000000 6.592358 3.356153 4.380289 2.556079 3.344661 5.099081 1.552935 5.098456 4.622387 4.341202 3.452174 6.333219 5.140627 6.316190 4.664539 0.000000 5.754774 4.818859 3.710683 7.203974 6.002340 2.865237 7.432262 2.470327 6.277127 4.385026 8.405976 1.419412 7.638594 2.439314 8.599849 7.330856 0.000000 6.844302 5.110176 4.259157 7.499678 6.449967 2.474161 7.459275 2.841513 6.980258 3.831501 8.810725 2.456586 8.380048 1.414110 9.201574 7.330441 1.403939 0.000000 6.686757 3.191824 3.680907 4.741872 4.286535 2.561554 4.333024 3.399411 5.330516 1.552549 6.057858 4.679438 6.534175 3.446721 6.845230 5.001730 5.183338 4.686395 0.000000 1.266936 3.054589 2.658117 3.900373 2.598888 5.083705 5.173388 3.842974 1.510707 5.589281 4.342389 4.148481 2.493949 6.224330 3.806050 5.815873 5.522133 6.418406 5.566869 0.000000 3.410327 4.063431 2.760318 6.104231 4.748774 3.869226 6.805167 2.545907 4.524914 5.182391 7.024057 1.480435 5.726615 4.318994 6.870021 6.824705 2.517785 3.809951 5.798723 3.531726 0.000000 2.433954 3.373276 2.940044 4.600864 3.301402 4.826415 5.693223 3.762873 2.606071 5.342196 5.204299 4.058816 3.621354 5.848134 4.819926 6.531478 5.263146 6.042099 4.997133 1.529230 3.711640 0.000000 3.957664 5.395738 4.097520 7.368103 5.990114 5.034214 8.142237 3.814633 5.570824 6.425096 8.196436 2.532085 6.653537 5.234324 7.892954 8.157977 3.016861 4.416419 6.985244 4.378233 1.363152 4.458881 0.000000 6.307996 2.580031 3.852869 2.159117 2.758423 4.339370 1.104401 4.525836 4.152850 3.271063 3.372752 5.940064 4.880362 5.640538 4.574537 2.176360 6.923176 6.804329 3.292794 5.229839 6.598855 5.468417 7.947311 0.000000 6.975833 3.895852 5.177729 2.151763 3.444538 6.053601 1.106563 6.079444 4.626145 5.032404 2.644138 7.425886 4.850957 7.368766 4.047664 2.181522 8.510075 8.491483 5.023325 5.993180 7.876024 6.483652 9.203557 1.784491 0.000000 6.299769 2.349978 2.982780 3.834149 3.547072 2.170657 3.181862 2.863056 4.831028 1.101459 5.242285 4.261672 6.000013 3.332029 6.172948 3.241056 4.926372 4.565580 2.170836 5.344044 5.315214 5.370693 6.638177 2.401522 4.091310 0.000000 7.609284 3.916914 4.202241 5.582064 5.223068 2.143676 4.836880 3.485425 6.411369 1.106913 6.987122 4.640954 7.658192 2.548957 7.908199 4.826755 4.799262 3.955945 2.175965 6.680081 5.982553 6.421379 7.169910 3.929321 5.613624 1.787510 0.000000 6.189931 4.591347 5.669039 2.167397 3.436128 7.359521 2.732227 6.921832 3.932725 6.701796 1.096396 8.043300 3.439300 8.759869 2.177230 3.558075 9.335284 9.654537 6.649254 5.437753 8.054682 6.261284 9.248855 3.666147 2.398218 5.784065 7.495438 0.000000 2.761132 4.666605 4.824608 3.949597 3.441624 7.327806 5.468819 6.201686 2.164039 7.495200 3.444558 6.655262 1.095037 8.601459 2.185660 6.195422 8.063849 8.932224 7.395963 2.655282 5.942458 3.779768 6.681545 5.956120 5.926515 6.959990 8.569596 4.350554 0.000000 7.892965 5.036461 4.712499 7.188343 6.459259 2.161530 6.745151 3.441323 7.355659 2.653031 8.592408 3.935148 8.732409 1.096514 9.280708 6.648472 3.429247 2.174979 3.523330 7.173503 5.415382 6.742369 6.308768 5.907614 7.643342 3.570413 2.245675 9.265619 9.481202 0.000000 5.067683 5.343844 6.022373 3.452737 3.921862 8.271759 4.722513 7.438085 3.442976 8.005599 2.179215 8.236322 2.176237 9.660296 1.095406 5.488309 9.641009 10.278717 7.887274 4.668080 7.812884 5.686409 8.765351 5.511797 4.735102 7.230825 8.971940 2.507807 2.518542 10.374779 0.000000 6.722385 4.052192 4.991032 2.815691 3.734357 6.015985 2.206674 5.842849 4.803190 5.386490 3.291854 6.966406 5.060077 7.234009 4.421210 1.105019 8.029427 8.152359 6.050770 6.085523 7.271864 7.001376 8.556725 3.103724 2.554190 4.288961 5.892573 3.242437 6.060313 7.628227 5.096754 0.000000 7.632161 4.147086 5.165745 3.510468 4.326099 5.405783 2.200831 5.672680 5.662295 4.452655 4.381419 6.946963 6.206456 6.498141 5.670672 1.105408 7.800967 7.614160 5.154231 6.818701 7.599133 7.421874 8.941728 2.522185 2.510310 3.392184 4.695879 4.316290 7.272996 6.654622 6.452002 1.790088 0.000000 6.061327 2.827683 3.622339 2.835777 3.135554 4.288955 2.199991 4.219152 4.377134 3.781112 3.917652 5.376676 5.116559 5.463507 4.931619 1.104487 6.339917 6.383737 4.696512 5.363775 5.895249 6.091617 7.219622 2.522318 3.102938 2.713169 4.300273 4.276087 6.119406 5.880549 5.848177 1.786928 1.790530 0.000000 6.096681 5.760901 4.571045 8.105475 6.853179 3.959099 8.421172 3.462752 6.969881 5.478383 9.244617 2.175188 8.281290 3.430088 9.326884 8.280660 1.094197 2.166362 6.248032 6.063765 2.725003 5.826216 2.702248 7.961946 9.509042 6.003245 5.861668 10.204706 8.595073 4.330307 10.334085 8.915330 8.782372 7.262394 0.000000 7.846112 6.190853 5.354320 8.569211 7.541142 3.458458 8.464459 3.937103 8.070516 4.681308 9.892119 3.448592 9.469849 2.178201 10.296950 8.284331 2.172320 1.095667 5.499991 7.467365 4.688650 7.036933 5.081110 7.777175 9.479831 5.473660 4.607662 10.720261 10.004464 2.500613 11.374108 9.116804 8.490615 7.335826 2.498164 0.000000 7.166606 4.052013 4.282401 5.763364 5.180954 2.806587 5.431872 3.738557 6.077472 2.205397 7.054691 4.797469 7.323567 3.291198 7.750037 6.085138 5.061114 4.430244 1.105089 6.087306 5.991399 5.290134 7.048750 4.392421 6.106612 3.098036 2.550225 7.683174 8.105610 3.244291 8.789739 7.135025 6.213354 5.719907 6.069154 5.108493 0.000000 7.478940 3.796972 4.535260 4.839376 4.702967 3.512248 4.170639 4.398572 5.859685 2.196649 6.091320 5.732074 6.930170 4.344710 7.031604 4.922194 6.237304 5.660966 1.105606 6.308044 6.830997 5.799155 8.049119 3.067871 4.652992 2.518687 2.493712 6.517573 7.856832 4.230539 8.021690 5.991051 4.900976 4.838138 7.311724 6.418318 1.790304 0.000000 5.810914 2.589634 3.141266 4.077038 3.496368 2.863722 3.988562 3.219486 4.407638 2.201004 5.316054 4.492541 5.585982 3.965098 5.969251 4.882798 5.240498 5.030550 1.103554 4.634907 5.388447 4.021376 6.575055 3.055648 4.696101 2.509258 3.099114 5.997501 6.407538 4.291326 7.001520 5.843343 5.246526 4.617845 6.267213 5.946854 1.792652 1.786161 0.000000 2.491624 3.559094 2.358205 5.317671 3.974586 4.159982 6.168163 2.724606 3.606042 5.261701 6.116998 2.192777 4.728064 4.899098 5.876951 6.218991 3.460585 4.638151 5.838447 2.692262 1.092963 3.265923 2.111112 6.109207 7.210882 5.187179 6.161360 7.157690 4.932947 5.978671 6.789083 6.555804 7.092393 5.355677 3.785025 5.595407 6.204035 6.794027 5.294705 0.000000 3.343562 2.859754 2.727269 4.162425 2.971449 4.271810 5.064856 3.475712 2.736699 4.552671 4.933739 4.106104 3.855110 5.362845 4.823796 6.024942 5.247097 5.784369 4.013946 2.208972 4.148646 1.101416 5.070881 4.684319 5.823236 4.626836 5.625519 5.926656 4.263739 6.146403 5.761165 6.622513 6.823599 5.658021 5.969127 6.787836 4.330300 4.762651 2.993466 3.796375 0.000000 2.818047 4.328637 4.025829 5.180551 4.024577 5.875619 6.368085 4.860802 3.126618 6.310568 5.554038 5.101178 3.780144 6.870633 4.978711 7.336598 6.251434 7.042244 5.791532 2.143186 4.643962 1.108471 5.203597 6.187595 7.040545 6.339841 7.386643 6.575372 3.706903 7.734433 5.696600 7.748329 8.244806 6.999293 6.741483 8.001546 6.032022 6.511918 4.761002 4.187472 1.790046 0.000000 2.673450 3.840110 3.061758 5.451737 4.072864 4.638194 6.440080 3.517864 3.467973 5.430701 6.162962 3.454844 4.553688 5.447099 5.803102 7.130651 4.525601 5.411265 5.204648 2.168100 3.036731 1.102209 3.595820 6.138084 7.311494 5.619646 6.450708 7.231987 4.640368 6.396180 6.680008 7.645099 7.983066 6.551311 4.964054 6.341044 5.326330 6.134928 4.363522 2.869843 1.805619 1.784833 0.000000 3.687296 5.933057 4.686881 7.665119 6.299704 5.979537 8.586972 4.670522 5.657632 7.304903 8.330892 3.511234 6.560819 6.284739 7.854280 8.618357 4.104380 5.505279 7.820125 4.401958 2.133273 4.664820 1.094609 8.505262 9.617576 7.420524 8.106247 9.393769 6.421975 7.368152 8.631979 8.901272 9.478317 7.721012 3.747808 6.164857 7.943169 8.859766 7.308927 2.426481 5.455382 5.256456 3.877298 0.000000 4.985186 6.131026 4.826980 8.246445 6.866642 5.273993 8.923203 4.259869 6.535187 6.745311 9.150384 2.848870 7.669444 5.186609 8.903917 8.925845 2.800787 4.141060 7.299801 5.324831 2.170486 5.187418 1.096982 8.630050 9.995721 7.106586 7.381727 10.196948 7.713303 6.199773 9.799434 9.397296 9.636339 7.956908 2.149958 4.601742 7.210697 8.392460 6.999357 3.113681 5.712598 5.903187 4.213833 1.863224 0.000000 C20H22N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:23,19,16,22,21,10,7,18,15,17,14,11,13,20,12,6,4,9,8,5,3,2,1/CRV:1.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1/rA:45O1N2N2C3C3C3CC3C3CC3C3C3C3C3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;;s4;s3s6;s5;s6;s4;s8;s9;s6;s11s13;s7;s12;s14s17;s10;s1s9;s12;s20;s21;s7;s7;s10;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3616087 0.2106695 0.1505196 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= 16653 NPrTT= 84804 LenC2= 14858 LenP2D= 46742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.80D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 269 269 269 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -958.260718921058 -957.713498197971 0.547220723086 -957.674512786651 0.038985411320 -958.547699180403 -0.873186393752 -958.627833880344 -0.080134699941 -958.696927516288 -0.069093635945 -958.703525676382 -0.006598160093 -958.705373213663 -0.001847537281 -958.705718651203 -0.000345437540 -958.705815642750 -0.000096991547 -958.705828501097 -0.000012858347 -958.705834115839 -0.000005614742 -958.705984000007 -0.000149884168 -958.705983237543 0.000000762464 -958.705984503194 -0.000001265651 -958.705984574753 -0.000000071559 -958.705984664989 -0.000000090236 -958.705984675590 -0.000000010601 -958.705984675803 -0.000000000213 -958.705984675875 -0.000000000072 -958.705984675828 0.000000000047 -958.705984676 21 9.537766680377e+02 -5.984327053187e+03 2.194177109558e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133168. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 1.67D+03 2.73D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 3.09D+02 2.19D+00. 135 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.38D+00 9.91D-02. 135 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 4.87D-04 1.08D-03. 83 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 5.48D-08 1.66D-05. 9 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 7.02D-12 2.89D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.95D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 634 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.620 3.622 290.995 -5.516 -10.180 138.385 850.568 21.830 625.244 -21.821 -44.073 223.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5742.600S 2017-10-14T18:29:41.000+02:00 -18.74066 -14.04985 -14.04618 -9.98597 -9.94935 -9.94689 -9.93067 -9.93016 -9.92797 -9.92552 -9.92026 -9.91901 -9.91624 -9.91494 -9.91343 -9.91291 -9.90350 -9.90096 -9.89892 -9.89534 -9.88913 -9.88744 -9.88546 -0.95162 -0.93583 -0.80808 -0.78881 -0.73831 -0.73033 -0.72395 -0.69951 -0.68466 -0.66351 -0.65662 -0.65224 -0.62288 -0.58229 -0.57653 -0.56765 -0.55413 -0.53603 -0.51228 -0.49401 -0.48767 -0.46641 -0.45357 -0.44050 -0.43055 -0.41727 -0.40367 -0.40231 -0.39713 -0.39421 -0.39091 -0.38458 -0.38373 -0.37651 -0.36499 -0.36188 -0.36027 -0.35043 -0.34461 -0.34294 -0.33787 -0.33227 -0.32820 -0.32096 -0.32029 -0.31288 -0.30718 -0.29983 -0.29924 -0.29569 -0.29212 -0.28785 -0.26715 -0.25247 -0.23148 -0.21652 -0.20323 -0.19041 -0.18382 -0.12354 -0.06971 -0.06644 -0.03916 -0.03226 -0.00862 0.00753 0.07227 0.08350 0.09034 0.09205 0.09826 0.10065 0.10585 0.11221 0.11721 0.12029 0.12317 0.13117 0.13319 0.13799 0.14152 0.14477 0.14718 0.15152 0.16138 0.16377 0.16453 0.16974 0.17463 0.17821 0.18381 0.18810 0.19070 0.19436 0.19956 0.20192 0.20756 0.21962 0.22414 0.23069 0.23292 0.24083 0.24243 0.24387 0.25206 0.25391 0.26663 0.26975 0.27297 0.27488 0.27977 0.28338 0.28662 0.29270 0.30103 0.30400 0.31520 0.31871 0.32962 0.33690 0.33903 0.34219 0.35049 0.35205 0.35817 0.36437 0.36867 0.36933 0.37263 0.37817 0.38077 0.38393 0.38765 0.39194 0.39379 0.40610 0.41136 0.41665 0.41878 0.42483 0.42502 0.43495 0.43924 0.45355 0.45426 0.46024 0.46238 0.46280 0.46943 0.47976 0.49285 0.49807 0.51131 0.51775 0.52344 0.54600 0.54982 0.55761 0.56960 0.57432 0.58906 0.59694 0.60817 0.61554 0.62637 0.62964 0.64219 0.64971 0.65811 0.67030 0.68757 0.69607 0.70478 0.71282 0.73556 0.75066 0.76748 0.79447 0.81629 0.82997 0.85870 0.88042 0.89499 0.90698 0.91063 0.92569 0.93129 0.93744 0.95803 0.96556 0.98239 0.98820 0.99853 1.01112 1.01603 1.05072 1.05723 1.07265 1.07496 1.08527 1.10965 1.11251 1.11933 1.12713 1.13635 1.14350 1.14687 1.15049 1.16995 1.17978 1.19170 1.20045 1.20681 1.23281 1.23670 1.24839 1.26727 1.29149 1.30288 1.32073 1.38713 1.41067 1.44387 1.46075 1.46825 1.53999 1.59732 1.73146 22.29314 22.31398 22.50894 22.53105 22.55230 22.56864 22.59106 22.59673 22.60616 22.61318 22.62658 22.65837 22.66887 22.68841 22.69733 22.70072 22.71929 22.72266 22.78248 22.79403 31.49550 31.61383 41.56936 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O 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 H H H H H H -0.235206 -0.106223 -0.101441 0.413956 -0.127441 0.454056 -0.535632 -0.121382 0.290101 -0.510716 -0.413314 0.320514 -0.387543 -0.420219 -0.230961 -0.687009 -0.394634 -0.247253 -0.697466 0.092086 -0.179247 -0.750773 -0.582906 0.236294 0.208553 0.249799 0.207041 0.241970 0.266266 0.237170 0.233126 0.221436 0.217140 0.234945 0.235477 0.230258 0.219532 0.214887 0.240359 0.290879 0.231859 0.236223 0.268030 0.230542 0.206868 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 O N N C C C C C C C C C C C C C C C C C C C C -0.235206 -0.106223 -0.101441 0.413956 -0.127441 0.454056 -0.090784 -0.121382 0.290101 -0.053876 -0.171344 0.320514 -0.121277 -0.183049 0.002165 -0.013488 -0.159157 -0.016996 -0.022688 0.092086 0.111632 -0.014661 -0.145496 0.00000 5.60462406e-02 -1.37001950e+00 5.31867532e-01 3.98619656e+02 3.62219529e+00 2.90994640e+02 -5.51612969e+00 -1.01800798e+01 1.38385473e+02 -8.6134 -2.8131 -0.0009 -0.0009 -0.0007 3.7270 15.7172 37.6437 46.1731 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4379 37.6373 46.1638 53.4603 70.5898 75.4423 83.7036 108.8026 120.3421 139.5215 146.6686 155.1348 168.7755 183.9381 198.4307 211.5807 223.6049 234.6714 248.8894 270.0363 275.5703 309.0785 337.6183 349.6485 382.5745 395.2113 414.7350 436.8067 497.7365 504.0992 519.9527 530.4781 552.9529 556.9523 559.5853 570.4940 621.9069 637.5503 660.3378 696.7530 718.2696 761.8970 771.3699 778.9321 781.3546 809.3639 826.4622 829.9867 836.9134 873.0960 913.2203 915.9951 924.1797 941.8638 963.4714 982.5452 986.0433 990.3125 995.7129 1007.1069 1031.5197 1039.4268 1049.3711 1052.9535 1059.1519 1061.8655 1080.4192 1104.2941 1121.3740 1156.2640 1182.5237 1186.1254 1217.7233 1236.4168 1240.2113 1243.6470 1264.6586 1274.4061 1275.7381 1295.5456 1313.6119 1318.0262 1355.9813 1363.8653 1367.1741 1370.7950 1379.5237 1386.9227 1407.9801 1418.7474 1438.6706 1444.3390 1452.0720 1455.4164 1457.7438 1459.8813 1470.2442 1470.5556 1472.9707 1483.8936 1487.6448 1567.5926 1568.4427 1572.8366 1588.5349 1591.2285 1630.2915 2981.1200 2981.6673 2982.0337 2995.3511 2997.9825 3054.6125 3068.5731 3076.5437 3079.5528 3081.3551 3087.9566 3091.9984 3096.0177 3120.6411 3122.1198 3125.1472 3142.3112 3142.9337 3162.5387 3164.0819 3172.4863 3207.3398 3.9969 4.2016 4.1947 3.6376 2.7382 3.5842 4.9605 3.1130 2.2411 2.9688 3.1232 3.4720 1.6041 2.4421 1.1204 1.6786 2.9603 2.3917 3.8688 3.6230 3.0057 3.8455 4.1510 3.1558 2.6691 3.5175 4.4714 4.2384 3.7413 4.1444 4.0874 3.9955 4.4733 2.6931 3.8544 3.4659 3.8113 4.2670 3.8240 2.5017 4.8406 1.8613 1.2831 1.6280 1.2699 2.0956 3.5363 3.1414 3.8585 3.6273 1.4104 1.8182 2.2053 1.3355 2.3183 1.3711 1.3711 2.1603 2.5011 1.6879 1.6213 1.2140 1.6825 1.7767 1.9211 2.0050 2.0668 2.4190 1.9085 2.3089 1.2815 1.2130 3.5765 1.9996 1.4271 1.7805 2.3928 1.8678 1.6598 1.3411 1.4705 1.5165 5.4069 5.2597 3.2899 1.5312 1.2081 1.2063 2.2968 3.0580 1.3936 1.3349 1.4489 1.2144 1.1796 2.1011 1.0828 1.0741 1.0469 1.0735 1.0801 7.0953 7.4147 7.1489 6.3010 5.4315 4.1311 1.0348 1.0350 1.0393 1.0653 1.0610 1.0996 1.0967 1.0918 1.0997 1.0971 1.1017 1.1010 1.0624 1.1021 1.0873 1.0875 1.0910 1.0910 1.0990 1.0980 1.0924 1.1108 0.0006 0.0035 0.0053 0.0061 0.0080 0.0120 0.0205 0.0217 0.0191 0.0340 0.0396 0.0492 0.0269 0.0487 0.0260 0.0443 0.0872 0.0776 0.1412 0.1557 0.1345 0.2164 0.2788 0.2273 0.2302 0.3237 0.4531 0.4765 0.5461 0.6205 0.6511 0.6625 0.8059 0.4922 0.7111 0.6646 0.8685 1.0219 0.9824 0.7156 1.4714 0.6366 0.4498 0.5820 0.4568 0.8088 1.4231 1.2750 1.5923 1.6292 0.6930 0.8989 1.1098 0.6980 1.2680 0.7799 0.7855 1.2483 1.4610 1.0086 1.0164 0.7728 1.0916 1.1606 1.2697 1.3320 1.4215 1.7381 1.4140 1.8188 1.0558 1.0055 3.1247 1.8010 1.2933 1.6225 2.2548 1.7872 1.5916 1.3262 1.4951 1.5522 5.8575 5.7643 3.6231 1.6952 1.3546 1.3671 2.6827 3.6266 1.6995 1.6407 1.8000 1.5156 1.4769 2.6383 1.3791 1.3686 1.3383 1.3927 1.4083 10.2727 10.7469 10.4197 9.3682 8.1028 6.4691 5.4184 5.4215 5.4453 5.6317 5.6188 6.0450 6.0844 6.0884 6.1445 6.1373 6.1892 6.2020 5.9999 6.3237 6.2447 6.2578 6.3471 6.3496 6.4762 6.4767 6.4777 6.7327 0.1096 0.4828 1.3101 0.0330 0.8134 0.4295 3.1029 1.2451 2.4008 1.2152 0.0014 0.7323 0.5383 1.6082 0.3479 1.5621 3.0609 1.4216 0.5299 2.3324 0.2908 2.4435 3.4528 2.1951 1.6340 4.0465 2.8241 8.9893 5.1835 0.2514 5.1211 10.0694 2.9079 1.4721 3.0216 2.8635 9.9511 3.3907 7.0939 1.8863 0.5093 4.8743 9.6833 50.2231 20.3045 16.3355 9.0345 21.2056 3.1628 18.4608 1.1444 2.7910 0.8108 70.1811 5.9011 2.9659 0.9890 0.4628 2.5894 22.0708 4.3847 12.1411 3.5465 4.4774 7.3658 17.2594 6.3519 13.0408 8.9829 8.6642 12.5213 3.7613 13.0678 21.7608 1.4787 15.3407 46.3879 38.4943 6.4556 0.6378 3.5807 0.8347 3.6956 45.1740 18.8389 20.7373 16.7167 11.2655 0.8615 9.1907 16.3612 12.2425 8.2249 10.1231 7.2412 23.4908 6.6241 13.8968 15.4318 8.2602 9.7255 6.1659 127.8021 34.0645 14.2327 26.1571 1.5065 24.5330 48.0934 3.6694 39.9212 38.4273 3.3207 7.1126 7.7969 25.9758 47.9991 45.4246 41.0536 13.1143 10.9279 7.3734 11.1204 18.3317 9.8702 34.6647 31.0685 8.3883 10.9492 8 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 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