Gaussian 09 GINC-KIMIK2035 CBGUSER 000192491 EM64L-G09RevD.01 19-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 316.2288999999998 0 1 AuxInfo=1/0/N:19,11,8,23,24,21,22,7,14,15,17,18,9,12,13,16,20,10,25,4,6,5,3,1,2/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,25.1/rA:45OO1NN2N2N2CCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s7;s3;s3s4s7;s8;s9;;s12;s12;s13;s13s14;s13s15;s11;s16;s16;s20;s21;s22s23;s1s2s20;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s17;s18;s19;s19;s19;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17748.inp" -scrdir="/scratch/" chk=000192491.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 000192491 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R47 1 1 2 3 3 3 4 4 5 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 25 45 25 5 9 10 6 10 6 8 10 26 27 11 28 29 12 30 31 19 32 33 14 15 16 17 18 17 34 18 35 20 21 36 37 38 39 40 22 25 23 41 24 42 24 43 44 1.3778 0.9958 1.2107 1.377 1.477 1.419 1.3554 1.3672 1.3026 1.5374 1.4814 1.1166 1.11 1.5341 1.1091 1.1089 1.5106 1.1217 1.1159 1.526 1.108 1.1075 1.4012 1.4025 1.481 1.4026 1.4047 1.3968 1.0893 1.3951 1.0929 1.4075 1.4062 1.0933 1.0906 1.0949 1.1021 1.0953 1.4057 1.4806 1.3952 1.0908 1.3941 1.093 1.4001 1.091 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 25 5 5 9 6 3 4 8 8 8 10 10 26 7 7 7 11 11 28 3 3 3 12 12 30 3 3 4 8 8 8 19 19 32 9 9 14 16 16 17 12 12 17 12 12 18 13 13 20 13 13 14 13 13 15 11 11 11 38 38 39 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 1 1 2 1 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 45 9 10 10 10 6 5 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 4 7 7 19 32 33 32 33 33 14 15 15 17 18 18 17 34 34 18 35 35 20 21 21 14 36 36 15 37 37 38 39 40 39 40 40 22 25 25 23 41 41 24 42 42 24 43 43 23 44 44 2 20 20 112.4439 122.526 107.2398 130.1841 107.3567 107.5671 111.8992 111.0819 109.616 110.5747 108.9288 110.7674 105.7148 111.1693 109.6239 110.3792 110.0062 109.9521 105.5611 111.4904 108.7513 108.5223 109.6545 111.7048 106.5541 105.9339 126.2445 127.821 111.2696 110.0123 110.107 109.744 109.5634 106.0077 119.9306 120.0642 119.9986 120.7908 119.4368 119.7629 120.0236 120.6294 119.3453 119.9899 120.048 119.9607 122.6189 118.4994 118.8723 120.094 119.9258 119.9613 120.1309 120.0081 119.8593 111.7208 111.6462 111.242 107.34 107.585 107.0622 120.2721 121.5721 118.1551 120.6106 119.3941 119.9948 120.2056 119.4069 120.3866 120.2598 119.8652 119.8745 119.7627 120.0951 120.1417 119.0707 110.4052 130.4939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 45 45 9 10 5 5 5 10 10 10 5 5 9 9 10 6 6 3 10 10 10 26 26 26 27 27 27 8 8 26 26 27 27 7 7 7 28 28 28 29 29 29 3 3 30 30 31 31 8 8 8 32 32 32 33 33 33 9 9 15 15 9 9 14 14 17 17 18 18 16 16 18 18 16 16 17 17 12 12 34 34 12 12 35 35 13 13 21 21 13 13 20 20 16 16 25 25 16 16 22 22 16 16 41 41 20 20 42 42 21 21 43 43 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 5 5 9 9 9 9 9 9 10 10 10 10 6 10 10 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 24 2 20 6 6 12 30 31 12 30 31 4 7 4 7 5 3 7 4 11 28 29 11 28 29 11 28 29 3 4 3 4 3 4 19 32 33 19 32 33 19 32 33 14 15 14 15 14 15 38 39 40 38 39 40 38 39 40 17 34 17 34 18 35 18 35 20 21 20 21 14 36 14 36 15 37 15 37 13 36 13 36 13 37 13 37 22 25 22 25 23 41 23 41 24 42 24 42 1 2 1 2 24 43 24 43 23 44 23 44 22 44 22 44 -1.5285 -179.734 -178.2187 -0.553 94.9559 -26.0682 -141.6033 -82.1254 156.8505 41.3155 0.5785 -179.6931 178.002 -2.2696 0.0534 -0.3896 179.8877 0.3203 -178.8773 59.2805 -56.5862 60.6933 -61.1489 -177.0156 -55.4686 -177.3108 66.8225 85.2657 -95.0649 -153.8992 25.7702 -38.0326 141.6368 178.9968 -59.1608 57.3182 -59.3838 62.4586 178.9376 56.4587 178.3011 -65.2199 121.3908 -59.5393 -118.1136 60.9563 -0.2221 178.8478 61.2478 -58.968 -178.5025 -60.7504 179.0339 59.4993 -176.7578 63.0264 -56.5081 179.0147 -1.4701 -0.0558 179.4594 -178.9515 1.4787 0.1177 -179.452 -63.4124 117.713 117.7079 -61.1667 -178.7407 2.8403 0.1353 -178.2836 178.818 -1.6642 -0.0733 179.4444 -0.0709 178.3475 -179.5922 -1.1739 -0.0529 -179.5714 179.5172 -0.0013 -177.5934 2.7249 1.2772 -178.4045 178.6878 -1.5521 -0.2298 179.5303 -1.4825 178.1704 178.2099 -2.1372 -135.185 46.8776 45.1268 -132.8106 -0.6258 179.6269 179.6155 -0.1317 0.6183 -179.6263 -179.0312 0.7243 0.4319 -179.3235 -179.8209 0.4238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 270 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= 18145 NPrTT= 93250 LenC2= 15558 LenP2D= 48491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.97D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00254 0.00293 0.00334 0.00420 0.00642 0.00944 0.01154 0.01364 0.01571 0.01720 0.01766 0.01812 0.01842 0.01986 0.02053 0.02065 0.02069 0.02084 0.02090 0.02099 0.02107 0.02114 0.02117 0.02133 0.02137 0.02241 0.02962 0.03204 0.03580 0.03799 0.04380 0.04746 0.04847 0.04929 0.05489 0.05584 0.05901 0.06349 0.06499 0.06626 0.08154 0.08296 0.09561 0.09673 0.10325 0.12060 0.12193 0.13061 0.13758 0.15611 0.15969 0.15977 0.15992 0.15996 0.15999 0.16001 0.16004 0.16022 0.16033 0.16088 0.16216 0.21624 0.21932 0.21999 0.22096 0.22291 0.22661 0.22839 0.23328 0.23584 0.23879 0.24205 0.24565 0.24940 0.25015 0.25040 0.25602 0.26443 0.27727 0.29001 0.29364 0.30052 0.31181 0.31554 0.31841 0.32121 0.32520 0.32640 0.32764 0.32800 0.32842 0.32890 0.33601 0.34236 0.34253 0.34300 0.34442 0.34502 0.34674 0.34718 0.34738 0.34814 0.34863 0.34895 0.34957 0.35027 0.35931 0.36863 0.41505 0.41853 0.41894 0.43423 0.44994 0.45189 0.45465 0.45650 0.45721 0.45835 0.46451 0.47670 0.48180 0.48947 0.49723 0.50363 0.50560 0.61636 0.94206 1.18668 RFO step: Lambda=-5.51640399D-08. 1 2 0.00128779 0.00000074 0.00000039 0.00000002 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 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.66425 1.88036 2.36978 2.67093 2.78363 2.60352 2.66798 2.57768 2.54350 2.94142 2.83170 2.08833 2.09220 2.91945 2.09169 2.09177 2.88123 2.08666 2.08710 2.91796 2.09681 2.09711 2.67478 2.67711 2.82635 2.67977 2.68349 2.66329 2.07335 2.66269 2.07190 2.70795 2.68409 2.07006 2.07094 2.09070 2.08725 2.09030 2.68754 2.82042 2.66579 2.06980 2.66038 2.06530 2.67100 2.07014 2.06888 1.88978 2.08437 1.90498 2.29355 1.85862 1.84075 1.93140 1.97238 1.90073 1.90895 1.87870 1.92610 1.87406 1.95164 1.89555 1.91890 1.91744 1.91057 1.86782 1.97777 1.83540 1.90083 1.93411 1.93037 1.88074 1.88901 2.20925 2.18473 1.95765 1.90809 1.90734 1.91886 1.90971 1.85957 2.10479 2.10254 2.07555 2.11616 2.09862 2.06637 2.10610 2.09204 2.08505 2.10048 2.08905 2.09361 2.17015 2.05437 2.05733 2.10659 2.08749 2.08908 2.11112 2.08311 2.08859 1.93358 1.93142 1.94025 1.88646 1.87924 1.89099 2.09405 2.12529 2.05987 2.12531 2.06793 2.08941 2.11194 2.06720 2.10382 2.09321 2.09045 2.09941 2.08372 2.09610 2.10332 2.10350 1.95278 2.22622 -0.02533 3.07935 -3.12227 -0.00339 1.79077 -0.32422 -2.33602 -1.32221 2.84599 0.83418 0.00669 -3.11455 3.12190 0.00066 0.00517 -0.00713 3.11447 -0.00110 3.08661 0.96786 -1.07048 0.99976 -1.11899 3.12586 -1.04345 3.12098 1.08265 1.68171 -1.43622 -2.50199 0.66326 -0.46190 2.70335 -3.14042 -1.00730 1.02177 -1.03436 1.09876 3.12783 1.01189 -3.13818 -1.10910 2.26101 -0.90758 -1.96372 1.15087 0.12091 -3.04769 1.04497 -1.04716 3.13382 -1.08201 3.10905 1.00684 -3.11858 1.07248 -1.02974 3.12300 -0.01705 0.00800 -3.13205 -3.12113 0.02955 -0.00609 -3.13860 -0.92953 2.15543 2.28170 -0.91652 -3.08937 0.04531 -0.01617 3.11851 3.09203 -0.07844 0.01811 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-0.00004 -0.00005 0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00008 -0.00009 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00006 0.00001 0.00005 -0.00009 -0.00003 0.00000 0.00004 -0.00015 0.00012 -0.00006 0.00003 0.00003 -0.00004 -0.00003 0.00006 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00009 0.00007 0.00001 0.00022 0.00003 0.00038 0.00014 0.00055 0.00055 0.00054 0.00086 0.00085 0.00084 -0.00008 -0.00010 -0.00036 -0.00038 0.00011 -0.00002 0.00001 -0.00015 -0.00018 -0.00020 -0.00023 -0.00027 -0.00028 -0.00031 -0.00025 -0.00027 -0.00030 0.00151 0.00148 0.00163 0.00160 0.00154 0.00151 -0.00010 -0.00004 -0.00009 -0.00002 0.00003 -0.00002 -0.00006 -0.00001 -0.00006 -0.00102 -0.00074 -0.00113 -0.00085 -0.00101 -0.00074 -0.00015 -0.00009 -0.00012 -0.00016 -0.00010 -0.00013 -0.00019 -0.00012 -0.00015 0.00036 0.00032 0.00008 0.00005 -0.00033 -0.00019 -0.00006 0.00008 -0.00042 -0.00036 -0.00040 -0.00034 -0.00002 0.00010 -0.00004 0.00008 0.00005 -0.00003 0.00007 -0.00001 -0.00003 -0.00016 0.00000 -0.00012 -0.00002 0.00006 -0.00016 -0.00008 0.00003 0.00021 -0.00003 0.00015 0.00002 0.00008 0.00008 0.00014 -0.00004 -0.00010 -0.00019 -0.00026 0.00126 0.00105 0.00143 0.00122 -0.00006 -0.00006 -0.00012 -0.00012 0.00006 0.00003 0.00012 0.00009 -0.00001 0.00002 -0.00001 0.00002 2.66429 1.88037 2.36981 2.67101 2.78369 2.60348 2.66802 2.57770 2.54353 2.94134 2.83176 2.08835 2.09221 2.91947 2.09167 2.09178 2.88120 2.08666 2.08712 2.91791 2.09681 2.09710 2.67475 2.67710 2.82637 2.67974 2.68347 2.66329 2.07334 2.66265 2.07190 2.70784 2.68414 2.07006 2.07093 2.09070 2.08727 2.09027 2.68752 2.82027 2.66575 2.06978 2.66034 2.06530 2.67101 2.07013 2.06887 1.88974 2.08429 1.90499 2.29361 1.85856 1.84068 1.93145 1.97243 1.90079 1.90894 1.87871 1.92603 1.87402 1.95161 1.89563 1.91890 1.91742 1.91055 1.86780 1.97763 1.83534 1.90089 1.93422 1.93041 1.88075 1.88906 2.20926 2.18467 1.95770 1.90805 1.90729 1.91890 1.90971 1.85957 2.10482 2.10253 2.07553 2.11615 2.09859 2.06641 2.10611 2.09205 2.08502 2.10051 2.08905 2.09359 2.17023 2.05428 2.05735 2.10656 2.08751 2.08909 2.11109 2.08312 2.08861 1.93363 1.93143 1.94029 1.88637 1.87921 1.89098 2.09410 2.12513 2.05999 2.12526 2.06796 2.08944 2.11190 2.06717 2.10388 2.09323 2.09045 2.09938 2.08373 2.09611 2.10330 2.10341 1.95286 2.22623 -0.02511 3.07938 -3.12188 -0.00325 1.79133 -0.32367 -2.33548 -1.32135 2.84684 0.83503 0.00661 -3.11465 3.12154 0.00028 0.00528 -0.00714 3.11448 -0.00125 3.08643 0.96766 -1.07071 0.99950 -1.11928 3.12554 -1.04370 3.12072 1.08235 1.68323 -1.43474 -2.50036 0.66485 -0.46036 2.70486 -3.14052 -1.00734 1.02168 -1.03438 1.09879 3.12781 1.01183 -3.13819 -1.10916 2.25999 -0.90833 -1.96485 1.15002 0.11989 -3.04843 1.04482 -1.04724 3.13369 -1.08217 3.10896 1.00671 -3.11877 1.07236 -1.02989 3.12336 -0.01673 0.00808 -3.13200 -3.12146 0.02936 -0.00615 -3.13851 -0.92995 2.15507 2.28130 -0.91685 -3.08939 0.04541 -0.01622 3.11859 3.09207 -0.07848 0.01819 3.13082 0.00325 -3.13155 -3.13985 0.00854 -0.00714 -3.11968 3.12521 0.01266 3.04394 -0.19508 -0.04099 3.00318 -3.06940 0.03709 0.01936 3.12585 0.03054 -3.13373 -3.01723 0.10169 2.85627 -0.32565 -0.38092 2.72035 0.01373 3.13826 -3.09234 0.03219 0.00307 3.13423 -3.11538 0.01578 -0.02509 3.12698 3.13365 0.00253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.005597 0.001288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.876589e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 5 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 25 45 25 5 9 10 6 10 6 8 10 26 27 11 28 29 12 30 31 19 32 33 14 15 16 17 18 17 34 18 35 20 21 36 37 38 39 40 22 25 23 41 24 42 24 43 44 1.4099 0.995 1.254 1.4134 1.473 1.3777 1.4118 1.3641 1.346 1.5565 1.4985 1.1051 1.1071 1.5449 1.1069 1.1069 1.5247 1.1042 1.1044 1.5441 1.1096 1.1097 1.4154 1.4167 1.4956 1.4181 1.42 1.4094 1.0972 1.409 1.0964 1.433 1.4204 1.0954 1.0959 1.1064 1.1045 1.1061 1.4222 1.4925 1.4107 1.0953 1.4078 1.0929 1.4134 1.0955 1.0948 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 25 5 5 9 6 3 4 8 8 8 10 10 26 7 7 7 11 11 28 3 3 3 12 12 30 3 3 4 8 8 8 19 19 32 9 9 14 16 16 17 12 12 17 12 12 18 13 13 20 13 13 14 13 13 15 11 11 11 38 38 39 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 1 1 2 1 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 45 9 10 10 10 6 5 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 4 7 7 19 32 33 32 33 33 14 15 15 17 18 18 17 34 34 18 35 35 20 21 21 14 36 36 15 37 37 38 39 40 39 40 40 22 25 25 23 41 41 24 42 42 24 43 43 23 44 44 2 20 20 108.2762 119.4255 109.1472 131.411 106.4909 105.467 110.661 113.009 108.9036 109.3748 107.6417 110.3576 107.3757 111.8205 108.607 109.9449 109.8612 109.4678 107.018 113.3181 105.1607 108.9098 110.8163 110.6022 107.7584 108.2323 126.5808 125.1759 112.165 109.3253 109.2826 109.9428 109.4185 106.5453 120.5956 120.4666 118.9201 121.247 120.2418 118.3946 120.6705 119.865 119.4645 120.3488 119.694 119.9552 124.3407 117.7068 117.8766 120.6989 119.6044 119.6955 120.9584 119.3534 119.6677 110.7858 110.6622 111.168 108.0863 107.6723 108.3456 119.9805 121.77 118.0218 121.7713 118.4837 119.7145 121.0054 118.4419 120.5399 119.9318 119.7737 120.2871 119.3882 120.0979 120.5112 120.5217 111.8861 127.5528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 45 45 9 10 5 5 5 10 10 10 5 5 9 9 10 6 6 3 10 10 10 26 26 26 27 27 27 8 8 26 26 27 27 7 7 7 28 28 28 29 29 29 3 3 30 30 31 31 8 8 8 32 32 32 33 33 33 9 9 15 15 9 9 14 14 17 17 18 18 16 16 18 18 16 16 17 17 12 12 34 34 12 12 35 35 13 13 21 21 13 13 20 20 16 16 25 25 16 16 22 22 16 16 41 41 20 20 42 42 21 21 43 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 25 25 5 5 9 9 9 9 9 9 10 10 10 10 6 10 10 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 2 20 6 6 12 30 31 12 30 31 4 7 4 7 5 3 7 4 11 28 29 11 28 29 11 28 29 3 4 3 4 3 4 19 32 33 19 32 33 19 32 33 14 15 14 15 14 15 38 39 40 38 39 40 38 39 40 17 34 17 34 18 35 18 35 20 21 20 21 14 36 14 36 15 37 15 37 13 36 13 36 13 37 13 37 22 25 22 25 23 41 23 41 24 42 24 42 1 2 1 2 24 43 24 43 23 44 23 44 22 44 22 -1.4513 176.4337 -178.8927 -0.1941 102.6038 -18.5763 -133.8441 -75.7569 163.0631 47.7952 0.3831 -178.4506 178.8717 0.038 0.2962 -0.4083 178.446 -0.0628 176.8499 55.4541 -61.3339 57.2822 -64.1136 179.0984 -59.7851 178.8191 62.0312 96.3552 -82.2896 -143.3534 38.0019 -26.465 154.8903 -179.9328 -57.7141 58.5432 -59.2644 62.9544 179.2116 57.977 -179.8043 -63.547 129.5465 -52.0007 -112.513 65.9398 6.9274 -174.6198 59.8724 -59.9976 179.5544 -61.9944 178.1356 57.6876 -178.6815 61.4485 -58.9995 178.9348 -0.9769 0.4584 -179.4533 -178.8275 1.6932 -0.349 -179.8284 -53.2583 123.4971 130.7319 -52.5127 -177.0081 2.5962 -0.9266 178.6777 177.16 -4.4943 1.0377 179.3834 0.188 -179.416 -179.9 0.4961 -0.4076 -178.7481 179.0704 0.7299 174.4033 -11.1889 -2.347 172.0608 -175.8649 2.1206 1.1046 179.0901 1.7518 -179.5437 -172.8632 5.8414 163.5801 -18.7182 -21.9068 155.7949 0.7901 179.8126 -177.1712 1.8513 0.1726 179.5764 -178.5048 0.8991 -1.4374 179.1613 179.5452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2288999999998 AuxInfo=1/0/N:19,11,8,23,24,21,22,7,14,15,17,18,9,12,13,16,20,10,25,4,6,5,3,1,2/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,25.1/rA:45OO1NN2N2N2CCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s7;s3;s3s4s7;s8;s9;;s12;s12;s13;s13s14;s13s15;s11;s16;s16;s20;s21;s22s23;s1s2s20;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s17;s18;s19;s19;s19;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.232767 0.000000 7.592106 6.370297 0.000000 8.104754 7.249611 2.224451 0.000000 8.293753 7.343941 1.376970 2.202496 0.000000 8.557007 7.785767 2.162317 1.355405 1.302624 0.000000 7.093266 5.729515 2.587214 2.558840 3.688505 3.640427 0.000000 5.632577 4.370122 3.369379 3.427917 4.448605 4.442172 1.537427 0.000000 7.412646 5.928426 1.477007 3.676291 2.502932 3.572158 3.248881 3.789997 0.000000 7.454935 6.297691 1.419017 1.367235 2.251186 2.193654 1.481362 2.489286 2.626766 0.000000 5.701132 4.265880 4.739575 4.794252 5.909321 5.902210 2.533920 1.534132 4.932860 3.846825 0.000000 6.104429 4.684737 2.469462 4.415334 3.358982 4.356723 3.776402 3.690555 1.510607 3.378233 4.767372 0.000000 4.102600 3.118301 5.054311 6.553540 5.725408 6.543279 5.784686 4.960350 4.311734 5.663608 5.669865 2.801245 0.000000 5.506338 3.738774 3.559327 5.343980 4.646066 5.537678 4.043084 3.642379 2.521391 4.144764 4.304789 1.401176 2.425572 0.000000 5.828856 4.878420 3.042538 4.707088 3.425034 4.383021 4.666945 4.411895 2.524230 3.997513 5.624485 1.402514 2.426295 2.428050 0.000000 3.547035 3.130252 6.496407 7.861996 7.104309 7.860849 7.082001 6.081411 5.792316 7.033135 6.616404 4.281979 1.480968 3.786782 3.775729 0.000000 4.485811 2.806448 4.728845 6.343979 5.683466 6.522645 5.090515 4.328491 3.806170 5.241806 4.818531 2.423450 1.402634 1.396849 2.801331 2.507462 0.000000 4.878315 4.208202 4.351750 5.816742 4.736247 5.574641 5.598280 4.993373 3.806329 5.125236 6.027028 2.422646 1.404738 2.800393 1.395057 2.492269 2.428346 0.000000 4.513552 3.291149 5.780426 5.880873 6.885639 6.905458 3.890948 2.526006 5.862314 5.014885 1.525996 5.322539 5.437208 4.656344 5.965742 6.074059 4.720812 6.016993 0.000000 2.348013 2.446621 7.241142 8.344099 7.922772 8.521754 7.386304 6.165667 6.677567 7.536001 6.466218 5.192148 2.534075 4.535651 4.802922 1.407490 3.213492 3.582729 5.622432 0.000000 4.681777 4.482220 7.357414 8.852347 7.823528 8.677179 8.260124 7.369633 6.558814 8.070467 7.971135 5.089853 2.481531 4.738082 4.414355 1.406191 3.549725 3.105536 7.474612 2.422757 0.000000 2.798600 3.538353 8.615117 9.670606 9.238156 9.819928 8.759998 7.493828 8.050168 8.911103 7.712026 6.552925 3.814413 5.899467 6.072121 2.439630 4.543314 4.767280 6.726900 1.405703 2.795294 0.000000 4.921705 5.149095 8.707102 10.108925 9.150415 9.953484 9.499512 8.503481 7.943337 9.361225 9.000175 6.463839 3.772455 6.044090 5.766288 2.433505 4.774116 4.418454 8.326705 2.796428 1.395193 2.417022 0.000000 4.145774 4.770892 9.269033 10.479260 9.790181 10.473016 9.723960 8.560475 8.605528 9.737811 8.889721 7.095972 4.296823 6.539662 6.479394 2.816821 5.182879 5.108321 8.004349 2.427249 2.423996 1.394139 1.400143 0.000000 1.377843 1.210682 6.868518 7.719999 7.676732 8.119613 6.528522 5.162904 6.466491 6.896026 5.264691 5.097754 2.981633 4.340212 4.957736 2.520986 3.210163 4.007691 4.258514 1.480599 3.795034 2.476353 4.276169 3.764573 0.000000 7.782494 6.522529 3.434022 2.724045 4.336240 3.993650 1.116616 2.182467 4.262361 2.124719 2.786128 4.884883 6.842868 5.139238 5.726820 8.096878 6.152465 6.650644 4.203333 8.306338 9.308443 9.653239 10.519244 10.676400 7.344154 0.000000 7.511150 5.876174 2.807316 3.370970 4.069312 4.277855 1.109971 2.189781 3.030002 2.143013 2.756627 3.705076 5.866528 3.786375 4.844847 7.202792 4.964461 5.811440 4.178779 7.581261 8.338097 8.969582 9.606544 9.890548 6.780635 1.774896 0.000000 5.446470 4.621152 3.739783 3.256997 4.550196 4.297153 2.176983 1.109142 4.431238 2.737476 2.179001 4.259532 5.274012 4.387260 4.676322 6.286209 4.905221 5.165622 2.772310 6.269593 7.577556 7.533066 8.646386 8.629128 5.230695 2.521417 3.103259 0.000000 4.996127 3.616859 3.138387 3.782718 4.250673 4.518682 2.186488 1.108908 3.236336 2.728127 2.178132 2.777519 3.858877 2.646169 3.466252 5.020148 3.251666 3.947931 2.748148 5.213276 6.285934 6.578869 7.449026 7.577590 4.352930 3.107004 2.581306 1.766288 0.000000 8.247925 6.809978 2.122476 4.296194 2.628030 3.871231 4.263597 4.901233 1.121693 3.464258 6.047253 2.163323 4.798576 3.239114 2.838127 6.244530 4.431575 4.145455 6.970964 7.285809 6.802665 8.609840 8.197144 9.010456 7.260892 5.208178 3.994794 5.495907 4.336956 0.000000 7.755883 6.039285 2.115176 4.070963 3.317760 4.229500 3.028828 3.725309 1.115904 2.849275 4.598397 2.184948 4.835864 2.628419 3.458349 6.292740 4.023165 4.606888 5.661379 7.086562 7.126256 8.471611 8.493542 9.094414 6.752600 3.982583 2.443589 4.571740 3.319817 1.793518 0.000000 6.529353 5.264209 5.263117 4.909408 6.353430 6.151501 2.775358 2.178229 5.656078 4.153779 1.108008 5.686269 6.740770 5.337601 6.536751 7.685714 5.917185 7.018221 2.167653 7.489822 9.047133 8.702747 10.063639 9.913518 6.234502 2.563511 3.079981 2.534464 3.097060 6.752140 5.273520 0.000000 6.195605 4.441503 4.842574 5.262010 6.133386 6.299309 2.761902 2.179086 4.766513 4.133797 1.107537 4.681268 5.722186 4.034872 5.741901 6.715770 4.655214 6.193620 2.164984 6.662117 8.020758 7.924603 9.083112 9.044543 5.552683 3.116358 2.519729 3.098282 2.553136 5.835288 4.214694 1.769502 0.000000 6.080298 4.083026 3.810037 5.547834 5.055983 5.899489 3.840882 3.596277 2.735426 4.231788 3.973331 2.169159 3.408378 1.089337 3.419462 4.657153 2.151573 3.889677 4.491848 5.266276 5.624056 6.605380 6.879244 7.307145 4.904600 4.869773 3.320200 4.533307 2.805633 3.493179 2.371794 4.958404 3.446492 0.000000 6.601814 5.850618 2.893953 4.392591 2.817388 3.784037 4.936084 4.892973 2.730676 3.962557 6.253043 2.167106 3.416764 3.418653 1.092855 4.650419 3.894161 2.159467 6.705071 5.681835 5.143456 6.888392 6.451030 7.221498 5.862611 5.916450 5.217608 5.019158 4.096979 2.793304 3.815863 7.064367 6.447605 4.324251 0.000000 4.333931 2.407182 5.627981 7.168804 6.672967 7.468869 5.623586 4.745914 4.681563 6.007354 4.896904 3.414226 2.166312 2.161491 3.894421 2.726142 1.093345 3.419513 4.595157 3.090333 3.771853 4.301745 4.798492 5.021697 2.977861 6.624012 5.407966 5.379947 3.758781 5.336133 4.701198 6.000121 4.620924 2.476813 4.987180 0.000000 5.044889 4.834449 5.059770 6.330738 5.194562 5.953059 6.432231 5.802157 4.679352 5.831684 6.887322 3.410700 2.166837 3.891001 2.156540 2.700392 3.417328 1.090629 6.784912 3.748794 2.986916 4.717621 4.143079 4.883868 4.380853 7.439737 6.748926 5.809830 4.809444 4.903833 5.571395 7.842741 7.152158 4.980266 2.483828 4.321158 0.000000 4.268056 3.605362 6.062862 5.847447 7.016306 6.880314 4.233224 2.805046 6.346221 5.201908 2.182712 5.777150 5.752143 5.290112 6.213812 6.295540 5.275399 6.202284 1.094924 5.739469 7.697891 6.766596 8.483594 8.078953 4.334677 4.433407 4.760589 2.598041 3.117078 7.452735 6.294067 2.530019 3.089166 5.295360 6.854381 5.253265 6.834668 0.000000 3.712199 2.216177 5.677562 6.124349 6.790469 6.986592 4.212581 2.789004 5.545500 5.165664 2.187217 4.763533 4.483339 3.949019 5.337514 5.035531 3.780662 5.215116 1.102066 4.579608 6.430977 5.707175 7.266069 6.960327 3.252351 4.768070 4.412503 3.129061 2.550917 6.610491 5.422169 3.097502 2.544440 3.902460 6.182289 3.580521 5.992081 1.769940 0.000000 4.995833 3.763336 6.735659 6.837139 7.890440 7.910898 4.703565 3.485879 6.740325 5.947715 2.177053 6.226063 6.232858 5.417208 6.944140 6.754768 5.420031 6.947192 1.095324 6.183872 8.141681 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2.437756 0.000000 5.193302 3.564709 5.989890 5.800849 7.078810 6.952831 3.948205 2.563402 6.265514 5.110208 1.544117 5.712179 5.759114 5.423701 6.012648 6.382158 5.449610 6.036244 0.000000 2.405001 2.466103 7.497515 8.704706 8.343641 9.007240 7.415954 6.414137 6.820755 7.760301 6.586701 5.318647 2.590067 4.587481 4.957928 1.432987 3.223779 3.730276 6.022561 0.000000 4.841624 4.424494 7.396856 8.861098 7.924138 8.774426 8.125686 7.410431 6.614741 8.029647 8.017560 5.135342 2.495954 4.800313 4.406676 1.420360 3.618760 3.074508 7.741522 2.444220 0.000000 2.730505 3.660183 8.886230 10.074345 9.680132 10.344091 8.821682 7.769999 8.191734 9.164240 7.864618 6.678072 3.872359 5.940523 6.237417 2.472414 4.547217 4.927345 7.154015 1.422185 2.808337 0.000000 5.012159 5.179320 8.793354 10.196204 9.311529 10.129326 9.415706 8.598344 8.017642 9.382489 9.085064 6.530646 3.811904 6.108092 5.803732 2.473339 4.839754 4.447373 8.637811 2.834044 1.410674 2.435708 0.000000 4.135115 4.875320 9.465589 10.754266 10.117021 10.855170 9.729987 8.762265 8.721309 9.896554 9.022410 7.200585 4.355150 6.593203 6.598886 2.863899 5.218819 5.224432 8.385290 2.463181 2.444909 1.407814 1.413434 0.000000 1.409863 1.254031 7.234252 8.225881 8.229303 8.753525 6.657076 5.522743 6.688495 7.251852 5.424260 5.295161 3.072412 4.467691 5.167520 2.556002 3.283724 4.185137 4.724765 1.492502 3.827971 2.498923 4.319543 3.802797 0.000000 8.441756 6.338026 3.353915 2.713281 4.335576 4.018562 1.105097 2.181419 4.172950 2.114325 2.779071 4.773743 6.759425 5.175145 5.507954 8.046071 6.172304 6.453537 4.219784 8.394921 9.203791 9.786128 10.476748 10.743412 7.538309 0.000000 7.437582 5.411274 2.749667 3.397402 4.090738 4.341481 1.107146 2.189056 2.929575 2.150689 2.807222 3.408565 5.478758 3.567934 4.444128 6.821595 4.670748 5.368729 4.242542 7.239935 7.973370 8.650974 9.266194 9.569645 6.495646 1.782633 0.000000 6.986049 4.784952 3.829099 3.100402 4.632967 4.256421 2.178858 1.106874 4.646326 2.754811 2.184913 4.529831 5.603431 4.963301 4.678831 6.647648 5.479059 5.223035 2.806173 6.876589 7.797940 8.181388 8.954288 9.132136 6.020967 2.525562 3.093033 0.000000 5.699622 3.434818 3.358507 3.750460 4.452886 4.606678 2.196249 1.106917 3.612800 2.820940 2.179878 3.092552 3.973983 3.269753 3.398742 5.097188 3.711432 3.824886 2.789849 5.392680 6.304534 6.767478 7.502971 7.708857 4.623849 3.099215 2.539819 1.779778 0.000000 8.725877 6.772363 2.059100 4.222775 2.489376 3.781260 4.248860 5.090759 1.104214 3.384682 6.294715 2.177277 4.874651 3.235613 2.911001 6.330211 4.455578 4.222972 7.353202 7.417830 6.868137 8.732634 8.269174 9.112386 7.465394 5.098968 3.951078 5.631038 4.660498 0.000000 8.009140 6.088082 2.108106 4.080385 3.281249 4.235958 3.120416 4.094371 1.104445 2.868597 5.015244 2.174747 4.879938 2.643669 3.463913 6.351664 4.050231 4.625074 6.223834 7.165165 7.197229 8.545950 8.571025 9.173568 6.894464 3.933371 2.469415 4.882398 3.835951 1.784102 0.000000 7.067471 5.289544 5.308930 4.798569 6.416126 6.135240 2.787737 2.180021 5.807691 4.170404 1.109587 5.802547 6.820271 5.717361 6.416322 7.781010 6.248581 6.893932 2.187293 7.686633 9.114912 8.948712 10.189305 10.119849 6.494639 2.538900 3.129634 2.534657 3.094195 6.883523 5.546839 0.000000 5.810260 4.118422 4.972046 5.234684 6.279225 6.375429 2.793794 2.179585 5.011564 4.206463 1.109744 4.761558 5.561941 4.327172 5.549782 6.511002 4.776141 5.905902 2.180652 6.400817 7.878965 7.685423 8.945642 8.863523 5.235130 3.102147 2.575210 3.097427 2.532223 6.106944 4.643534 1.778771 0.000000 5.991743 4.457310 3.936058 5.768577 5.178933 6.107492 4.093511 4.306362 2.761556 4.438811 4.759123 2.180331 3.445841 1.097169 3.436317 4.707907 2.170541 3.910317 5.570042 5.297165 5.707061 6.617652 6.953283 7.346581 5.016547 5.037922 3.288361 5.289972 3.674169 3.454184 2.388882 5.592837 4.094555 0.000000 7.493499 5.453747 2.841243 4.228945 2.893409 3.767699 4.623467 4.632617 2.756890 3.732619 6.011412 2.178963 3.452306 3.434264 1.096403 4.702060 3.915962 2.174913 6.549043 5.861493 5.114492 7.088404 6.476584 7.358415 6.094495 5.620713 4.820325 4.793337 3.866275 2.894370 3.821686 6.799933 6.177873 4.344978 0.000000 3.900399 3.010025 5.761553 7.399855 6.862083 7.734255 5.747468 5.283882 4.724823 6.178275 5.484211 3.443091 2.178460 2.171602 3.914929 2.754900 1.095431 3.433248 5.622596 3.039291 3.866619 4.238543 4.874713 5.025367 2.995956 6.741463 5.188462 6.129123 4.358214 5.337827 4.727928 6.527818 4.905926 2.491715 5.011328 0.000000 5.939252 4.333839 5.076871 6.270697 5.354174 6.059268 6.129128 5.541522 4.723923 5.688218 6.587327 3.441409 2.177887 3.908971 2.171397 2.732768 3.431744 1.095893 6.577707 3.926898 2.916083 4.928508 4.160804 5.033236 4.560788 7.180263 6.266473 5.693757 4.508947 4.999566 5.591299 7.575284 6.731275 5.006117 2.498954 4.340819 0.000000 5.799982 4.139175 6.234321 5.703486 7.161990 6.859771 4.269172 2.824825 6.718227 5.258906 2.195634 6.204091 6.249517 6.120172 6.313391 6.833729 6.144588 6.337710 1.106353 6.509948 8.123275 7.590753 8.996546 8.767347 5.288479 4.442453 4.804744 2.614701 3.148071 7.776726 6.804252 2.550442 3.105803 6.384550 6.700218 6.433211 6.729843 0.000000 4.176934 2.473120 5.944766 6.074233 7.036324 7.074441 4.267722 2.823153 6.035074 5.283774 2.192689 5.236017 4.841130 4.836779 5.426960 5.341253 4.630715 5.244142 1.104525 4.925314 6.705772 6.050850 7.558994 7.281925 3.631978 4.782143 4.454254 3.167739 2.595897 7.090437 6.079920 3.107674 2.536231 5.110644 6.066165 4.769294 5.764398 1.789616 0.000000 5.271020 4.067898 6.944674 6.757116 8.086238 7.959774 4.763051 3.527785 7.148590 6.043142 2.200313 6.606478 6.533012 6.158217 6.995775 7.040528 6.120781 6.963062 1.106139 6.501958 8.428919 7.529548 9.232554 8.838245 5.090951 4.899382 4.930919 3.819260 3.809063 8.247003 6.989474 2.528527 2.528832 6.176340 7.591157 6.118942 7.528383 1.786216 1.792376 0.000000 5.826331 5.130504 7.044127 8.605524 7.426543 8.353646 8.112311 7.563810 6.238714 7.828169 8.344232 4.851852 2.663080 4.741052 4.020310 2.168166 3.788317 2.831265 8.233089 3.434577 1.095290 3.903224 2.172879 3.435456 4.715005 9.208855 7.967873 7.932273 6.464458 6.330882 6.909433 9.416650 8.220282 5.687829 4.599908 4.235110 2.597267 8.588839 7.255398 9.003532 0.000000 2.325987 3.885113 9.611013 10.691258 10.473277 11.071294 9.291127 8.150213 8.956742 9.772008 8.051539 7.467703 4.750868 6.645751 7.111808 3.452371 5.270758 5.846416 7.191004 2.167395 3.901056 1.092908 3.432036 2.177165 2.670286 10.194848 9.119647 8.556681 7.220290 9.572349 9.236966 9.098434 7.864175 7.229313 7.980182 4.828747 5.879932 7.633328 6.111295 7.418769 4.995993 0.000000 6.077456 6.254562 9.465944 10.906277 9.869044 10.722485 10.286685 9.527932 8.677385 10.143985 10.093415 7.237569 4.668687 6.914758 6.432527 3.458649 5.719127 5.123624 9.677880 3.929452 2.173666 3.431983 1.095470 2.181661 5.414163 11.361546 10.146781 9.851452 8.426328 8.813438 9.282941 11.193959 9.967024 7.772649 7.001934 5.801217 4.716363 10.002770 8.607680 10.300359 2.497758 4.344337 0.000000 4.754659 5.800002 10.557442 11.821473 11.192525 11.920190 10.793498 9.788167 9.812149 10.978658 9.990074 8.292601 5.449402 7.667121 7.677578 3.958681 6.284464 6.295915 9.270477 3.453301 3.440334 2.174025 2.183503 1.094807 4.669776 11.794991 10.635267 10.135771 8.749133 10.187995 10.257454 11.078341 9.832937 8.392021 8.412030 6.025176 6.044271 9.629928 8.167791 9.660941 4.343860 2.512236 2.521760 0.000000 0.995041 2.362806 8.489413 9.245121 9.606321 9.996014 7.366200 6.135443 8.028392 8.263416 5.531281 6.787859 4.943062 5.834891 6.870106 4.490109 4.834242 6.042729 4.547973 3.257799 5.695054 3.701211 5.957567 5.108415 1.964102 8.059456 7.177560 6.642042 5.499913 8.917394 8.042522 6.452493 5.281990 6.109981 7.790801 4.304021 6.455547 5.183830 3.624717 4.472943 6.635329 3.247293 7.031788 5.714907 0.000000 0.3656369 0.1242018 0.1006449 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= 277 277 277 277 277 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 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= 18145 NPrTT= 93250 LenC2= 15383 LenP2D= 47698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.77D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 275 276 277 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1103.54892022181 -1103.55527425896 -0.006354037154 -1103.83700153291 -0.281727273946 -1103.83260288614 0.004398646768 -1103.97596383037 -0.143360944228 -1103.98454943886 -0.008585608490 -1103.98522474750 -0.000675308645 -1103.98548279284 -0.000258045339 -1103.98550070697 -0.000017914123 -1103.98523047339 0.000270233580 -1103.98522977462 0.000000698770 -1103.98523120454 -0.000001429923 -1103.98523141860 -0.000000214058 -1103.98523148181 -0.000000063212 -1103.98523148438 -0.000000002571 -1103.98523148459 -0.000000000209 -1103.98523148462 -0.000000000031 -1103.98523148469 -0.000000000067 -1103.98523148 18 1.099734678768e+03 -6.793063930841e+03 2.478377903708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84003376e+00 -2.32879343e+00 -8.45130851e-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 43 44 45 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012163292 0.015967706 -0.023841103 0.050993782 -0.037355467 0.021604130 0.018129209 -0.019618014 -0.023985889 0.014351683 -0.029657302 -0.027302562 -0.029661784 0.001213544 0.042771797 0.008188290 0.042552201 -0.002519978 0.010619620 -0.000144568 -0.001956614 -0.004075283 -0.001689382 -0.003630584 0.006719863 0.001220887 0.010779671 -0.006613211 0.009440043 0.024154044 0.001881545 -0.000216264 -0.001539109 0.008282331 -0.003110510 0.005163048 -0.006645651 -0.002222663 -0.004116484 0.000758289 -0.004059970 0.001309496 0.002136733 0.009528452 0.003297925 0.005340204 -0.001245399 0.008108062 -0.000106209 -0.011265457 -0.001733005 -0.003823818 0.005626961 0.001779539 -0.006593738 -0.006025711 0.000901460 0.001967783 -0.004066817 -0.002536630 0.000375126 0.004392651 0.005197492 -0.001338063 -0.002407208 -0.010815516 -0.010483520 0.002054466 0.006415005 -0.009974150 -0.001408523 -0.003686164 -0.036601555 0.024086864 -0.016267575 -0.006546488 0.001688935 0.003207809 -0.002252117 0.000594324 -0.000370410 0.002114374 -0.000672720 0.000573945 0.002275137 -0.001421799 -0.000893391 0.005105169 0.001509333 -0.010998163 -0.003875576 0.005928726 -0.001998025 0.001318372 0.001117704 0.000400617 -0.000376586 -0.000391600 0.001859460 0.003692724 -0.003052647 0.001230898 0.001477935 0.001833046 0.000802407 -0.000497999 0.000983167 0.001891888 -0.002615572 0.002017715 -0.000827402 0.000794884 0.006220510 -0.005316113 0.000387329 0.000195045 0.000826495 0.001581710 -0.005972264 -0.004221206 0.001313267 0.000817530 0.002430096 0.000318190 0.000042114 -0.000660885 -0.002455746 0.000434393 0.001896874 -0.003412719 -0.000683899 -0.001507193 -0.000010470 -0.002778128 0.004121844 0.050993782 0.011547542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1104.00601442229 -1104.00606231169 -0.000047889405 -1104.00605842002 0.000003891671 -1104.00606291432 -0.000004494302 -1104.00606301078 -0.000000096456 -1104.00606303806 -0.000000027280 -1104.00606304136 -0.000000003302 -1104.00606304154 -0.000000000183 -1104.00606304147 0.000000000069 -1104.00606304 9 1.098690969937e+03 -6.716459229212e+03 2.440814494816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820120 -18.776849 -14.094016 -14.063044 -14.048583 -14.019662 -10.050921 -9.982437 -9.970022 -9.947806 -9.947550 -9.935709 -9.934735 -9.933453 -9.931416 -9.929071 -9.928611 -9.924115 -9.922573 -9.921942 -9.921160 -9.919888 -9.895059 -9.890853 -9.872011 -1.034343 -1.026612 -0.945176 -0.869354 -0.815843 -0.813529 -0.793122 -0.739317 -0.724968 -0.718581 -0.701451 -0.691982 -0.670433 -0.655792 -0.617867 -0.598901 -0.584912 -0.578486 -0.571317 -0.556388 -0.538531 -0.526847 -0.518391 -0.496771 -0.479885 -0.471143 -0.455499 -0.440452 -0.428757 -0.424751 -0.421731 -0.418643 -0.417160 -0.412340 -0.407309 -0.401584 -0.391375 -0.387399 -0.384760 -0.375332 -0.369025 -0.359423 -0.348182 -0.345920 -0.340268 -0.334296 -0.329647 -0.318812 -0.316715 -0.311400 -0.307608 -0.295909 -0.287002 -0.286026 -0.278519 -0.270244 -0.263084 -0.253427 -0.250532 -0.244717 -0.242659 -0.240903 -0.226323 -0.222129 -0.104835 -0.071592 -0.059611 -0.053401 -0.042403 -0.024395 -0.017316 0.027980 0.058982 0.062246 0.071276 0.079386 0.083866 0.085492 0.093513 0.095718 0.110924 0.114920 0.118559 0.122257 0.123466 0.127907 0.129867 0.134835 0.138071 0.144095 0.148698 0.150837 0.156715 0.161869 0.170244 0.172919 0.178776 0.180913 0.189047 0.191847 0.196366 0.198156 0.201702 0.202964 0.207467 0.212342 0.220706 0.221910 0.238984 0.243568 0.245807 0.249740 0.259521 0.262075 0.264653 0.269791 0.274178 0.282819 0.290128 0.292384 0.296601 0.303000 0.305886 0.307356 0.324563 0.324663 0.328215 0.334796 0.338844 0.341318 0.350444 0.353378 0.356936 0.362969 0.365721 0.370142 0.372219 0.377934 0.385033 0.388147 0.391309 0.404597 0.407019 0.408045 0.414157 0.422789 0.423821 0.429959 0.430808 0.431860 0.440167 0.448693 0.453581 0.458805 0.465317 0.471469 0.473806 0.483553 0.492264 0.501428 0.503041 0.508542 0.513261 0.526702 0.528754 0.546690 0.558907 0.564654 0.579027 0.585812 0.597738 0.602212 0.604651 0.617004 0.625782 0.628114 0.632637 0.636097 0.654058 0.660785 0.676890 0.682208 0.698543 0.728473 0.736733 0.738030 0.761364 0.784921 0.796740 0.810187 0.821605 0.827596 0.837889 0.845222 0.872088 0.880720 0.899984 0.902690 0.911230 0.915109 0.936594 0.941385 0.966490 0.976632 0.978895 0.995415 1.000288 1.012235 1.018097 1.031581 1.038878 1.051199 1.063062 1.085327 1.099420 1.102358 1.113142 1.118811 1.132254 1.143228 1.164339 1.183152 1.200808 1.204298 1.212663 1.219631 1.251864 1.298738 1.306269 1.326151 1.339163 1.363573 1.397927 1.431429 1.450765 1.457399 1.479977 1.492740 1.605219 1.755086 22.252523 22.416401 22.434883 22.477726 22.534098 22.554254 22.554842 22.569234 22.578529 22.624341 22.629676 22.643733 22.656820 22.662775 22.674719 22.694819 22.714063 22.761006 22.775057 31.320241 31.449113 31.483472 31.516069 41.449248 41.552813 29.116193 29.116344 22.043625 22.047407 22.047428 22.046193 15.956128 15.953365 15.956701 15.953704 15.953687 15.955196 15.953988 15.955560 15.954121 15.955531 15.954126 15.954416 15.954148 15.956760 15.954163 15.954219 15.958085 15.958915 15.957156 1.895912 2.501686 2.854050 2.075891 2.077206 1.538198 1.528218 1.618228 1.448813 1.638520 1.643670 1.607504 1.523413 1.685529 1.746136 1.744396 1.672665 1.486167 1.526387 1.546444 1.725693 1.571246 1.239758 1.216232 1.455173 1.338439 1.501198 1.387993 1.625804 1.480834 1.048355 1.547233 1.410947 1.403742 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0.72658 0.62397 0.89915 0.90050 0.85112 0.15597 0.13978 0.06705 1.17425 0.81416 0.73009 0.72431 0.85460 0.89049 0.91710 0.09966 0.19446 0.17137 1.17442 0.81395 0.78225 0.29125 0.80494 0.91589 0.82637 0.14047 -0.01070 0.02500 1.17431 0.81429 0.72517 0.60547 0.89906 0.87868 0.87166 0.14448 0.14102 0.07973 1.17438 0.81402 0.75496 0.39441 0.86202 0.92584 0.80013 -0.07241 -0.29196 0.13747 1.17435 0.81387 0.75382 0.45788 0.87823 0.92420 0.79770 -0.08504 -0.23375 0.16558 1.17438 0.81401 0.74998 0.56450 0.89426 0.92381 0.79790 0.17234 0.12871 0.21921 1.17437 0.81400 0.74937 0.57887 0.88624 0.94034 0.79096 0.09205 0.14861 0.19925 1.17438 0.81375 0.75458 0.47383 0.91773 0.80435 0.86554 -0.11202 0.08998 -0.05484 1.17439 0.81395 0.75297 0.55959 0.88279 0.93419 0.79213 0.10801 0.16222 0.18830 1.17438 0.81398 0.75099 0.57047 0.89632 0.92604 0.79045 0.12628 0.13543 0.21327 1.17424 0.81433 0.72167 0.70574 0.91432 0.91260 0.87964 0.21059 0.22193 0.16947 1.17432 0.81386 0.74809 0.49198 0.90139 0.83868 0.87351 -0.07047 0.15371 0.00416 1.17439 0.81398 0.75367 0.55723 0.91122 0.81627 0.88519 0.02049 0.23011 0.22296 1.17441 0.81397 0.75589 0.57068 0.90664 0.80716 0.88877 0.02116 0.18473 0.20302 1.17444 0.81410 0.75885 0.53109 0.93263 0.80451 0.85934 0.08399 0.17457 0.09294 1.17440 0.81414 0.75480 0.53871 0.93991 0.81015 0.85922 0.12809 0.14635 0.06388 1.17464 0.81374 0.80280 0.27949 0.88569 0.76162 0.79001 0.13214 0.12772 0.15839 0.50741 0.25689 0.51168 0.28113 0.51187 0.26373 0.51192 0.25849 0.50600 0.22763 0.51164 0.25915 0.51408 0.29404 0.51421 0.29778 0.51582 0.25481 0.51224 0.22827 0.51612 0.24120 0.51505 0.23512 0.51080 0.28024 0.50831 0.22737 0.51174 0.28321 0.51477 0.22771 0.51137 0.20935 0.51484 0.24797 0.51467 0.24554 0.47229 0.14271 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 O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.436066 -0.234149 -0.215067 -0.138369 -0.047906 -0.105136 -0.432944 -0.352664 -0.570492 0.236165 -0.333868 0.501131 0.353142 -0.439093 -0.374058 0.272713 -0.368546 -0.397605 -0.724521 0.070774 -0.385526 -0.326404 -0.226451 -0.229654 0.073763 0.235707 0.207183 0.224401 0.229583 0.266370 0.229205 0.191880 0.188008 0.229373 0.259495 0.242680 0.249832 0.208961 0.264321 0.205051 0.257519 0.279285 0.237195 0.239787 0.384997 0.00000 -2.27809891e+00 -2.46303780e+00 -1.65348087e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7903 -6.2604 -0.4203 8.5380 -152.0108 -156.8610 -141.8023 -30.0823 -3.3959 -4.4143 -1.7861 -6.6363 8.4224 -30.0823 -3.3959 -4.4143 -437.8650 67.6821 -114.5232 -139.7979 -87.2874 -60.2698 -78.7086 -2.0385 -74.2723 -61.2635 -9418.9420 -2166.5934 -2862.9715 -1575.7332 -810.3953 -1220.9646 -784.8058 -647.4518 -706.2427 -2364.7267 -2083.2261 -821.5247 -388.6817 -347.8400 -398.8364 0 -1104.006063 9.666E-9 1.692E-5 -1.3279073,-4.9339176,6.2618249,-22.365429,-2.5247737,-3.2819346 C01 [X(C19H20N4O2)] -2.2780989 -2.4630378 -0.1653481 @ -0.000012074 -0.000001916 -0.000017477 0.000018353 0.000012366 0.000000977 0.000005756 -0.000056567 -0.000026100 0.000013689 0.000005365 -0.000022271 0.000026448 0.000056864 0.000033665 -0.000033275 -0.000011502 0.000007390 -0.000017351 -0.000000765 -0.000049926 0.000029152 0.000006608 0.000028538 -0.000006404 0.000003485 -0.000002067 -0.000012794 0.000006128 0.000034674 -0.000013722 -0.000002200 -0.000025596 -0.000009710 0.000007189 0.000001314 0.000019772 0.000011307 0.000016956 0.000012918 0.000009270 0.000001994 -0.000006620 -0.000016216 -0.000002595 0.000009462 -0.000038513 -0.000070785 -0.000013321 -0.000007791 -0.000008365 0.000000964 -0.000000288 -0.000003573 0.000032856 -0.000018429 0.000016446 0.000002161 0.000020878 -0.000006961 -0.000023277 0.000008007 0.000026011 -0.000010279 -0.000001346 0.000012514 0.000020856 -0.000000612 0.000002702 0.000013427 -0.000006775 -0.000006581 -0.000025589 0.000006250 0.000069822 0.000007334 -0.000005381 0.000010054 -0.000004011 0.000000511 0.000003389 -0.000008481 -0.000002564 -0.000002602 -0.000001740 0.000003189 -0.000004605 0.000003523 -0.000003315 0.000004762 0.000003132 -0.000006953 0.000000947 0.000000434 0.000003114 0.000003027 0.000000762 0.000005203 0.000000617 -0.000005344 0.000001303 -0.000000137 -0.000004016 -0.000003009 -0.000002027 0.000001264 0.000000103 -0.000004627 0.000002151 -0.000003709 0.000002287 -0.000011027 0.000001099 -0.000000577 -0.000014540 0.000010532 -0.000006372 -0.000004260 0.000012540 0.000000590 -0.000000340 -0.000000557 -0.000005218 0.000005941 0.000000398 -0.000006831 -0.000001155 -0.000004692 -0.000001086 0.000002339 0.000000563 0.000003298 0.000006633 0.000000828 -0.000005594 316.2288999999998 AuxInfo=1/0/N:19,11,8,23,24,21,22,7,14,15,17,18,9,12,13,16,20,10,25,4,6,5,3,1,2/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,25.1/rA:45OO1NN2N2N2CCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s7;s3;s3s4s7;s8;s9;;s12;s12;s13;s13s14;s13s15;s11;s16;s16;s20;s21;s22s23;s1s2s20;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s17;s18;s19;s19;s19;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000192491 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2288999999998 0 1 AuxInfo=1/0/N:19,11,8,23,24,21,22,7,14,15,17,18,9,12,13,16,20,10,25,4,6,5,3,1,2/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,25.1/rA:45OO1NN2N2N2CCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s7;s3;s3s4s7;s8;s9;;s12;s12;s13;s13s14;s13s15;s11;s16;s16;s20;s21;s22s23;s1s2s20;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s17;s18;s19;s19;s19;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19020.inp" -scrdir="/scratch/" chk=000192491-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 000192491 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000110 0.000035 0.091566 0.025758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.392087e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2072.9476806408 290 680 290 89 89 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 0 316.2288999999998 AuxInfo=1/0/N:19,11,8,23,24,21,22,7,14,15,17,18,9,12,13,16,20,10,25,4,6,5,3,1,2/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,25.1/rA:45OO1NN2N2N2CCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s7;s3;s3s4s7;s8;s9;;s12;s12;s13;s13s14;s13s15;s11;s16;s16;s20;s21;s22s23;s1s2s20;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s17;s18;s19;s19;s19;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314331 0.000000 8.481308 6.277046 0.000000 9.403784 7.102070 2.221419 0.000000 9.540746 7.313106 1.413398 2.268447 0.000000 10.028502 7.732720 2.196353 1.411833 1.345959 0.000000 7.651133 5.489653 2.569865 2.541865 3.730874 3.681663 0.000000 6.472455 4.290907 3.492900 3.351834 4.573718 4.474906 1.556532 0.000000 7.918781 5.894300 1.473035 3.671914 2.492640 3.589861 3.246590 4.027734 0.000000 8.408220 6.149472 1.377723 1.364050 2.274469 2.224240 1.498470 2.547856 2.598599 0.000000 6.074159 4.211578 4.867909 4.721412 6.042651 5.939402 2.568497 1.544906 5.195097 3.910112 0.000000 6.574705 4.615630 2.504499 4.448328 3.450556 4.459795 3.693619 3.881062 1.524683 3.353131 4.958368 0.000000 4.410790 2.976303 5.152788 6.659586 5.927781 6.758141 5.676507 5.071110 4.379905 5.688726 5.742671 2.855328 0.000000 5.615122 3.920022 3.662189 5.499961 4.783170 5.728468 4.121990 4.110526 2.554392 4.258952 4.784503 1.415430 2.457201 0.000000 6.551466 4.576174 3.045267 4.654412 3.542013 4.459300 4.431642 4.312014 2.553811 3.865911 5.525715 1.416664 2.461800 2.439214 0.000000 3.733667 3.040775 6.616663 8.003275 7.336767 8.114146 6.992707 6.191224 5.874041 7.086741 6.675707 4.349885 1.495641 3.832297 3.827196 0.000000 4.449638 3.037954 4.839813 6.510397 5.860862 6.749129 5.115694 4.708146 3.852712 5.345105 5.200673 2.454556 1.418073 1.409351 2.819579 2.539339 0.000000 5.584000 3.846584 4.390068 5.813513 4.899542 5.711040 5.367662 4.884781 3.849733 5.036783 5.889576 2.451418 1.420040 2.813189 1.409033 2.528405 2.437756 0.000000 5.193301 3.564709 5.989890 5.800849 7.078810 6.952832 3.948205 2.563402 6.265515 5.110208 1.544118 5.712179 5.759114 5.423701 6.012648 6.382158 5.449609 6.036244 0.000000 2.405000 2.466103 7.497515 8.704706 8.343641 9.007240 7.415954 6.414137 6.820756 7.760301 6.586700 5.318648 2.590067 4.587481 4.957928 1.432988 3.223780 3.730276 6.022560 0.000000 4.841624 4.424493 7.396856 8.861098 7.924139 8.774426 8.125687 7.410431 6.614742 8.029647 8.017560 5.135342 2.495954 4.800313 4.406676 1.420360 3.618761 3.074508 7.741522 2.444221 0.000000 2.730505 3.660184 8.886230 10.074345 9.680132 10.344091 8.821682 7.769999 8.191735 9.164240 7.864618 6.678072 3.872360 5.940523 6.237417 2.472415 4.547217 4.927345 7.154015 1.422186 2.808337 0.000000 5.012159 5.179319 8.793354 10.196203 9.311530 10.129326 9.415706 8.598344 8.017643 9.382489 9.085064 6.530646 3.811904 6.108092 5.803733 2.473339 4.839754 4.447373 8.637811 2.834044 1.410674 2.435708 0.000000 4.135115 4.875321 9.465590 10.754266 10.117022 10.855170 9.729988 8.762265 8.721310 9.896554 9.022410 7.200585 4.355151 6.593203 6.598887 2.863900 5.218820 5.224433 8.385290 2.463182 2.444910 1.407815 1.413434 0.000000 1.409863 1.254032 7.234252 8.225880 8.229303 8.753525 6.657076 5.522742 6.688495 7.251852 5.424260 5.295161 3.072411 4.467691 5.167520 2.556002 3.283724 4.185137 4.724765 1.492501 3.827971 2.498923 4.319543 3.802797 0.000000 8.441756 6.338025 3.353915 2.713281 4.335576 4.018563 1.105097 2.181419 4.172950 2.114325 2.779070 4.773744 6.759425 5.175145 5.507954 8.046071 6.172304 6.453537 4.219784 8.394921 9.203791 9.786128 10.476748 10.743412 7.538309 0.000000 7.437582 5.411273 2.749666 3.397402 4.090737 4.341481 1.107146 2.189056 2.929575 2.150688 2.807222 3.408565 5.478758 3.567934 4.444127 6.821594 4.670747 5.368729 4.242542 7.239935 7.973370 8.650975 9.266194 9.569645 6.495645 1.782633 0.000000 6.986049 4.784952 3.829099 3.100401 4.632966 4.256421 2.178858 1.106875 4.646326 2.754811 2.184912 4.529831 5.603431 4.963301 4.678831 6.647648 5.479059 5.223035 2.806174 6.876589 7.797941 8.181389 8.954288 9.132137 6.020967 2.525561 3.093033 0.000000 5.699622 3.434818 3.358507 3.750460 4.452886 4.606679 2.196249 1.106918 3.612800 2.820940 2.179878 3.092552 3.973983 3.269753 3.398742 5.097187 3.711432 3.824886 2.789849 5.392680 6.304534 6.767478 7.502970 7.708857 4.623848 3.099215 2.539819 1.779778 0.000000 8.725877 6.772362 2.059100 4.222775 2.489376 3.781260 4.248860 5.090759 1.104214 3.384681 6.294714 2.177278 4.874651 3.235614 2.911001 6.330211 4.455578 4.222972 7.353202 7.417830 6.868137 8.732634 8.269174 9.112386 7.465393 5.098968 3.951078 5.631038 4.660498 0.000000 8.009140 6.088081 2.108106 4.080385 3.281250 4.235958 3.120417 4.094372 1.104445 2.868597 5.015244 2.174748 4.879939 2.643669 3.463913 6.351664 4.050230 4.625075 6.223835 7.165165 7.197229 8.545951 8.571025 9.173568 6.894464 3.933372 2.469415 4.882398 3.835952 1.784102 0.000000 7.067471 5.289543 5.308930 4.798569 6.416126 6.135241 2.787736 2.180020 5.807691 4.170404 1.109587 5.802547 6.820271 5.717361 6.416322 7.781010 6.248580 6.893932 2.187294 7.686632 9.114912 8.948712 10.189304 10.119849 6.494639 2.538900 3.129634 2.534657 3.094195 6.883523 5.546840 0.000000 5.810260 4.118421 4.972045 5.234683 6.279224 6.375430 2.793794 2.179584 5.011565 4.206463 1.109744 4.761558 5.561941 4.327172 5.549782 6.511001 4.776140 5.905902 2.180652 6.400817 7.878965 7.685422 8.945641 8.863523 5.235129 3.102147 2.575211 3.097427 2.532222 6.106944 4.643534 1.778771 0.000000 5.991743 4.457310 3.936058 5.768577 5.178933 6.107492 4.093511 4.306362 2.761557 4.438810 4.759123 2.180332 3.445842 1.097169 3.436318 4.707907 2.170541 3.910318 5.570042 5.297165 5.707062 6.617653 6.953283 7.346582 5.016547 5.037922 3.288361 5.289972 3.674169 3.454184 2.388882 5.592837 4.094555 0.000000 7.493499 5.453746 2.841243 4.228945 2.893410 3.767699 4.623468 4.632617 2.756890 3.732619 6.011412 2.178963 3.452306 3.434265 1.096402 4.702059 3.915961 2.174913 6.549043 5.861493 5.114492 7.088404 6.476584 7.358415 6.094494 5.620714 4.820324 4.793337 3.866275 2.894370 3.821687 6.799933 6.177873 4.344978 0.000000 3.900399 3.010025 5.761553 7.399854 6.862083 7.734254 5.747468 5.283882 4.724823 6.178275 5.484210 3.443090 2.178459 2.171602 3.914929 2.754899 1.095431 3.433248 5.622596 3.039291 3.866619 4.238543 4.874712 5.025367 2.995955 6.741463 5.188461 6.129123 4.358214 5.337827 4.727928 6.527818 4.905926 2.491715 5.011327 0.000000 5.939251 4.333838 5.076872 6.270697 5.354174 6.059268 6.129128 5.541522 4.723923 5.688217 6.587326 3.441408 2.177886 3.908972 2.171398 2.732767 3.431744 1.095893 6.577707 3.926898 2.916082 4.928508 4.160804 5.033236 4.560787 7.180263 6.266472 5.693757 4.508947 4.999566 5.591299 7.575284 6.731274 5.006117 2.498954 4.340818 0.000000 5.799982 4.139174 6.234321 5.703486 7.161990 6.859772 4.269171 2.824824 6.718227 5.258906 2.195634 6.204091 6.249516 6.120172 6.313391 6.833729 6.144588 6.337710 1.106353 6.509947 8.123275 7.590753 8.996546 8.767347 5.288479 4.442453 4.804744 2.614701 3.148071 7.776726 6.804253 2.550442 3.105803 6.384550 6.700217 6.433211 6.729842 0.000000 4.176934 2.473120 5.944766 6.074232 7.036323 7.074441 4.267721 2.823152 6.035074 5.283774 2.192688 5.236017 4.841130 4.836779 5.426960 5.341254 4.630715 5.244142 1.104525 4.925314 6.705772 6.050851 7.558994 7.281925 3.631979 4.782143 4.454254 3.167739 2.595897 7.090437 6.079921 3.107673 2.536230 5.110644 6.066164 4.769295 5.764397 1.789615 0.000000 5.271020 4.067898 6.944675 6.757116 8.086239 7.959775 4.763051 3.527785 7.148591 6.043143 2.200314 6.606478 6.533012 6.158217 6.995776 7.040528 6.120781 6.963062 1.106139 6.501957 8.428920 7.529548 9.232553 8.838245 5.090951 4.899383 4.930920 3.819260 3.809064 8.247003 6.989475 2.528528 2.528832 6.176340 7.591157 6.118942 7.528383 1.786217 1.792376 0.000000 5.826331 5.130503 7.044127 8.605524 7.426544 8.353646 8.112312 7.563810 6.238715 7.828169 8.344232 4.851852 2.663081 4.741053 4.020310 2.168166 3.788317 2.831265 8.233090 3.434578 1.095290 3.903224 2.172879 3.435456 4.715005 9.208855 7.967873 7.932274 6.464458 6.330882 6.909434 9.416650 8.220282 5.687830 4.599908 4.235110 2.597268 8.588840 7.255399 9.003532 0.000000 2.325987 3.885113 9.611013 10.691257 10.473277 11.071294 9.291127 8.150212 8.956742 9.772008 8.051538 7.467702 4.750868 6.645750 7.111808 3.452371 5.270758 5.846416 7.191004 2.167395 3.901056 1.092908 3.432036 2.177165 2.670286 10.194847 9.119646 8.556681 7.220289 9.572349 9.236966 9.098434 7.864174 7.229313 7.980182 4.828747 5.879931 7.633328 6.111295 7.418769 4.995993 0.000000 6.077456 6.254562 9.465944 10.906276 9.869044 10.722485 10.286685 9.527932 8.677385 10.143984 10.093414 7.237569 4.668687 6.914758 6.432527 3.458649 5.719128 5.123624 9.677880 3.929452 2.173666 3.431983 1.095470 2.181661 5.414162 11.361546 10.146781 9.851452 8.426328 8.813438 9.282941 11.193959 9.967023 7.772649 7.001934 5.801216 4.716363 10.002770 8.607680 10.300359 2.497758 4.344337 0.000000 4.754659 5.800001 10.557442 11.821472 11.192525 11.920190 10.793498 9.788167 9.812150 10.978658 9.990074 8.292600 5.449401 7.667120 7.677579 3.958681 6.284464 6.295915 9.270476 3.453301 3.440334 2.174025 2.183503 1.094806 4.669776 11.794991 10.635266 10.135772 8.749133 10.187995 10.257454 11.078341 9.832936 8.392021 8.412029 6.025176 6.044271 9.629928 8.167792 9.660940 4.343860 2.512236 2.521761 0.000000 0.995042 2.362807 8.489413 9.245121 9.606321 9.996014 7.366200 6.135443 8.028392 8.263416 5.531281 6.787859 4.943061 5.834890 6.870106 4.490109 4.834242 6.042729 4.547973 3.257798 5.695054 3.701211 5.957566 5.108415 1.964102 8.059456 7.177560 6.642042 5.499913 8.917394 8.042522 6.452493 5.281989 6.109981 7.790801 4.304021 6.455547 5.183830 3.624718 4.472943 6.635329 3.247293 7.031788 5.714907 0.000000 C19H20N4O2 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 0 316.2288999999998 AuxInfo=1/0/N:19,11,8,23,24,21,22,7,14,15,17,18,9,12,13,16,20,10,25,4,6,5,3,1,2/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,25.1/rA:45OO1NN2N2N2CCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s7;s3;s3s4s7;s8;s9;;s12;s12;s13;s13s14;s13s15;s11;s16;s16;s20;s21;s22s23;s1s2s20;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s17;s18;s19;s19;s19;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3656369 0.1242018 0.1006449 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= 18145 NPrTT= 93250 LenC2= 15383 LenP2D= 47698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.77D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 275 275 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1103.57722880054 -1103.51397654040 0.063252260140 -1103.82893076878 -0.314954228385 -1103.81264316696 0.016287601821 -1103.98461524099 -0.171972074031 -1104.00399166445 -0.019376423460 -1104.00550953153 -0.001517867076 -1104.00598014025 -0.000470608720 -1104.00602822191 -0.000048081662 -1104.00603165743 -0.000003435521 -1104.00601428969 0.000017367736 -1104.00601314308 0.000001146610 -1104.00601484298 -0.000001699901 -1104.00601483547 0.000000007517 -1104.00601490810 -0.000000072637 -1104.00601491311 -0.000000005008 -1104.00601491342 -0.000000000310 -1104.00601491348 -0.000000000060 -1104.00601491342 0.000000000065 -1104.00601491 19 1.098691082043e+03 -6.716459306915e+03 2.440814529318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564377. 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= 42195 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= 1.79D-14 1.00D-09 XBig12= 5.95D+02 8.67D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.93D+02 3.21D+00. 135 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 7.30D-01 6.86D-02. 135 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 5.43D-04 1.30D-03. 91 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 9.80D-08 2.40D-05. 12 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 9.83D-12 4.32D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 2.05D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 646 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.571 6.863 236.377 -5.474 18.545 161.469 553.144 13.872 450.796 3.948 59.553 327.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5726.300S 2017-10-19T01:24:18.000+02:00 -18.82012 -18.77685 -14.09404 -14.06305 -14.04858 -14.01966 -10.05092 -9.98245 -9.97002 -9.94780 -9.94755 -9.93571 -9.93475 -9.93345 -9.93142 -9.92907 -9.92861 -9.92411 -9.92257 -9.92193 -9.92117 -9.91989 -9.89505 -9.89085 -9.87200 -1.03435 -1.02661 -0.94517 -0.86936 -0.81585 -0.81353 -0.79312 -0.73932 -0.72496 -0.71858 -0.70145 -0.69198 -0.67043 -0.65579 -0.61787 -0.59890 -0.58491 -0.57849 -0.57132 -0.55639 -0.53853 -0.52685 -0.51839 -0.49677 -0.47989 -0.47115 -0.45550 -0.44045 -0.42876 -0.42475 -0.42173 -0.41864 -0.41716 -0.41234 -0.40731 -0.40158 -0.39137 -0.38740 -0.38476 -0.37532 -0.36902 -0.35942 -0.34818 -0.34592 -0.34027 -0.33429 -0.32965 -0.31881 -0.31672 -0.31140 -0.30761 -0.29591 -0.28700 -0.28602 -0.27852 -0.27025 -0.26308 -0.25343 -0.25053 -0.24471 -0.24266 -0.24090 -0.22632 -0.22213 -0.10483 -0.07159 -0.05961 -0.05340 -0.04240 -0.02440 -0.01731 0.02798 0.05898 0.06224 0.07127 0.07939 0.08387 0.08549 0.09351 0.09572 0.11093 0.11491 0.11854 0.12225 0.12347 0.12790 0.12987 0.13484 0.13808 0.14410 0.14870 0.15084 0.15672 0.16187 0.17024 0.17293 0.17878 0.18091 0.18907 0.19184 0.19639 0.19817 0.20171 0.20296 0.20748 0.21236 0.22073 0.22190 0.23899 0.24357 0.24582 0.24972 0.25952 0.26204 0.26463 0.26980 0.27418 0.28283 0.29012 0.29237 0.29661 0.30299 0.30589 0.30735 0.32456 0.32466 0.32820 0.33479 0.33882 0.34130 0.35039 0.35339 0.35692 0.36297 0.36570 0.37014 0.37222 0.37796 0.38507 0.38817 0.39131 0.40464 0.40702 0.40805 0.41416 0.42277 0.42383 0.42994 0.43077 0.43188 0.44016 0.44869 0.45361 0.45880 0.46529 0.47146 0.47382 0.48353 0.49228 0.50144 0.50305 0.50856 0.51325 0.52669 0.52878 0.54665 0.55892 0.56465 0.57896 0.58580 0.59772 0.60223 0.60465 0.61697 0.62577 0.62812 0.63264 0.63607 0.65406 0.66073 0.67690 0.68222 0.69855 0.72846 0.73672 0.73803 0.76133 0.78492 0.79675 0.81018 0.82160 0.82757 0.83786 0.84521 0.87209 0.88070 0.89998 0.90268 0.91123 0.91511 0.93658 0.94139 0.96650 0.97663 0.97890 0.99542 1.00029 1.01224 1.01809 1.03157 1.03888 1.05122 1.06305 1.08530 1.09942 1.10236 1.11313 1.11881 1.13227 1.14322 1.16434 1.18318 1.20083 1.20432 1.21268 1.21964 1.25188 1.29874 1.30628 1.32614 1.33916 1.36357 1.39792 1.43146 1.45076 1.45740 1.47997 1.49269 1.60522 1.75510 22.25252 22.41640 22.43488 22.47773 22.53410 22.55426 22.55484 22.56924 22.57853 22.62434 22.62968 22.64373 22.65682 22.66278 22.67473 22.69482 22.71406 22.76101 22.77505 31.32024 31.44909 31.48347 31.51607 41.44925 41.55281 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 O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.436095 -0.234142 -0.214976 -0.138381 -0.047859 -0.105127 -0.432685 -0.352661 -0.570466 0.235865 -0.333886 0.501341 0.353017 -0.439101 -0.374168 0.272725 -0.368431 -0.397647 -0.724505 0.070858 -0.385685 -0.326321 -0.226408 -0.229622 0.073784 0.235664 0.207126 0.224358 0.229600 0.266342 0.229199 0.191879 0.188003 0.229390 0.259510 0.242639 0.249845 0.208955 0.264296 0.205047 0.257531 0.279244 0.237174 0.239763 0.385010 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 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 -0.051085 -0.234142 -0.214976 -0.138381 -0.047859 -0.105127 0.010105 0.101297 -0.074925 0.235865 0.045996 0.501341 0.353017 -0.209711 -0.114657 0.272725 -0.125792 -0.147802 -0.046206 0.070858 -0.128155 -0.047076 0.010766 0.010141 0.073784 0.00000 2.83991073e+00 5.03738799e-01 1.72197616e+00 3.21571054e+02 6.86344104e+00 2.36376969e+02 -5.47354251e+00 1.85447147e+01 1.61469152e+02 -11.7508 -2.2097 -0.0005 -0.0003 0.0006 3.9279 13.4624 19.7786 33.1258 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 11.5143 18.1169 33.0190 41.2876 54.1635 59.0342 67.9855 85.4169 89.3395 94.1321 114.5294 135.6875 156.2057 189.9025 213.4744 236.2719 241.8659 257.1271 275.8182 287.3950 317.0377 344.2644 375.4832 392.9997 399.8681 405.3578 420.1101 430.3785 510.5885 530.1495 553.2536 590.7661 596.4423 604.5863 631.0396 658.4160 677.7363 682.7519 699.3046 714.9029 731.9927 754.9163 758.4383 763.8761 777.9890 790.3996 791.4976 812.6302 841.8159 852.2084 878.4618 897.2580 900.2604 913.6358 924.1046 959.8207 974.9072 978.5834 991.0288 998.1561 1001.1392 1003.0035 1008.2045 1018.8827 1024.5867 1051.6977 1068.2791 1070.9634 1109.4381 1113.5812 1123.1774 1134.1926 1158.7077 1179.6389 1184.2335 1196.5551 1212.0397 1229.0472 1258.9418 1262.6448 1269.0912 1279.5352 1289.1200 1291.7808 1304.6980 1309.4362 1319.4457 1333.8227 1350.1715 1371.1988 1376.9508 1387.0528 1396.2251 1410.6997 1428.2298 1445.1231 1461.1396 1467.6080 1473.7424 1479.1171 1484.2813 1488.5606 1498.4132 1513.2335 1568.7866 1580.9140 1602.6231 1623.6409 1638.7167 2960.3801 2975.5178 2988.0936 2998.2721 3006.2022 3016.4433 3045.0702 3065.4504 3071.5869 3073.6399 3088.1640 3118.0623 3126.9102 3134.1146 3145.8042 3148.5820 3151.4684 3163.5350 3183.3274 3524.5936 4.9151 4.7461 6.6914 7.6088 4.4998 4.0329 4.9061 2.3500 3.7778 3.4114 2.2991 5.3265 5.7677 7.6452 3.5347 3.9904 3.5028 1.3203 2.9086 4.6138 4.6689 4.5585 4.8000 2.6474 4.9266 2.9592 3.5608 3.8970 4.7042 3.9485 3.3842 1.5226 4.0197 3.5045 6.1419 7.8886 4.5293 6.6017 4.2266 2.9866 1.1748 3.0746 3.7825 4.1371 2.3278 1.5093 2.3124 3.9326 1.7962 1.2921 3.5516 1.4829 1.8692 2.2380 1.8041 1.4159 1.4427 1.3977 5.0656 5.4034 6.4839 1.3600 3.7789 3.4455 2.9626 2.2321 2.4223 1.6946 2.1148 1.7560 1.8735 2.6364 1.7841 1.0666 2.7254 1.1382 2.3573 1.8985 1.3043 1.7673 1.4249 1.3582 2.2120 1.0885 2.4036 1.3235 1.3855 1.7218 1.5385 5.1180 4.6795 3.0019 1.2034 2.8688 2.2300 1.2091 1.1492 1.0698 2.3932 1.0893 1.1050 3.3601 1.0599 2.8927 6.6211 7.0320 6.2219 6.3321 8.6578 1.0586 1.0367 1.0599 1.0607 1.1000 1.0595 1.1010 1.0996 1.1034 1.1034 1.1004 1.0883 1.0880 1.0862 1.0958 1.0917 1.0968 1.0969 1.0969 1.0642 0.0004 0.0009 0.0043 0.0076 0.0078 0.0083 0.0134 0.0101 0.0178 0.0178 0.0178 0.0578 0.0829 0.1624 0.0949 0.1312 0.1207 0.0514 0.1304 0.2245 0.2765 0.3183 0.3987 0.2409 0.4641 0.2865 0.3703 0.4253 0.7226 0.6539 0.6103 0.3131 0.8425 0.7547 1.4410 2.0149 1.2257 1.8131 1.2178 0.8993 0.3709 1.0324 1.2820 1.4223 0.8301 0.5555 0.8535 1.5301 0.7499 0.5529 1.6148 0.7034 0.8926 1.1007 0.9077 0.7685 0.8079 0.7886 2.9313 3.1719 3.8289 0.8061 2.2631 2.1074 1.8324 1.4546 1.6287 1.1451 1.5337 1.2830 1.3925 1.9982 1.4113 0.8745 2.2519 0.9602 2.0403 1.6896 1.2179 1.6601 1.3522 1.3101 2.1659 1.0702 2.4107 1.3370 1.4211 1.8048 1.6525 5.6695 5.2274 3.4028 1.3822 3.3637 2.6801 1.4878 1.4455 1.3576 3.0624 1.4042 1.4344 4.3867 1.4021 3.9027 9.6009 10.3548 9.4154 9.8351 13.6982 5.4661 5.4078 5.5756 5.6180 5.8571 5.6800 6.0152 6.0881 6.1336 6.1415 6.1830 6.2339 6.2674 6.2864 6.3889 6.3767 6.4178 6.4677 6.5488 7.7889 1.2840 0.7056 3.1147 0.6270 0.9845 1.0080 1.9549 0.3044 1.9504 0.7698 0.2121 0.7298 0.5733 0.1744 1.3180 1.2589 0.4513 0.3293 0.1026 2.8937 1.0509 6.2497 3.6510 1.0281 0.9420 1.3096 7.3274 3.8006 4.3415 13.6872 18.3651 70.2172 15.3858 37.6548 1.6240 6.6154 21.8717 5.8823 37.8176 11.9629 9.4875 38.0803 24.2306 9.7668 12.2334 3.7761 25.2830 5.3206 29.3890 6.8265 5.4089 0.5097 7.4679 9.5872 9.1958 1.6739 24.0556 3.0464 164.8135 93.6119 6.5576 2.1260 9.4788 7.3000 2.3149 16.9175 2.7316 4.8484 16.0056 35.4716 18.6704 15.8487 70.6165 0.3182 0.4772 0.9719 1.5131 2.6681 4.5717 4.9120 6.2769 2.2941 6.4893 2.8272 56.9564 9.8457 3.3721 15.6466 0.1410 16.9963 10.6420 23.6525 11.0641 7.7238 3.3724 1.0846 27.0328 0.7523 51.5691 9.3932 7.7405 33.1713 10.4196 2.5209 12.5417 9.8578 7.0935 0.6073 323.9477 36.3512 35.3228 1.8226 42.0669 23.8144 20.4903 4.7318 38.0823 53.4629 5.2562 27.6402 13.4252 7.6028 1.9178 15.0630 13.7122 0.2673 18.1424 9.5700 39.1301 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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