Gaussian 09 GINC-KIMIK2064 CBGUSER 000201476 EM64L-G09RevD.01 3-Nov-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 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,3,4,8,13,14,16,15,17,5,6,7,12,10,11,9,2,1/E:(1,2)(3,4,5,6)(7,8)(11,12,13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3,14.3,19.3,20.3/rA:46ONCCCCCC2CC3C3CC2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s1;s9;s9;s1;s8s12;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21416.inp" -scrdir="/scratch/" chk=000201476.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201476 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 16 14 12 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 1 15.9949146 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 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 1.0078250 0 2 0 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 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 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 R48 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 9 12 5 6 7 4 5 24 25 6 26 27 28 29 30 31 8 32 33 13 10 11 34 14 16 15 17 13 35 36 18 37 19 38 20 39 21 40 22 41 23 42 22 43 23 44 45 46 1.4502 1.4594 1.5024 1.5011 1.5051 1.5397 1.545 1.1017 1.102 1.5451 1.1023 1.1016 1.1119 1.1035 1.1056 1.1111 1.4455 1.1185 1.1202 1.2068 1.5165 1.516 1.1161 1.401 1.4018 1.4029 1.4007 1.4407 1.111 1.1101 1.3984 1.088 1.3971 1.0879 1.3967 1.0919 1.3978 1.093 1.3984 1.0885 1.3992 1.0884 1.3992 1.0886 1.3982 1.0884 1.0882 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 9 5 5 6 4 4 4 5 5 24 3 3 3 6 6 26 2 2 2 3 3 28 2 2 2 4 4 30 2 2 2 8 8 32 1 1 1 10 10 11 9 9 14 9 9 15 1 1 1 13 13 35 10 10 18 11 11 19 10 10 20 11 11 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 6 7 7 5 24 25 24 25 25 6 26 27 26 27 27 3 28 29 28 29 29 4 30 31 30 31 31 8 32 33 32 33 33 10 11 34 11 34 34 14 16 16 15 17 17 13 35 36 35 36 36 18 37 37 19 38 38 20 39 39 21 40 40 22 41 41 23 42 42 22 43 43 23 44 44 20 45 45 21 46 46 113.5239 104.9596 111.0346 112.3911 105.7649 111.4757 111.0423 111.06 111.1866 106.4002 105.8773 111.0681 111.5245 111.0478 111.0393 106.3703 108.2851 106.1055 112.4776 110.6827 112.3379 106.7804 108.2817 112.1854 106.3072 112.2795 110.8715 106.7653 110.4211 113.1635 107.4091 109.6047 109.2269 106.8708 110.53 104.9738 108.04 111.0469 111.5536 110.456 120.1192 119.9102 119.9685 119.067 120.8935 120.0395 105.1786 108.5295 108.9048 112.107 111.8172 110.098 119.8394 120.44 119.7204 119.7962 120.2919 119.9098 120.0017 119.1382 120.8598 119.8815 119.444 120.6726 120.1805 119.846 119.9736 120.206 119.8363 119.9576 120.0579 119.9192 120.0226 120.1631 119.8001 120.0367 119.9517 120.0343 120.0139 119.9132 120.0097 120.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 A85 A86 7 8 7 8 8 13 8 13 13 12 13 12 30 40 30 40 -1 -1 -2 -2 180.4233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3306 179.5321 180.1491 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 12 12 12 9 9 9 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 5 5 5 24 24 24 25 25 25 4 4 4 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 2 32 32 32 33 33 33 1 1 11 11 34 34 1 1 10 10 34 34 9 9 16 16 9 9 14 14 9 9 17 17 9 9 15 15 10 10 37 37 11 11 38 38 10 10 39 39 11 11 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 10 11 34 13 35 36 3 28 29 3 28 29 4 30 31 4 30 31 8 32 33 8 32 33 6 26 27 6 26 27 6 26 27 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 1 35 36 1 35 36 1 35 36 14 16 14 16 14 16 15 17 15 17 15 17 18 37 18 37 20 39 20 39 19 38 19 38 21 40 21 40 22 41 22 41 23 42 23 42 22 43 22 43 23 44 23 44 20 45 20 45 21 46 21 46 18 45 18 45 19 46 19 46 70.5339 -169.6561 -51.7784 176.3405 -63.5147 56.3441 25.6943 -93.1597 150.4379 -95.9868 145.1592 28.7568 -25.5355 -150.0019 93.6468 95.2549 -29.2115 -145.5628 -177.3574 59.3635 -58.3446 65.4133 -57.8658 -175.5739 0.2249 120.8693 -120.6662 121.0431 -118.3126 0.1519 -120.5037 0.1407 118.6051 -16.0658 99.8488 -140.8924 -137.1537 -21.2391 98.0197 104.5689 -139.5165 -20.2577 15.6993 140.1096 -100.5607 -104.9583 19.452 138.7817 136.9045 -98.6853 20.6444 -107.6997 134.7089 10.3485 17.7714 -99.8201 135.8195 134.4649 16.8734 -107.487 -142.5843 37.9417 101.3295 -78.1446 -22.3549 158.171 167.0769 -12.9154 -73.458 106.5497 50.8513 -129.141 -179.4593 0.3639 0.0145 179.8377 179.6169 -0.5843 0.142 179.9409 -179.9291 0.5943 0.0633 -179.4134 179.7925 0.2794 -0.1997 -179.7128 -0.128 179.8526 -179.9525 0.0281 0.0865 -179.856 179.5652 -0.3773 -0.1854 -179.9934 -179.9807 0.2113 0.187 -179.8572 179.694 -0.3503 0.085 -179.9975 -179.8956 0.0219 -0.0995 179.9465 179.8429 -0.1111 0.0721 -179.8454 179.8799 -0.0376 -0.0377 179.9163 -179.9934 -0.0394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 276 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 13850 LenP2D= 42587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.82D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00084 0.00229 0.00279 0.00502 0.00623 0.00914 0.01114 0.01453 0.01538 0.02010 0.02034 0.02091 0.02097 0.02099 0.02103 0.02105 0.02106 0.02108 0.02110 0.02113 0.02114 0.02117 0.02118 0.02120 0.02135 0.02227 0.02294 0.03029 0.03182 0.03697 0.03888 0.04089 0.04326 0.04806 0.04985 0.05310 0.05436 0.05668 0.05736 0.05972 0.06036 0.06147 0.06765 0.06871 0.06943 0.08073 0.08463 0.08600 0.08686 0.08920 0.09589 0.09835 0.11157 0.11498 0.11843 0.13802 0.14203 0.14965 0.15950 0.15985 0.15996 0.16000 0.16001 0.16002 0.16005 0.16009 0.16017 0.16041 0.17795 0.18703 0.20822 0.21076 0.21989 0.21994 0.22012 0.22067 0.22467 0.23293 0.23497 0.23700 0.24936 0.25328 0.26587 0.27750 0.28063 0.28490 0.30450 0.30925 0.31115 0.31538 0.31664 0.31925 0.31988 0.32428 0.32495 0.32583 0.32621 0.33074 0.33284 0.33433 0.33457 0.33495 0.33504 0.33988 0.34590 0.34971 0.34992 0.34993 0.35002 0.35013 0.35021 0.35062 0.35067 0.36009 0.37360 0.38735 0.39240 0.40682 0.41709 0.41733 0.41776 0.43153 0.45239 0.45503 0.45643 0.45701 0.45809 0.46044 0.46207 0.46920 1.00419 RFO step: Lambda=-5.56987074D-08. 1 2 3 0.00141430 0.00000184 0.00000000 0.00000072 0.00000024 0.00000024 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 R48 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 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.79972 2.79796 2.82413 2.82400 2.83058 2.95766 2.96293 2.08630 2.08814 2.97141 2.08694 2.08647 2.09093 2.08590 2.08320 2.09003 2.78210 2.11621 2.09234 2.33055 2.89021 2.89604 2.11021 2.67415 2.68068 2.67967 2.67580 2.76541 2.09859 2.10418 2.67371 2.07478 2.66831 2.07209 2.66543 2.07086 2.67180 2.06572 2.66999 2.07076 2.67310 2.07114 2.67749 2.07094 2.67118 2.07142 2.07086 2.07107 1.95583 1.79880 1.94781 1.97472 1.81572 1.96118 1.93454 1.94626 1.93382 1.87343 1.82353 1.93892 1.95221 1.94131 1.93669 1.87252 1.86057 1.88329 1.93572 1.91576 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0.00005 0.00003 -0.00015 -0.00018 -0.00022 0.00006 0.00003 -0.00001 0.00015 0.00028 0.00026 0.00000 0.00013 0.00011 0.00007 0.00014 0.00013 0.00012 0.00019 0.00018 0.00014 0.00022 0.00021 -0.00015 -0.00016 -0.00020 -0.00016 -0.00017 -0.00021 -0.00023 -0.00025 -0.00028 0.00003 0.00008 0.00000 0.00002 0.00008 0.00000 -0.00006 -0.00001 -0.00009 -0.00006 -0.00021 -0.00018 -0.00028 -0.00043 -0.00040 -0.00022 -0.00037 -0.00034 -0.00007 -0.00001 -0.00009 -0.00003 -0.00025 -0.00019 0.00141 0.00156 0.00129 0.00144 0.00144 0.00159 0.00001 -0.00003 -0.00005 -0.00009 -0.00003 -0.00012 0.00003 -0.00006 0.00025 0.00018 0.00010 0.00003 -0.00020 -0.00035 -0.00006 -0.00020 0.00004 0.00000 0.00009 0.00005 -0.00009 -0.00006 -0.00002 0.00001 -0.00001 0.00001 0.00008 0.00010 0.00000 -0.00002 0.00014 0.00012 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00003 0.00016 -0.00008 -0.00014 -0.00010 -0.00002 0.00012 -0.00001 0.00000 0.00000 -0.00012 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00000 0.00003 0.00001 -0.00004 0.00000 -0.00007 -0.00009 0.00000 0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00012 -0.00001 0.00009 -0.00004 -0.00005 -0.00015 0.00002 0.00009 0.00003 0.00006 -0.00005 0.00001 -0.00015 0.00009 0.00006 0.00003 -0.00011 0.00014 -0.00001 0.00010 -0.00007 -0.00004 -0.00011 -0.00005 0.00015 0.00002 0.00006 -0.00006 -0.00004 -0.00005 0.00009 -0.00016 0.00014 0.00004 -0.00032 0.00008 0.00008 0.00018 -0.00003 0.00001 -0.00003 0.00007 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00009 -0.00003 -0.00001 -0.00007 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00008 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00007 0.00006 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00004 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0.00000 0.00000 -0.00003 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00003 2.79988 2.79788 2.82399 2.82390 2.83056 2.95778 2.96293 2.08631 2.08814 2.97129 2.08693 2.08648 2.09093 2.08592 2.08323 2.09003 2.78213 2.11622 2.09230 2.33055 2.89014 2.89595 2.11021 2.67419 2.68063 2.67967 2.67577 2.76541 2.09860 2.10420 2.67365 2.07479 2.66830 2.07209 2.66545 2.07086 2.67179 2.06572 2.67002 2.07076 2.67309 2.07113 2.67743 2.07094 2.67116 2.07142 2.07085 2.07107 1.95571 1.79879 1.94790 1.97469 1.81567 1.96103 1.93456 1.94635 1.93385 1.87349 1.82348 1.93892 1.95206 1.94141 1.93675 1.87256 1.86046 1.88343 1.93571 1.91587 1.98427 1.88196 1.86683 1.92446 1.88559 1.98340 1.91901 1.88260 1.97406 1.97335 1.87083 1.88022 1.90203 1.85905 1.94744 1.86378 1.88866 1.98537 1.88344 1.89256 2.10675 2.09673 2.07960 2.08916 2.11307 2.08009 1.91183 1.91632 1.90785 1.92635 1.92044 1.88078 2.10543 2.08669 2.09106 2.10349 2.08911 2.09053 2.10086 2.07728 2.10504 2.09849 2.07288 2.11177 2.09281 2.09440 2.09597 2.09722 2.09015 2.09580 2.09791 2.09263 2.09263 2.10199 2.08779 2.09341 2.08972 2.09690 2.09656 2.08506 2.09825 2.09988 3.15063 3.17575 3.17176 3.12773 1.12195 -2.98179 -0.94760 3.04137 -1.12378 0.93593 0.67233 -1.38469 2.84075 -1.45216 2.77401 0.71627 -0.63284 -2.79741 1.43233 1.47343 -0.69113 -2.74457 -3.12339 1.01678 -1.02656 1.14046 -1.00256 -3.04590 0.05753 2.15252 -2.03880 2.16535 -2.02284 0.06903 -2.02171 0.07328 2.16515 -0.44941 1.58611 -2.58760 -2.56706 -0.53154 1.57794 1.63031 -2.61736 -0.50788 0.35132 2.47926 -1.69194 -1.74200 0.38594 2.49792 2.45788 -1.69737 0.41461 -1.74977 2.41907 0.35560 0.44820 -1.66614 2.55358 2.45161 0.33727 -1.72620 -2.09797 1.02758 2.07530 -1.08234 -0.02530 3.10025 -2.92084 0.26590 -0.76470 2.42203 1.33075 -1.76570 3.13447 -0.00860 0.00876 -3.13430 -3.12884 0.00760 -0.00305 3.13339 -3.09283 0.06046 0.00448 -3.12542 3.09920 -0.05254 0.00252 3.13396 -0.00752 3.13824 3.13555 -0.00188 -0.00610 3.14099 3.12379 -0.01231 -0.00390 3.14007 -3.14026 0.00371 -0.00796 3.13571 -3.13916 0.00451 0.00048 -3.13930 3.13790 -0.00188 0.00068 -3.13786 3.13675 -0.00179 0.00519 -3.13821 -3.13878 0.00100 0.00632 -3.13833 -3.13735 0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000010 0.006520 0.001415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.373503e-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 R47 R48 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 9 12 5 6 7 4 5 24 25 6 26 27 28 29 30 31 8 32 33 13 10 11 34 14 16 15 17 13 35 36 18 37 19 38 20 39 21 40 22 41 23 42 22 43 23 44 45 46 1.4816 1.4806 1.4945 1.4944 1.4979 1.5651 1.5679 1.104 1.105 1.5724 1.1044 1.1041 1.1065 1.1038 1.1024 1.106 1.4722 1.1198 1.1072 1.2333 1.5294 1.5325 1.1167 1.4151 1.4186 1.418 1.416 1.4634 1.1105 1.1135 1.4149 1.0979 1.412 1.0965 1.4105 1.0958 1.4139 1.0931 1.4129 1.0958 1.4145 1.096 1.4169 1.0959 1.4135 1.0961 1.0959 1.096 -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 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 A80 A81 A82 9 5 5 6 4 4 4 5 5 24 3 3 3 6 6 26 2 2 2 3 3 28 2 2 2 4 4 30 2 2 2 8 8 32 1 1 1 10 10 11 9 9 14 9 9 15 1 1 1 13 13 35 10 10 18 11 11 19 10 10 20 11 11 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 6 7 7 5 24 25 24 25 25 6 26 27 26 27 27 3 28 29 28 29 29 4 30 31 30 31 31 8 32 33 32 33 33 10 11 34 11 34 34 14 16 16 15 17 17 13 35 36 35 36 36 18 37 37 19 38 38 20 39 39 21 40 40 22 41 41 23 42 42 22 43 43 23 44 44 20 45 45 21 46 46 112.0609 103.0637 111.6012 113.1434 104.0331 112.3675 110.8409 111.5126 110.8 107.3397 104.4804 111.0917 111.8533 111.2291 110.964 107.2878 106.6027 107.9045 110.9087 109.7651 113.6948 107.831 106.9678 110.2665 108.0279 113.6391 109.9476 107.8683 113.1079 113.0677 107.1852 107.7381 108.9705 106.513 111.5979 106.7823 108.2075 113.7427 107.9149 108.4351 120.7097 120.1299 119.1541 119.6984 121.0698 119.1818 109.5395 109.7919 109.3131 110.372 110.0376 107.7594 120.6313 119.5587 119.8099 120.5203 119.6977 119.7785 120.3694 119.0157 120.6143 120.2335 118.768 120.9959 119.9085 120.0012 120.0898 120.1622 119.7556 120.0814 120.2005 119.9034 119.896 120.4349 119.6223 119.9427 119.734 120.1439 120.122 119.4652 120.2211 120.3134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 7 8 7 8 13 8 13 12 13 30 40 30 -1 -1 -2 180.5353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.9487 181.7197 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 12 12 12 9 9 9 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 5 5 5 24 24 24 25 25 25 4 4 4 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 2 32 32 32 33 33 33 1 1 11 11 34 34 1 1 10 10 34 34 9 9 16 16 9 9 14 14 9 9 17 17 9 9 15 15 10 10 37 37 11 11 38 38 10 10 39 39 11 11 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 10 11 34 13 35 36 3 28 29 3 28 29 4 30 31 4 30 31 8 32 33 8 32 33 6 26 27 6 26 27 6 26 27 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 1 35 36 1 35 36 1 35 36 14 16 14 16 14 16 15 17 15 17 15 17 18 37 18 37 20 39 20 39 19 38 19 38 21 40 21 40 22 41 22 41 23 42 23 42 22 43 22 43 23 44 23 44 20 45 20 45 21 46 21 46 18 45 18 45 19 46 19 64.2019 -170.9301 -54.3847 174.2037 -64.4447 53.5646 38.5008 -79.3498 162.7517 -83.2233 158.9261 41.0276 -36.2317 -160.2565 82.089 84.4443 -39.5805 -157.2351 -178.9648 58.2324 -58.8377 65.3372 -57.4656 -174.5356 3.3057 123.3348 -116.8069 124.0756 -115.8953 3.963 -115.825 4.2041 124.0624 -25.7443 90.873 -148.2609 -147.0861 -30.4687 90.3973 93.4143 -149.9683 -29.1022 20.1079 142.0372 -96.9541 -99.829 22.1003 143.109 140.8146 -97.256 23.7527 -100.0821 138.7946 20.5633 25.8751 -95.2482 146.5205 140.65 19.5266 -98.7047 -120.1446 58.9311 118.9658 -61.9586 -1.3835 177.6921 -167.3407 15.2542 -43.7906 138.8043 76.2653 -101.1398 179.5877 -0.4927 0.5031 -179.5772 -179.2651 0.4475 -0.1751 179.5375 -177.2049 3.4721 0.2493 -179.0736 177.5704 -3.0128 0.1522 179.569 -0.4316 179.8058 179.6489 -0.1137 -0.3465 179.9704 178.9759 -0.7071 -0.2235 179.9127 -179.9314 0.2048 -0.4598 179.6592 -179.8635 0.2555 0.0281 -179.8702 179.7905 -0.1079 0.0396 -179.7841 179.7216 -0.1021 0.2974 -179.8042 -179.8388 0.0596 0.3621 -179.8143 -179.7573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:22,23,18,20,19,21,3,4,8,13,14,16,15,17,5,6,7,12,10,11,9,2,1/E:(1,2)(3,4,5,6)(7,8)(11,12,13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3,14.3,19.3,20.3/rA:46ONCCCCCC2CC3C3CC2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s1;s9;s9;s1;s8s12;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.491805 0.000000 7.323068 2.469939 0.000000 6.417313 2.468979 1.539737 0.000000 6.903194 1.502368 1.544990 2.459761 0.000000 5.326168 1.501146 2.461658 1.545081 2.382204 0.000000 4.686705 1.505058 3.307959 3.318437 2.479014 2.497979 0.000000 3.335038 2.423412 4.524058 4.134648 3.753978 2.976545 1.445519 0.000000 1.450164 6.866755 8.709705 7.720655 8.305132 6.618064 6.121810 4.742645 0.000000 2.438296 7.726733 9.676798 8.842314 9.136088 7.714464 6.796115 5.410177 1.516512 0.000000 2.353117 7.547205 9.071607 7.956207 8.914617 7.074137 6.820067 5.573169 1.515966 2.499848 0.000000 1.459371 4.831221 6.986561 6.258588 6.285336 4.956465 4.092933 2.647432 2.433542 3.019508 3.697046 0.000000 2.303534 3.476365 5.626228 5.043021 4.891340 3.778896 2.652290 1.206809 3.636655 4.285849 4.630334 1.440670 0.000000 3.656432 8.793100 10.860141 10.015709 10.235466 8.800423 7.942331 6.522172 2.528785 1.400966 3.432680 3.966732 5.347510 0.000000 3.664840 8.837600 10.338201 9.147727 10.219728 8.277000 8.184250 6.921457 2.516487 3.168271 1.402886 4.888854 5.939503 3.609330 0.000000 2.852811 7.734681 9.586354 8.907148 9.039663 7.888226 6.592813 5.327127 2.526818 1.401774 3.223194 3.398883 4.359094 2.426859 4.059527 0.000000 2.633623 7.155686 8.371222 7.259229 8.401714 6.606852 6.380632 5.327362 2.537818 3.484841 1.400677 4.089013 4.624607 4.635687 2.428440 3.752029 0.000000 4.789791 9.745551 11.848850 11.112635 11.145150 9.899814 8.784981 7.406210 3.813248 2.422336 4.627789 4.974590 6.277190 1.398373 4.735502 2.796976 5.719675 0.000000 4.760328 9.661702 10.912600 9.660035 10.971386 8.969523 9.028635 7.871475 3.803670 4.436726 2.422350 6.091706 6.997551 4.894318 1.397080 5.119860 2.798293 5.891776 0.000000 4.208656 8.801819 10.693563 10.124809 10.057751 9.097871 7.587014 6.378854 3.811790 2.423578 4.475601 4.533745 5.459282 2.799983 5.087619 1.396708 5.032233 2.422216 6.081710 0.000000 4.023629 8.155843 9.076012 7.899529 9.306113 7.459933 7.437862 6.518593 3.818666 4.669055 2.422061 5.473041 5.926070 5.692962 2.799333 4.882540 1.397750 6.708098 2.421549 6.038015 0.000000 5.012819 9.750680 11.774303 11.163381 11.065229 10.034573 8.627955 7.344877 4.314953 2.798470 5.055226 5.212223 6.326349 2.424270 5.372653 2.422052 5.886732 1.398394 6.422281 1.399221 6.859200 0.000000 4.905388 9.359139 10.337852 9.094399 10.559074 8.605455 8.702051 7.699879 4.313989 5.058345 2.798145 6.337439 6.994128 5.802133 2.424129 5.469844 2.423373 6.783958 1.399164 6.504130 1.398224 7.096817 0.000000 8.335126 3.325891 1.101721 2.196970 2.196384 3.229250 4.336533 5.544632 9.698785 10.706345 10.047643 7.969987 6.629141 11.864529 11.280767 10.659452 9.352591 12.875984 11.827907 11.774747 10.010410 12.836093 11.243435 0.000000 7.525538 3.107836 1.102029 2.191753 2.198214 3.221651 3.494140 4.783490 8.936063 9.828842 9.214831 7.302265 5.919247 11.078840 10.511783 9.595041 8.393918 12.009244 11.021003 10.656472 9.029173 11.818228 10.344923 1.764614 0.000000 6.149462 3.108734 2.192305 1.102330 3.223040 2.196769 3.511677 4.218775 7.434856 8.558238 7.495357 6.225147 5.063683 9.802586 8.683268 8.548940 6.645381 10.893777 9.081146 9.781487 7.162607 10.885904 8.393352 2.929522 2.331693 0.000000 7.105557 3.323314 2.197515 1.101632 3.225271 2.196136 4.347742 5.058723 8.323332 9.541932 8.484848 6.985909 5.868949 10.670935 9.585534 9.719066 7.808507 11.831871 10.030593 10.980728 8.352674 11.974088 9.464816 2.347274 2.931080 1.764440 0.000000 7.579378 2.102443 2.199279 3.058784 1.111908 2.871914 3.332454 4.454266 8.933625 9.782200 9.622267 6.833455 5.505945 10.797267 10.888309 9.780246 9.209799 11.719134 11.686950 10.788510 10.145558 11.716176 11.349732 2.364563 3.036575 4.008959 3.531351 0.000000 7.236582 2.177748 2.213764 3.355950 1.103526 3.325654 2.564234 3.963098 8.666809 9.347372 9.323470 6.577057 5.149176 10.461956 10.674382 9.098161 8.789180 11.262353 11.450295 10.008244 9.721955 11.055615 11.020147 2.821837 2.389997 3.918718 4.201754 1.778370 0.000000 4.346441 2.174704 3.354973 2.214736 3.323923 1.105645 2.589885 2.569936 5.605840 6.766606 5.988291 4.163032 3.124677 7.876849 7.183056 6.993332 5.521305 9.018944 7.864181 8.258032 6.386064 9.189124 7.514332 4.204485 3.911168 2.385483 2.826669 3.915212 4.128166 0.000000 5.789832 2.103513 3.068358 2.201183 2.878388 1.111139 3.349161 3.652906 6.969885 8.121479 7.489622 5.306389 4.283040 9.092545 8.602107 8.452451 7.170511 10.236759 9.332279 9.671414 8.034717 10.499657 9.077457 3.545792 4.014577 3.033818 2.365624 2.951482 3.920194 1.779276 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AuxInfo=1/0/N:22,23,18,20,19,21,3,4,8,13,14,16,15,17,5,6,7,12,10,11,9,2,1/E:(1,2)(3,4,5,6)(7,8)(11,12,13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3,14.3,19.3,20.3/rA:46ONCCCCCC2CC3C3CC2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s1;s9;s9;s1;s8s12;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.697671 0.000000 7.376548 2.455781 0.000000 6.462634 2.465191 1.565126 0.000000 7.098145 1.494467 1.567917 2.469430 0.000000 5.544665 1.494396 2.480486 1.572403 2.340143 0.000000 4.886712 1.497879 3.150072 3.196807 2.474929 2.497281 0.000000 3.500707 2.478310 4.426887 4.054640 3.797618 3.043133 1.472224 0.000000 1.481550 7.075081 8.812670 7.830798 8.508796 6.866127 6.326123 4.903772 0.000000 2.490440 7.907491 9.733307 8.917673 9.314761 7.935889 6.979924 5.545711 1.529432 0.000000 2.419662 7.870557 9.311735 8.185308 9.246844 7.427833 7.164422 5.850449 1.532521 2.564219 0.000000 1.480616 4.966479 6.977823 6.267591 6.402704 5.126559 4.168266 2.696231 2.456627 2.994995 3.763422 0.000000 2.404803 3.581675 5.571900 4.999958 4.978909 3.900334 2.705193 1.233275 3.733428 4.352614 4.807447 1.463390 0.000000 3.589830 8.613004 10.632282 9.860154 10.047848 8.732498 7.767335 6.311799 2.559734 1.415100 3.651470 3.667243 5.096804 0.000000 3.745573 9.277010 10.722573 9.575133 10.661806 8.823631 8.562853 7.227055 2.551998 3.019084 1.418019 4.984222 6.143734 3.803986 0.000000 3.070004 8.277433 9.916050 9.211529 9.587970 8.398669 7.156491 5.828337 2.555301 1.418557 3.166408 3.654710 4.760738 2.443493 3.535646 0.000000 2.721263 7.439611 8.570286 7.352355 8.722113 6.805646 6.813427 5.672512 2.567760 3.778264 1.415970 4.168477 4.839835 4.972104 2.444126 4.154169 0.000000 4.772462 9.582012 11.615348 10.962000 10.968990 9.849687 8.630090 7.222605 3.862919 2.458580 4.844383 4.725131 6.062175 1.414865 4.808950 2.827156 6.168276 0.000000 4.866426 10.167993 11.394567 10.164787 11.498150 9.567678 9.499168 8.247396 3.855347 4.390410 2.457278 6.212465 7.248489 5.183972 1.412009 4.706479 2.825575 6.100935 0.000000 4.386881 9.272580 10.954305 10.373682 10.540180 9.546483 8.075148 6.794783 3.854395 2.454572 4.486009 4.707048 5.773376 2.821104 4.598302 1.410485 5.525224 2.447356 5.700268 0.000000 4.129505 8.526959 9.399034 8.107521 9.728624 7.748888 7.959012 6.926464 3.865055 4.941022 2.453579 5.579703 6.182725 6.091907 2.819332 5.182708 1.413856 7.218994 2.442555 6.466419 0.000000 5.096753 9.886688 11.765603 11.198314 11.199165 10.222321 8.771639 7.440064 4.369775 2.840394 5.185284 5.167291 6.359965 2.447785 5.146361 2.451028 6.401478 1.412898 6.328986 1.416864 7.382176 0.000000 5.025420 9.838306 10.797290 9.507706 11.080398 9.093883 9.237245 8.122368 4.374533 5.195809 2.842889 6.466851 7.270551 6.187096 2.449864 5.422006 2.453934 7.198061 1.414542 6.550281 1.413528 7.358976 0.000000 8.427334 3.366720 1.104024 2.232400 2.224137 3.280084 4.214608 5.501034 9.847464 10.806333 10.306544 8.036305 6.640704 11.695668 11.710813 11.008941 9.513578 12.695413 12.336779 12.056599 10.276191 12.864746 11.682608 0.000000 7.396823 2.998947 1.104996 2.213872 2.215820 3.206769 3.178772 4.495685 8.864961 9.691390 9.326282 7.069888 5.652036 10.663701 10.726802 9.715016 8.568037 11.574710 11.377877 10.697527 9.370877 11.591694 10.765152 1.779624 0.000000 6.039436 3.066841 2.216587 1.104363 3.253691 2.224778 3.318725 4.008498 7.411111 8.494987 7.624469 6.058335 4.855433 9.550867 8.996186 8.674491 6.695446 10.643359 9.506143 9.855692 7.367725 10.783204 8.779633 2.949582 2.356890 0.000000 7.181553 3.341799 2.226023 1.104113 3.212809 2.221218 4.253616 5.026385 8.475215 9.662301 8.721924 7.067453 5.886490 10.595851 10.076066 10.030063 7.807066 11.759911 10.572300 11.244417 8.440688 12.059270 9.832281 2.397291 2.985867 1.778592 0.000000 7.792397 2.115289 2.203631 2.971178 1.106474 2.716719 3.387916 4.564364 9.145890 9.998451 9.911575 7.031684 5.671339 10.643742 11.315425 10.384482 9.406745 11.595363 12.159306 11.349012 10.409276 11.926744 11.751299 2.409091 3.076292 3.949681 3.400966 0.000000 7.472400 2.151571 2.251171 3.413891 1.103812 3.317420 2.605550 4.018879 8.897763 9.548243 9.722192 6.677069 5.233566 10.250003 11.130137 9.714903 9.278848 11.055279 12.024195 10.551642 10.335629 11.197561 11.668125 2.815982 2.458214 4.028308 4.222602 1.786242 0.000000 4.544494 2.142369 3.393711 2.253396 3.305260 1.102384 2.616669 2.612510 5.830545 6.969287 6.343343 4.272281 3.193955 7.804506 7.733070 7.478706 5.727140 8.973508 8.473864 8.683388 6.696615 9.370593 8.024185 4.263405 3.923249 2.445829 2.855065 3.767842 4.165865 0.000000 6.177894 2.116474 3.039651 2.209588 2.744504 1.105995 3.399569 3.852365 7.391555 8.516425 7.969659 5.696417 4.592037 9.203846 9.328618 9.117379 7.383973 10.362218 10.068409 10.277485 8.302825 10.857215 9.612336 3.558627 3.969764 3.061558 2.383180 2.663650 3.790683 1.785124 0.000000 5.059683 2.193668 2.886225 2.947880 2.769332 2.792409 1.119850 2.103829 6.539510 7.214214 7.190872 4.627823 3.216177 8.156639 8.587617 7.225016 6.681089 9.011946 9.411700 8.168541 7.711537 9.018662 9.028239 3.976929 2.586194 2.756104 4.049602 3.827002 2.881523 2.881848 3.846997 0.000000 5.536858 2.109408 3.625108 4.054832 2.677698 3.423526 1.107218 2.110258 6.934028 7.390545 7.895044 4.640551 3.239794 8.077870 9.261821 7.485723 7.667007 8.796914 10.269762 8.246803 8.858664 8.876086 10.094989 4.600744 3.540606 4.248483 5.104884 3.544957 2.348530 3.671738 4.201757 1.784614 0.000000 2.115615 7.143523 9.026660 7.997535 8.621051 6.887881 6.586512 5.150704 1.116675 2.153329 2.162853 2.647379 3.970363 2.600318 2.952718 3.452756 3.152027 4.013373 4.234757 4.607443 4.377493 4.833791 4.818797 10.025257 9.209188 7.707165 8.568242 9.139682 9.072023 5.859084 7.256258 6.948455 7.205532 0.000000 2.130495 5.623189 7.661355 7.109753 6.995310 5.996164 4.660528 3.247957 2.749987 2.670434 4.169246 1.110528 2.122792 3.173418 5.223450 3.145379 4.796843 3.978962 6.531001 3.947627 6.194521 4.313066 6.948907 8.738457 7.662045 6.889632 7.978111 7.659646 7.113078 5.227232 6.601221 5.120262 4.906534 3.054374 0.000000 2.126635 5.179263 7.343033 6.562994 6.661510 5.257176 4.665096 3.242042 2.657319 3.309535 4.009663 1.113482 2.120843 3.645434 5.133067 4.290016 4.516964 4.801848 6.386118 5.300967 5.904186 5.521558 6.717394 8.349011 7.588478 6.493922 7.261401 7.136042 7.018984 4.406836 5.621437 5.284462 5.149964 2.357647 1.796514 0.000000 3.834646 8.592489 10.703882 9.870563 10.061812 8.643848 7.916854 6.452155 2.761361 2.177351 3.874199 3.786448 5.232654 1.097928 4.025670 3.438577 5.175029 2.179857 5.388244 3.919021 6.293905 3.441519 6.389527 11.733662 10.847430 9.652701 10.536151 10.558056 10.336245 7.715694 8.989907 8.408437 8.271137 2.331419 3.492854 3.435525 0.000000 4.142905 9.779087 11.388018 10.302731 11.200310 9.443246 9.029436 7.629779 2.747600 2.729148 2.180306 5.169474 6.471959 3.157096 1.096504 3.339427 3.438242 4.015786 2.175772 4.160901 3.915740 4.451725 3.441469 12.400892 11.400928 9.779352 10.848940 11.836493 11.613084 8.366595 9.924011 9.143424 9.640526 3.001063 5.222837 5.234592 3.382583 0.000000 2.912380 7.977172 9.395971 8.677578 9.222970 8.025634 6.810520 5.577998 2.742160 2.172840 3.010506 3.755327 4.627544 3.432343 3.556054 1.095850 3.665099 3.922962 4.536041 2.182808 4.616235 3.447895 4.996371 10.479519 9.121123 8.041119 9.492430 10.081437 9.366962 7.109735 8.822714 6.719353 7.207861 3.810968 3.440058 4.561309 4.337746 3.673819 0.000000 2.306219 6.402143 7.477491 6.268994 7.654572 5.752475 5.803190 4.743990 2.756481 4.062263 2.165582 3.652931 4.043073 5.293219 3.429073 4.417792 1.093131 6.515833 3.918617 5.820743 2.187635 6.739203 3.449455 8.422501 7.483327 5.614547 6.754386 8.352143 8.226553 4.688322 6.377753 5.644458 6.700313 3.323291 4.421947 4.085886 5.481278 4.333434 3.853277 0.000000 5.676940 10.251618 12.383210 11.751485 11.643401 10.560508 9.367865 7.967727 4.738626 3.449203 5.740953 5.484252 6.817529 2.180159 5.615133 3.922952 7.098030 1.095801 6.881035 3.442080 8.135029 2.179339 8.048680 13.450206 12.392467 11.501048 12.535653 12.206828 11.715848 9.711075 11.000511 9.834946 9.482906 4.690699 4.734382 5.397119 2.508596 4.726911 5.018745 7.457850 0.000000 5.853302 11.237974 12.490045 11.257731 12.579901 10.647578 10.558889 9.283327 4.725910 5.045798 3.447253 7.146684 8.251611 5.651367 2.175108 5.319041 3.921557 6.412033 1.095998 6.122235 3.437976 6.626438 2.180892 13.432242 12.469458 10.599021 11.653491 13.234357 13.096889 9.551217 11.128163 10.483168 11.305984 5.029525 7.383097 7.275695 5.842753 2.500559 5.253650 5.014567 7.097447 0.000000 5.097985 9.736586 11.266068 10.764983 10.920668 10.057619 8.446605 7.271892 4.729338 3.446187 5.201071 5.459721 6.359957 3.916995 5.294827 2.175242 6.088290 3.440223 6.243265 1.095895 6.923107 2.180903 7.000027 12.365781 10.906201 10.181945 11.669296 11.791940 10.862790 9.234616 10.862338 8.428688 8.562758 5.579722 4.690127 6.174513 5.014908 4.946606 2.514911 6.358850 4.347815 6.629096 0.000000 4.741255 8.469091 9.065709 7.737094 9.562580 7.572725 7.979337 7.108975 4.741311 5.883770 3.443496 6.149621 6.529886 7.083346 3.915465 6.057174 2.175453 8.224113 3.437344 7.354519 1.096148 8.344347 2.178613 9.875868 9.022732 6.938716 7.981254 10.241869 10.216411 6.577662 8.132463 7.623452 8.934474 5.243656 6.849382 6.512752 7.278875 5.011853 5.377908 2.518651 9.159921 4.346322 7.739095 0.000000 6.157961 10.754567 12.633609 12.141732 12.027586 11.173070 9.599630 8.316687 5.465621 3.936244 6.247519 6.153206 7.284687 3.442170 6.123051 3.443570 7.455641 2.179961 7.236941 2.183298 8.390632 1.095852 8.302394 13.734014 12.421334 11.730788 13.032008 12.762840 11.954691 10.357005 11.819596 9.846594 9.614206 5.908352 5.229618 6.507543 4.348072 5.375620 4.354183 7.802541 2.512594 7.438127 2.513034 9.350561 0.000000 6.086767 10.702189 11.506753 10.184586 11.893381 9.880384 10.136225 9.084199 5.470411 6.259854 3.938851 7.536395 8.285099 7.226072 3.443633 6.417235 3.447579 8.188864 2.182362 7.483535 2.182435 8.305586 1.095963 12.347273 11.460329 9.417851 10.436756 12.560528 12.509971 8.832335 10.384806 9.864372 11.021583 5.889651 8.032199 7.787031 7.422866 4.346973 5.950354 4.358017 9.020488 2.515530 7.859697 2.513819 9.207174 0.000000 0.3577969 0.1055771 0.0859966 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= 259 260 261 261 262 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 13663 LenP2D= 41883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.53D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 259 259 260 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -942.259525863999 -942.385159249382 -0.125633385383 -942.592930430539 -0.207771181157 -942.594303112883 -0.001372682344 -942.607287961002 -0.012984848119 -942.608252415622 -0.000964454620 -942.608358476013 -0.000106060391 -942.608370204519 -0.000011728506 -942.608235369036 0.000134835482 -942.608240320531 -0.000004951494 -942.608239179564 0.000001140967 -942.608240586611 -0.000001407047 -942.608240607122 -0.000000020512 -942.608240608773 -0.000000001651 -942.608240609052 -0.000000000279 -942.608240609098 -0.000000000045 -942.608240609092 0.000000000005 -942.608240609 17 9.385216561191e+02 -5.642499486391e+03 2.036070929150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.78671634e-02 -3.09470623e-02 -1.50386893e-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 46 8 7 6 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 1 0.004340986 -0.008034548 0.002197925 -0.003326172 -0.011981992 -0.010659747 0.008873594 -0.006650988 -0.004080570 -0.002204125 -0.008623706 0.006805648 0.004117191 0.016136002 0.004816653 -0.000742839 0.014063212 0.007210091 0.015477443 0.002577923 -0.005954420 0.028615533 -0.011057172 -0.012848000 0.004716074 -0.003293627 0.001372088 0.002624517 0.004987502 0.010048478 -0.000657177 0.008392028 0.002703779 -0.009015042 -0.000077854 -0.000172875 -0.028002176 0.018028395 0.006324737 -0.001035835 0.002118892 0.002595400 -0.001600152 0.002441110 0.000590439 0.005826767 -0.007063952 -0.002234320 0.009432957 -0.001105801 -0.007332017 -0.007951675 0.006857704 0.001805308 -0.008738070 0.000397180 0.005699710 0.001801629 -0.004836664 -0.007576576 0.003377205 -0.007277341 -0.001688330 -0.006989490 0.003273025 -0.007578801 -0.003086289 -0.009331967 0.004141490 0.002018442 0.000368186 0.000020154 -0.000819736 -0.001431844 -0.001477174 -0.001016221 -0.001320362 -0.000875148 0.000358378 0.000164906 0.001896981 0.001096723 -0.003839770 -0.000855762 -0.003477834 0.001661508 -0.000719996 0.000693030 0.003250221 -0.003382116 -0.000049812 -0.003678503 0.000294361 -0.000311921 -0.000669714 -0.000366389 -0.001500308 -0.003932953 0.006533288 -0.006074397 -0.000259396 -0.000999226 0.002646266 0.004546213 0.000783830 0.000820901 0.003797039 -0.001274842 0.000631356 0.002791021 0.005681827 -0.002877144 0.005052584 0.001074712 0.001959480 -0.001387698 -0.000394610 -0.000103009 0.001029961 0.001007086 -0.003647632 0.003704073 0.000510143 -0.004233924 -0.000248748 0.003171827 0.000422375 -0.001983922 -0.004500367 0.002574661 -0.004406741 -0.000857804 -0.003181665 0.001663960 -0.003835003 -0.001782866 -0.004807380 0.002378137 0.028615533 0.006239922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -942.621573327042 -942.621607624841 -0.000034297799 -942.621801341997 -0.000193717156 -942.621801814686 -0.000000472689 -942.621802744035 -0.000000929349 -942.621805688407 -0.000002944372 -942.621806459901 -0.000000771495 -942.621806480690 -0.000000020788 -942.621806480959 -0.000000000269 -942.621806481024 -0.000000000065 -942.621806481051 -0.000000000026 -942.621806481 11 9.375826510778e+02 -5.588892735266e+03 2.009758193912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766431 -13.986897 -9.963446 -9.960202 -9.941872 -9.916578 -9.914140 -9.911753 -9.911352 -9.911212 -9.910975 -9.909942 -9.907843 -9.906604 -9.905957 -9.903008 -9.900834 -9.900073 -9.899343 -9.899162 -9.894046 -9.891682 -9.889538 -0.934560 -0.844805 -0.783556 -0.769871 -0.721400 -0.709882 -0.685847 -0.678491 -0.671822 -0.666361 -0.649794 -0.645545 -0.611200 -0.591680 -0.551046 -0.542995 -0.535104 -0.518918 -0.515897 -0.511682 -0.469319 -0.461199 -0.445934 -0.442379 -0.434954 -0.425660 -0.424474 -0.416572 -0.403665 -0.402894 -0.392034 -0.382647 -0.382013 -0.376406 -0.373148 -0.371863 -0.365972 -0.362831 -0.355240 -0.326246 -0.321175 -0.319774 -0.311794 -0.310742 -0.303720 -0.299587 -0.299284 -0.294476 -0.293532 -0.275043 -0.270435 -0.237912 -0.232742 -0.229982 -0.223742 -0.218653 -0.213053 -0.207348 -0.163485 -0.048672 -0.043876 -0.033705 -0.028288 -0.000185 0.010004 0.073672 0.079793 0.087087 0.095304 0.096736 0.098584 0.099155 0.105452 0.112815 0.115285 0.121491 0.125284 0.128741 0.133374 0.134083 0.136917 0.137999 0.138721 0.146063 0.151256 0.153080 0.158127 0.160349 0.167357 0.173290 0.175518 0.182295 0.188997 0.195335 0.198415 0.205869 0.212247 0.215624 0.220342 0.224011 0.228077 0.233246 0.239734 0.246845 0.247523 0.254310 0.261675 0.267153 0.272959 0.274111 0.277844 0.280913 0.284343 0.287189 0.290467 0.294792 0.299134 0.305195 0.311514 0.319563 0.324570 0.324881 0.330147 0.340963 0.341300 0.344937 0.351268 0.355889 0.360816 0.362877 0.369632 0.372272 0.375712 0.384426 0.385354 0.395973 0.397889 0.404432 0.405333 0.408720 0.415016 0.418380 0.420899 0.423176 0.430587 0.432344 0.441132 0.446358 0.457046 0.460672 0.472942 0.473325 0.477108 0.485135 0.493350 0.502734 0.513216 0.537584 0.540612 0.554994 0.562670 0.577160 0.589544 0.608561 0.611746 0.620813 0.623671 0.628241 0.637976 0.642186 0.649623 0.666089 0.678887 0.704530 0.713727 0.725421 0.746201 0.750942 0.809146 0.821395 0.858576 0.864355 0.883331 0.887912 0.892660 0.901381 0.903382 0.914099 0.915337 0.929507 0.935289 0.944361 0.947427 0.963693 0.970232 0.978123 1.001891 1.012035 1.025184 1.028601 1.030352 1.044834 1.069349 1.072356 1.075293 1.082018 1.105879 1.115522 1.130671 1.134478 1.149892 1.167450 1.170388 1.183284 1.212766 1.221110 1.234998 1.246417 1.267627 1.284793 1.307941 1.360063 1.364482 1.395414 1.404711 1.499875 1.501051 1.512362 1.514195 1.826608 22.293013 22.378225 22.397773 22.496243 22.536394 22.553448 22.557560 22.568475 22.583648 22.597638 22.623817 22.637350 22.650217 22.656714 22.672084 22.679965 22.690559 22.701431 22.775361 22.785853 22.845372 31.536567 41.566922 29.117195 22.049457 15.958819 15.957968 15.958260 15.954367 15.958071 15.955678 15.954797 15.956369 15.954660 15.955854 15.957850 15.954399 15.948311 15.956024 15.955732 15.956052 15.955924 15.954633 15.954472 15.958570 15.958532 2.437583 1.660256 1.507150 1.494907 1.585131 1.535102 1.663025 1.609847 1.645091 1.618295 1.610417 1.458832 1.674041 1.658327 1.434229 1.488681 1.491696 1.464455 1.374775 1.468184 1.052917 1.126012 1.211128 1.396506 1.162898 1.061653 1.266977 1.196678 1.332666 1.251398 1.335020 1.413993 1.188051 1.229016 1.196677 1.231625 1.211326 1.306262 1.134263 1.013690 1.445873 1.310582 1.217180 1.204574 1.351594 1.520493 1.251325 1.298083 1.409693 1.130422 2.011195 1.339670 1.206550 1.238809 1.249380 1.156903 1.285398 1.966730 1.756097 1.485955 1.363075 1.401459 1.417367 1.669803 1.485164 1.152474 1.824113 1.345904 1.151443 1.134881 1.179796 1.402390 1.229117 1.505606 1.328582 1.469528 1.541505 1.174130 1.282260 1.159142 1.146224 1.212830 1.192366 1.200407 1.332670 1.361044 1.469381 1.384489 1.484378 1.561584 1.399866 1.313848 1.391740 1.447393 1.415972 1.700581 1.477145 1.498414 1.318286 0.969055 1.266554 1.302138 1.255847 1.346355 1.407057 1.205953 1.205725 1.270531 1.329399 1.385837 1.390693 1.443230 1.228943 1.451509 1.436513 1.486558 1.296577 1.547860 1.509318 1.393163 1.528350 1.503938 1.749127 1.844047 1.732509 1.590139 1.588904 1.685832 1.838819 1.670694 1.727819 1.705602 1.766839 1.733724 1.541484 1.798871 1.704517 1.815533 2.009040 1.942998 1.810497 2.068891 2.095844 1.996897 1.766044 2.091650 1.892852 2.507402 1.925978 1.974546 1.879733 1.871627 1.846556 1.859762 1.933840 1.877826 1.981573 2.012590 1.871543 1.772469 1.745125 2.108481 2.148102 1.713193 2.681656 2.236956 2.618438 2.071486 2.038527 2.438561 2.272901 2.059608 1.910927 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13245 0.85925 0.94788 0.93526 1.00836 1.08318 1.30014 0.25739 0.31900 0.43636 1.15955 0.83070 0.84709 0.75233 0.88252 1.19341 0.89275 0.05275 0.40227 0.05446 1.17434 0.81428 0.72665 0.60828 0.90063 0.86219 0.88332 0.19711 0.11420 0.18319 1.17433 0.81427 0.72634 0.60931 0.87168 0.88787 0.88665 0.15752 0.15287 0.16490 1.17437 0.81417 0.73492 0.62750 0.80478 0.87790 0.93632 0.11647 0.12474 0.21840 1.17436 0.81415 0.73386 0.63937 0.94485 0.83869 0.83817 0.21353 0.11140 0.12022 1.17430 0.81419 0.73535 0.64401 0.83142 0.94577 0.87662 0.06357 0.20111 0.12701 1.17452 0.81377 0.75281 0.30553 0.93605 0.77243 0.82815 0.00455 0.18023 0.20006 1.17441 0.81386 0.73524 0.67291 0.74163 0.92916 0.89087 0.04867 0.15885 0.11482 1.17440 0.81393 0.75490 0.39953 0.81530 0.89272 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1.17442 0.81416 0.75495 0.53485 0.90957 0.90230 0.79012 0.00231 0.13577 0.22958 0.51458 0.26410 0.51657 0.25415 0.51610 0.25453 0.51495 0.26462 0.51667 0.26137 0.51676 0.25911 0.51427 0.24202 0.51720 0.25880 0.50761 0.27238 0.50983 0.24854 0.51225 0.28164 0.50756 0.25394 0.50868 0.27496 0.51585 0.24874 0.51570 0.24070 0.51312 0.22851 0.51164 0.20533 0.51596 0.25670 0.51640 0.25981 0.51574 0.25667 0.51639 0.26016 0.51569 0.25499 0.51619 0.25787 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 46 O N C 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 H -0.279274 -0.067839 -0.464186 -0.445738 -0.429569 -0.428610 -0.413354 0.031895 -0.280412 0.467496 0.364005 -0.311681 -0.060774 -0.449232 -0.387222 -0.345329 -0.421666 -0.225982 -0.230368 -0.229455 -0.218205 -0.241120 -0.248042 0.221322 0.229281 0.229367 0.220438 0.221959 0.224134 0.243711 0.224004 0.220012 0.241633 0.206113 0.238496 0.216359 0.235418 0.243600 0.258366 0.283034 0.227333 0.223781 0.227591 0.223455 0.229318 0.225942 0.00000 2.12925989e-02 8.61039216e-02 -2.66281829e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0541 0.2189 -0.6768 0.7134 -116.9345 -130.6465 -130.7700 -11.4219 -0.1144 -1.8054 9.1825 -4.5295 -4.6530 -11.4219 -0.1144 -1.8054 37.1868 -28.9900 7.4463 -56.3918 -18.2793 -7.9736 -14.7882 -8.5448 31.9081 12.4176 -11819.6153 -2163.9646 -1908.5630 -123.9826 78.5386 -71.3316 651.8165 232.3094 732.9479 -2462.3283 -2211.5297 -643.9952 122.6245 12.7732 15.6947 0 -942.6218065 5.864E-9 2.124E-5 6.8269942,-3.3675831,-3.459411,-8.4918685,-0.0850292,-1.3422556 C01 [X(C21H23N1O1)] 0.0212926 0.0861039 -0.2662818 @ 0.000069555 0.000011829 -0.000064984 0.000022533 -0.000076262 -0.000025045 0.000021543 0.000007871 -0.000042246 -0.000052388 0.000009801 0.000021634 -0.000043901 0.000027494 0.000049875 0.000032723 0.000020034 -0.000032988 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-0.000007897 0.000001188 -0.000001277 0.000003703 -0.000004747 0.000004770 0.000007749 0.000001497 0.000002266 0.000003514 0.000012043 -0.000002853 -0.000002513 0.000009303 0.000004645 -0.000001718 0.000005041 -0.000000566 0.000004358 -0.000012087 0.000001140 -0.000003467 -0.000006515 0.000002135 0.000002996 0.000007018 0.000002116 -0.000004304 0.000000171 0.000002959 0.000000352 0.000005813 0.000002191 -0.000003021 -0.000005080 0.000000941 0.000008767 0.000007753 -0.000000907 -0.000001702 -0.000005639 282.2307999999998 AuxInfo=1/0/N:22,23,18,20,19,21,3,4,8,13,14,16,15,17,5,6,7,12,10,11,9,2,1/E:(1,2)(3,4,5,6)(7,8)(11,12,13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3,14.3,19.3,20.3/rA:46ONCCCCCC2CC3C3CC2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s1;s9;s9;s1;s8s12;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000201476 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,3,4,8,13,14,16,15,17,5,6,7,12,10,11,9,2,1/E:(1,2)(3,4,5,6)(7,8)(11,12,13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3,14.3,19.3,20.3/rA:46ONCCCCCC2CC3C3CC2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s1;s9;s9;s1;s8s12;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22456.inp" -scrdir="/scratch/" chk=000201476-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201476 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 16 14 12 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 1 15.9949146 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 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 1.0078250 0 2 0 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 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 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| 0.000246 0.000060 0.126370 0.025504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.145441e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1698.9300001982 276 644 276 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 46 46 46 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 0 282.2307999999998 AuxInfo=1/0/N:22,23,18,20,19,21,3,4,8,13,14,16,15,17,5,6,7,12,10,11,9,2,1/E:(1,2)(3,4,5,6)(7,8)(11,12,13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3,14.3,19.3,20.3/rA:46ONCCCCCC2CC3C3CC2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s1;s9;s9;s1;s8s12;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.697671 0.000000 7.376548 2.455782 0.000000 6.462634 2.465192 1.565126 0.000000 7.098145 1.494466 1.567918 2.469430 0.000000 5.544665 1.494397 2.480487 1.572403 2.340143 0.000000 4.886712 1.497879 3.150073 3.196807 2.474930 2.497281 0.000000 3.500706 2.478311 4.426888 4.054640 3.797618 3.043133 1.472224 0.000000 1.481551 7.075082 8.812670 7.830798 8.508796 6.866127 6.326122 4.903772 0.000000 2.490440 7.907491 9.733308 8.917674 9.314762 7.935889 6.979924 5.545711 1.529432 0.000000 2.419663 7.870558 9.311736 8.185308 9.246845 7.427834 7.164422 5.850448 1.532521 2.564219 0.000000 1.480616 4.966480 6.977824 6.267592 6.402704 5.126559 4.168265 2.696231 2.456627 2.994995 3.763422 0.000000 2.404803 3.581676 5.571901 4.999959 4.978909 3.900335 2.705192 1.233275 3.733427 4.352613 4.807447 1.463390 0.000000 3.589831 8.613004 10.632283 9.860155 10.047848 8.732498 7.767335 6.311799 2.559734 1.415100 3.651471 3.667244 5.096805 0.000000 3.745574 9.277011 10.722574 9.575134 10.661806 8.823631 8.562852 7.227055 2.551998 3.019084 1.418019 4.984222 6.143734 3.803987 0.000000 3.070005 8.277434 9.916051 9.211530 9.587971 8.398670 7.156491 5.828337 2.555302 1.418557 3.166408 3.654710 4.760738 2.443493 3.535645 0.000000 2.721264 7.439612 8.570287 7.352355 8.722113 6.805645 6.813427 5.672512 2.567761 3.778264 1.415970 4.168477 4.839835 4.972105 2.444127 4.154169 0.000000 4.772463 9.582013 11.615349 10.962000 10.968991 9.849688 8.630090 7.222605 3.862918 2.458580 4.844383 4.725131 6.062175 1.414865 4.808950 2.827156 6.168276 0.000000 4.866426 10.167994 11.394568 10.164788 11.498151 9.567678 9.499168 8.247396 3.855347 4.390410 2.457278 6.212465 7.248488 5.183972 1.412009 4.706478 2.825575 6.100935 0.000000 4.386881 9.272580 10.954306 10.373683 10.540180 9.546484 8.075148 6.794783 3.854395 2.454572 4.486008 4.707048 5.773376 2.821104 4.598301 1.410484 5.525224 2.447356 5.700268 0.000000 4.129506 8.526960 9.399035 8.107521 9.728625 7.748889 7.959012 6.926464 3.865056 4.941022 2.453579 5.579704 6.182725 6.091908 2.819332 5.182708 1.413856 7.218995 2.442555 6.466419 0.000000 5.096753 9.886688 11.765604 11.198315 11.199166 10.222322 8.771639 7.440064 4.369775 2.840395 5.185285 5.167292 6.359965 2.447785 5.146360 2.451028 6.401479 1.412898 6.328986 1.416865 7.382177 0.000000 5.025421 9.838307 10.797290 9.507707 11.080399 9.093883 9.237245 8.122368 4.374534 5.195809 2.842889 6.466851 7.270551 6.187097 2.449865 5.422007 2.453935 7.198061 1.414542 6.550281 1.413528 7.358977 0.000000 8.427333 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3.790683 1.785124 0.000000 5.059682 2.193669 2.886226 2.947880 2.769333 2.792410 1.119850 2.103830 6.539511 7.214214 7.190872 4.627824 3.216178 8.156640 8.587618 7.225017 6.681089 9.011947 9.411700 8.168542 7.711537 9.018662 9.028240 3.976928 2.586194 2.756104 4.049602 3.827003 2.881523 2.881848 3.846997 0.000000 5.536858 2.109408 3.625109 4.054833 2.677698 3.423527 1.107219 2.110259 6.934028 7.390545 7.895044 4.640552 3.239794 8.077871 9.261821 7.485723 7.667008 8.796914 10.269762 8.246803 8.858665 8.876086 10.094990 4.600744 3.540607 4.248483 5.104884 3.544958 2.348529 3.671738 4.201757 1.784615 0.000000 2.115615 7.143524 9.026660 7.997535 8.621052 6.887881 6.586511 5.150703 1.116675 2.153329 2.162853 2.647379 3.970363 2.600319 2.952718 3.452756 3.152027 4.013372 4.234757 4.607442 4.377493 4.833791 4.818798 10.025257 9.209188 7.707166 8.568243 9.139682 9.072023 5.859084 7.256259 6.948456 7.205532 0.000000 2.130495 5.623189 7.661355 7.109753 6.995310 5.996163 4.660527 3.247957 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11.751485 11.643401 10.560508 9.367864 7.967726 4.738625 3.449203 5.740953 5.484252 6.817529 2.180158 5.615133 3.922952 7.098030 1.095801 6.881035 3.442080 8.135030 2.179339 8.048680 13.450206 12.392466 11.501048 12.535653 12.206828 11.715847 9.711074 11.000511 9.834946 9.482906 4.690699 4.734383 5.397119 2.508596 4.726911 5.018745 7.457850 0.000000 5.853302 11.237975 12.490046 11.257732 12.579901 10.647578 10.558889 9.283327 4.725911 5.045798 3.447253 7.146684 8.251611 5.651368 2.175108 5.319042 3.921557 6.412033 1.095998 6.122235 3.437976 6.626439 2.180892 13.432242 12.469458 10.599021 11.653491 13.234357 13.096890 9.551217 11.128163 10.483169 11.305985 5.029525 7.383098 7.275695 5.842754 2.500560 5.253651 5.014567 7.097447 0.000000 5.097985 9.736587 11.266069 10.764984 10.920669 10.057620 8.446605 7.271892 4.729338 3.446188 5.201072 5.459722 6.359957 3.916995 5.294826 2.175242 6.088290 3.440224 6.243265 1.095895 6.923108 2.180903 7.000028 12.365781 10.906201 10.181945 11.669297 11.791941 10.862790 9.234617 10.862339 8.428688 8.562758 5.579722 4.690127 6.174514 5.014909 4.946606 2.514912 6.358851 4.347815 6.629096 0.000000 4.741255 8.469092 9.065709 7.737094 9.562580 7.572725 7.979336 7.108975 4.741312 5.883770 3.443496 6.149621 6.529886 7.083347 3.915466 6.057175 2.175453 8.224113 3.437345 7.354520 1.096149 8.344347 2.178613 9.875868 9.022731 6.938716 7.981254 10.241869 10.216411 6.577662 8.132463 7.623452 8.934474 5.243657 6.849382 6.512752 7.278876 5.011854 5.377909 2.518651 9.159921 4.346322 7.739096 0.000000 6.157962 10.754568 12.633609 12.141733 12.027587 11.173070 9.599630 8.316687 5.465620 3.936244 6.247519 6.153206 7.284687 3.442170 6.123051 3.443570 7.455641 2.179961 7.236941 2.183299 8.390632 1.095852 8.302394 13.734014 12.421334 11.730788 13.032008 12.762840 11.954690 10.357005 11.819596 9.846594 9.614206 5.908352 5.229618 6.507543 4.348072 5.375620 4.354183 7.802541 2.512595 7.438128 2.513034 9.350561 0.000000 6.086768 10.702190 11.506753 10.184587 11.893382 9.880384 10.136225 9.084198 5.470412 6.259853 3.938851 7.536395 8.285099 7.226073 3.443633 6.417234 3.447579 8.188863 2.182361 7.483534 2.182434 8.305586 1.095962 12.347273 11.460329 9.417851 10.436756 12.560528 12.509971 8.832336 10.384806 9.864372 11.021583 5.889651 8.032199 7.787031 7.422866 4.346973 5.950354 4.358018 9.020488 2.515530 7.859697 2.513820 9.207174 0.000000 C21H23NO 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 0 282.2307999999998 AuxInfo=1/0/N:22,23,18,20,19,21,3,4,8,13,14,16,15,17,5,6,7,12,10,11,9,2,1/E:(1,2)(3,4,5,6)(7,8)(11,12,13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3,14.3,19.3,20.3/rA:46ONCCCCCC2CC3C3CC2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s1;s9;s9;s1;s8s12;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3577969 0.1055770 0.0859966 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= 17020 NPrTT= 86457 LenC2= 13663 LenP2D= 41883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.53D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 261 261 262 262 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -942.301381755054 -942.415612002670 -0.114230247616 -942.603729150667 -0.188117147997 -942.607102249817 -0.003373099150 -942.620335314926 -0.013233065109 -942.621422894789 -0.001087579863 -942.621582837934 -0.000159943146 -942.621594589433 -0.000011751498 -942.621745621377 -0.000151031944 -942.621750297920 -0.000004676543 -942.621748510475 0.000001787444 -942.621750725497 -0.000002215022 -942.621750771451 -0.000000045954 -942.621750773309 -0.000000001859 -942.621750773518 -0.000000000209 -942.621750773570 -0.000000000052 -942.621750774 16 9.375827721521e+02 -5.588892428476e+03 2.009757905352e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250942 IEndB= 250942 NGot= 402653184 MDV= 402495335 LenX= 402495335 LenY= 402418718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652444 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.02D+02 6.20D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.54D+02 1.58D+00. 138 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 5.50D-01 6.83D-02. 138 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.59D-04 8.25D-04. 83 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.80D-08 1.63D-05. 6 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.47D-12 9.10D-08. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.32D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 644 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.592 19.575 241.931 10.457 8.960 170.194 456.738 46.791 403.230 33.128 30.522 329.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5776.600S Fri Nov 3 23:01:45 2017 -18.76645 -13.98689 -9.96345 -9.96021 -9.94187 -9.91659 -9.91413 -9.91175 -9.91135 -9.91121 -9.91098 -9.90994 -9.90784 -9.90661 -9.90597 -9.90302 -9.90084 -9.90007 -9.89935 -9.89917 -9.89405 -9.89167 -9.88954 -0.93457 -0.84479 -0.78356 -0.76987 -0.72140 -0.70988 -0.68585 -0.67849 -0.67182 -0.66636 -0.64980 -0.64555 -0.61120 -0.59168 -0.55105 -0.54300 -0.53510 -0.51892 -0.51590 -0.51168 -0.46932 -0.46120 -0.44593 -0.44238 -0.43495 -0.42565 -0.42448 -0.41657 -0.40367 -0.40290 -0.39204 -0.38265 -0.38201 -0.37641 -0.37314 -0.37186 -0.36597 -0.36283 -0.35524 -0.32624 -0.32117 -0.31978 -0.31180 -0.31074 -0.30372 -0.29959 -0.29928 -0.29448 -0.29353 -0.27504 -0.27044 -0.23792 -0.23275 -0.22999 -0.22375 -0.21866 -0.21305 -0.20736 -0.16349 -0.04868 -0.04388 -0.03371 -0.02829 -0.00019 0.01001 0.07367 0.07979 0.08708 0.09530 0.09674 0.09859 0.09916 0.10545 0.11281 0.11528 0.12149 0.12528 0.12873 0.13337 0.13408 0.13691 0.13800 0.13871 0.14606 0.15125 0.15307 0.15812 0.16035 0.16735 0.17328 0.17551 0.18229 0.18899 0.19533 0.19840 0.20586 0.21224 0.21561 0.22033 0.22399 0.22806 0.23324 0.23972 0.24684 0.24752 0.25429 0.26168 0.26716 0.27295 0.27410 0.27782 0.28089 0.28434 0.28718 0.29045 0.29479 0.29913 0.30520 0.31150 0.31954 0.32456 0.32487 0.33013 0.34095 0.34133 0.34493 0.35128 0.35589 0.36081 0.36288 0.36962 0.37226 0.37572 0.38442 0.38537 0.39597 0.39789 0.40442 0.40533 0.40871 0.41498 0.41838 0.42089 0.42317 0.43060 0.43236 0.44114 0.44637 0.45704 0.46066 0.47296 0.47332 0.47712 0.48513 0.49335 0.50272 0.51320 0.53757 0.54059 0.55499 0.56265 0.57712 0.58956 0.60856 0.61175 0.62082 0.62370 0.62826 0.63799 0.64221 0.64962 0.66606 0.67889 0.70455 0.71375 0.72544 0.74619 0.75095 0.80914 0.82138 0.85858 0.86436 0.88336 0.88794 0.89266 0.90138 0.90335 0.91411 0.91533 0.92952 0.93530 0.94435 0.94740 0.96370 0.97024 0.97813 1.00191 1.01204 1.02518 1.02861 1.03038 1.04479 1.06934 1.07236 1.07530 1.08201 1.10588 1.11553 1.13066 1.13449 1.14989 1.16745 1.17037 1.18328 1.21274 1.22110 1.23498 1.24641 1.26763 1.28476 1.30791 1.36004 1.36447 1.39538 1.40471 1.49987 1.50105 1.51236 1.51423 1.82659 22.29301 22.37822 22.39777 22.49625 22.53639 22.55345 22.55756 22.56847 22.58365 22.59764 22.62382 22.63735 22.65021 22.65671 22.67208 22.67997 22.69055 22.70143 22.77536 22.78585 22.84536 31.53658 41.56691 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 46 O N C 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 H -0.279200 -0.067744 -0.464034 -0.445828 -0.429498 -0.428592 -0.413453 0.031837 -0.280311 0.467185 0.363882 -0.311807 -0.060681 -0.449193 -0.387179 -0.345198 -0.421657 -0.225978 -0.230312 -0.229390 -0.218177 -0.241137 -0.248071 0.221289 0.229228 0.229389 0.220454 0.221932 0.224076 0.243684 0.224004 0.220009 0.241629 0.206095 0.238502 0.216409 0.235436 0.243610 0.258354 0.283042 0.227330 0.223769 0.227578 0.223440 0.229312 0.225964 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 C C C C C C C C C C C C C C C C C C C C C -0.279200 -0.067744 -0.013516 0.004015 0.016510 0.039096 0.048185 0.031837 -0.074216 0.467185 0.363882 0.143104 -0.060681 -0.213757 -0.143569 -0.086844 -0.138614 0.001352 -0.006542 -0.001812 0.005263 -0.011825 -0.022107 0.00000 2.66384498e-02 -2.40160670e-01 1.42972587e-01 2.83592058e+02 1.95746868e+01 2.41930594e+02 1.04565404e+01 8.95952224e+00 1.70193689e+02 -19.9635 -10.3747 -3.9922 -0.0005 0.0005 0.0007 8.1906 10.2481 13.2355 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.7387 -7.6540 12.9275 24.2050 34.2314 35.0063 48.9608 57.9467 68.2608 101.9838 131.2215 147.7643 180.5947 210.8991 224.2205 246.4297 270.5958 288.5147 324.3693 358.9979 371.4257 392.8189 402.2118 404.3455 454.4836 460.2224 502.4504 573.8066 603.7328 615.2483 616.2184 631.9522 638.2858 651.4138 705.0294 706.3015 739.9986 753.5867 769.3452 798.3966 826.8448 829.0965 840.2351 856.0128 860.6996 866.1905 874.1958 903.5826 915.1321 929.4138 932.6245 942.8723 967.5299 978.8963 984.2193 986.5564 989.6774 990.4852 993.4943 998.7374 1000.2770 1009.7186 1025.5715 1028.0262 1041.5092 1066.1814 1080.4614 1084.1722 1103.5752 1169.4917 1170.5191 1172.6398 1179.1587 1180.8926 1185.8392 1185.9269 1189.6570 1200.0814 1212.6419 1217.4227 1236.0363 1243.9152 1268.9235 1281.3852 1284.0368 1298.9168 1307.6364 1316.1998 1317.8911 1335.5616 1350.0863 1368.2667 1382.1219 1386.7524 1434.0212 1442.4141 1454.6783 1463.4236 1464.2930 1469.8575 1474.1332 1480.2368 1481.5786 1488.3602 1591.2501 1594.3504 1610.4994 1614.3565 2288.2444 2851.5063 2896.6632 2922.7861 2976.5974 2994.4220 3000.8051 3002.1730 3006.8274 3018.5841 3054.1952 3069.8455 3079.0603 3091.4247 3110.8914 3119.2114 3126.1073 3127.7098 3137.6687 3140.8069 3149.1940 3157.8185 3164.0170 3177.5988 2.7678 3.5169 4.5229 3.6689 2.5050 3.7486 4.0628 4.1558 4.4415 2.6881 4.6877 3.1985 4.7879 4.4063 4.2155 4.0027 3.2164 4.0822 4.9301 3.5946 2.1721 5.3629 2.8359 2.9005 4.7017 3.4353 4.4337 5.3369 4.5839 6.3234 6.2841 2.4312 2.8261 5.0052 2.0787 1.6576 1.8390 2.0498 2.0569 3.1763 3.1916 1.7508 2.4815 1.2568 1.2470 3.0365 3.5540 2.5937 3.4064 1.6129 1.6876 1.8282 1.8359 1.3911 1.4525 2.2268 4.0622 6.2542 3.3859 1.4105 1.3303 2.9948 2.2303 2.1329 2.0899 2.2594 1.5895 1.6056 2.5561 1.2948 1.0645 1.0691 2.3167 1.8506 1.2347 1.1380 1.4105 1.1176 1.7743 1.1590 1.2266 1.3653 1.7232 1.3353 1.3014 1.2225 1.4500 1.2585 1.3044 1.2886 1.4296 1.5432 7.3868 5.5802 2.2191 2.1149 1.0801 1.0830 1.0880 1.0798 1.0852 2.2660 2.3021 1.0929 6.2426 6.1289 6.0530 6.0840 11.7834 1.0698 1.0817 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