Gaussian 09 GINC-KIMIK2101 CBGUSER 000112663 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.2749999999998 1 1 AuxInfo=1/0/N:19,12,7,8,15,20,21,17,18,10,11,5,4,9,6,14,16,13,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:45SNCCCC3CCC3C3C3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s6s9;s6;s9;s1s2s11;s2;s2;s1s14;s14;s16;s15;s17;s18s20;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;s15;s15;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25512.inp" -scrdir="/scratch/" chk=000112663.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000112663 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 32 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 1 1 1 1 31.9720718 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 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 1 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 (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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 14 14 15 15 15 16 17 17 18 18 19 19 19 20 20 21 13 16 13 14 15 4 5 7 8 6 22 23 9 24 25 10 11 26 27 28 29 30 31 10 12 32 13 33 34 35 36 16 17 19 37 38 18 20 39 21 40 41 42 43 21 44 45 1.6756 1.7271 1.278 1.3766 1.4478 1.5472 1.5509 1.539 1.5443 1.5111 1.0991 1.098 1.5125 1.0978 1.0982 1.4523 1.3415 1.0958 1.0958 1.0958 1.0961 1.096 1.0944 1.345 1.5005 1.0859 1.4704 1.0878 1.0948 1.095 1.0947 1.3894 1.4021 1.5169 1.095 1.0952 1.4018 1.3983 1.0848 1.3994 1.0852 1.0946 1.0942 1.0944 1.3946 1.0869 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 13 13 13 14 4 4 4 5 5 7 3 3 3 6 6 22 3 3 3 9 9 24 4 4 10 3 3 3 26 26 27 3 3 3 29 29 30 5 5 10 6 6 9 6 6 13 9 9 9 34 34 35 1 1 2 2 2 16 2 2 2 19 19 37 1 1 14 14 14 20 16 16 21 15 15 15 41 41 42 17 17 21 18 18 20 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 16 14 15 15 5 7 8 7 8 8 6 22 23 22 23 23 9 24 25 24 25 25 10 11 11 26 27 28 27 28 28 29 30 31 30 31 31 10 12 12 9 32 32 13 33 33 34 35 36 35 36 36 2 11 11 16 17 17 19 37 38 37 38 38 14 18 18 20 39 39 21 40 40 41 42 43 42 43 43 21 44 44 20 45 45 90.1054 112.6514 124.7263 122.6223 109.2393 109.3693 110.5724 109.2536 110.3768 108.0023 112.7912 109.299 109.668 107.8074 110.6347 106.4156 113.8969 109.0523 110.0508 109.519 107.4758 106.5869 116.7405 121.7814 121.478 111.1454 111.2584 111.1475 107.6593 107.843 107.615 110.9053 110.9066 112.5039 107.5346 107.2216 107.5422 122.1303 116.0544 121.815 123.0245 118.7776 118.198 125.6456 119.3554 114.9989 110.2099 112.2435 110.2912 107.705 108.5506 107.7177 115.5823 120.7184 123.6993 112.7653 126.3094 120.9254 111.3535 110.5025 110.6504 110.2996 109.4471 104.3666 108.8957 129.9679 121.1364 118.1245 122.9862 118.8868 117.8478 121.4648 120.6873 111.2233 110.3645 111.1429 108.1389 107.6629 108.1835 120.8386 119.5336 119.6276 121.1273 119.3562 119.5165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 D117 D118 D119 D120 D121 16 16 13 13 14 14 15 15 13 13 15 15 13 13 13 14 14 14 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 22 22 23 23 3 3 24 24 25 25 4 4 11 11 4 4 10 10 5 5 12 12 5 5 5 10 10 10 6 6 33 33 2 2 17 17 2 2 16 16 2 2 2 37 37 37 38 38 38 1 1 14 14 14 14 39 39 16 16 40 40 17 17 44 44 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 13 13 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 2 11 14 18 1 11 1 11 16 17 16 17 19 37 38 19 37 38 6 22 23 6 22 23 6 22 23 9 24 25 9 24 25 9 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 10 11 10 11 10 11 10 12 10 12 10 12 9 32 9 32 13 33 13 33 6 32 6 32 34 35 36 34 35 36 1 2 1 2 1 18 1 18 20 39 20 39 41 42 43 41 42 43 41 42 43 21 40 21 40 21 44 21 44 20 45 20 45 18 45 18 45 0.0168 -179.909 -0.0133 179.9943 -0.015 179.9083 -179.9886 -0.0653 0.0039 179.9985 179.9781 -0.0273 89.9798 -147.0717 -31.9829 -89.9913 32.9572 148.046 53.6299 -66.2778 177.4178 173.1615 53.2537 -63.0506 -68.0316 172.0606 55.7562 -44.0519 -166.7112 76.7027 -163.6549 73.6858 -42.9003 77.7278 -44.9314 -161.5176 -178.9482 -58.9827 60.9282 -59.4255 60.54 -179.549 60.6614 -179.3731 -59.4621 -177.1494 -57.7331 62.7645 61.8623 -178.7214 -58.2238 -57.516 61.9003 -177.6021 -36.7295 143.3568 84.0338 -95.88 -159.9818 20.1044 17.8241 -162.3521 140.2273 -39.9489 -104.3599 75.4639 8.2099 -171.7781 -171.8761 8.1359 179.9154 0.0318 0.0057 -179.8779 1.5352 -178.4767 -178.2785 1.7096 -58.6559 -178.7008 61.1824 121.1684 1.1235 -118.9932 -91.1723 88.9082 88.7157 -91.2038 0.0081 -179.9987 -179.9868 0.0064 -179.9995 0.5921 -0.0054 -179.4137 -60.0577 179.9166 59.8873 176.8776 56.8519 -63.1774 62.5994 -57.4263 -177.4556 179.9891 -0.0157 -0.0025 179.9927 0.0007 -179.8632 179.4339 -0.43 -0.0022 179.9638 -179.9974 -0.0314 0.0032 -179.9628 179.8669 -0.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 270 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= 15931 NPrTT= 79118 LenC2= 14015 LenP2D= 43715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.45D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00213 0.00244 0.00271 0.00461 0.00499 0.00572 0.00832 0.01151 0.01340 0.01447 0.01862 0.01937 0.01966 0.01995 0.02076 0.02086 0.02106 0.02128 0.02138 0.02143 0.02185 0.02324 0.02357 0.02777 0.02969 0.03258 0.03907 0.04496 0.04649 0.04803 0.05147 0.05227 0.05306 0.05355 0.05424 0.05515 0.05541 0.05590 0.05767 0.06136 0.06767 0.07303 0.08631 0.09413 0.09618 0.09716 0.11092 0.12994 0.13264 0.14564 0.15083 0.15501 0.15762 0.15871 0.15934 0.15942 0.15974 0.15995 0.16002 0.16006 0.16016 0.16024 0.16026 0.16085 0.16103 0.16125 0.16313 0.16540 0.18987 0.20484 0.20969 0.22010 0.22132 0.22908 0.23444 0.24261 0.24570 0.25002 0.25575 0.26101 0.26567 0.27172 0.28327 0.28939 0.29616 0.29879 0.30565 0.31050 0.31764 0.32522 0.33693 0.33802 0.33868 0.33937 0.34022 0.34077 0.34128 0.34139 0.34154 0.34181 0.34184 0.34229 0.34254 0.34289 0.34337 0.34448 0.34483 0.34685 0.34999 0.35154 0.35174 0.35307 0.35363 0.35386 0.36036 0.36625 0.39453 0.41279 0.42190 0.43706 0.45560 0.45651 0.46139 0.48249 0.51084 0.52982 0.60707 0.65890 RFO step: Lambda=-4.96796018D-08. 1 2 3 0.00188571 0.00000140 0.00000000 0.00000236 0.00000229 0.00000229 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 A80 A81 A82 A83 A84 A85 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 D121 3.41813 3.43015 2.60982 2.68552 2.82316 2.94386 2.93932 2.92364 2.93147 2.87772 2.10175 2.09001 2.86017 2.09356 2.10442 2.73200 2.65374 2.08896 2.09075 2.08913 2.08834 2.08920 2.08786 2.62007 2.84370 2.06741 2.69032 2.07058 2.09265 2.08257 2.09477 2.68091 2.67275 2.91218 2.08279 2.08185 2.65439 2.66270 2.06589 2.66939 2.06649 2.08527 2.08580 2.08497 2.68260 2.06746 2.06704 1.57568 2.01982 2.15533 2.10759 1.87709 1.90739 1.92959 1.91363 1.92790 1.90796 1.98714 1.88727 1.91624 1.88053 1.92874 1.85867 1.99792 1.92691 1.90741 1.91199 1.87553 1.83641 2.03640 2.04134 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0.38387 0.35478 -2.78702 2.52976 -0.61204 -1.76708 1.37431 0.11617 -3.01887 -3.07009 0.07806 3.11726 -0.02065 0.02045 -3.11746 0.02435 -3.12362 -3.11704 0.01818 -0.89542 -3.02363 1.14114 2.24597 0.11777 -2.00066 -0.01814 3.12306 3.11979 -0.02220 -0.01326 3.12983 3.13061 -0.00948 -3.13078 0.01866 0.00817 -3.12557 -1.07708 3.11829 1.03507 3.11570 1.02789 -1.05534 1.05275 -1.03507 -3.11829 -3.13605 0.00487 0.00377 -3.13849 -0.00167 -3.14090 3.13222 -0.00701 0.00289 3.14133 -3.13804 0.00040 -0.00396 3.14080 3.13526 -0.00316 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00038 0.00041 0.00020 0.00032 0.00035 -0.00057 -0.00063 -0.00061 -0.00061 -0.00067 -0.00064 -0.00060 -0.00066 -0.00064 0.00080 0.00086 0.00087 0.00087 0.00092 0.00094 0.00084 0.00090 0.00091 -0.00074 -0.00089 -0.00093 -0.00108 -0.00067 -0.00082 -0.00064 -0.00111 -0.00072 -0.00119 -0.00078 -0.00125 0.00041 0.00092 0.00058 0.00109 0.00108 0.00092 0.00092 0.00075 0.00032 -0.00017 0.00081 0.00032 0.00004 0.00015 0.00008 -0.00043 -0.00032 -0.00040 0.00146 0.00174 0.00162 0.00191 0.00019 0.00027 -0.00003 0.00005 -0.00034 -0.00025 -0.00008 0.00001 0.00009 0.00009 0.00010 0.00009 0.00010 0.00011 -0.00001 -0.00001 0.00001 0.00012 0.00007 0.00003 -0.00002 0.00004 0.00010 -0.00005 0.00001 -0.00007 0.00000 -0.00002 0.00005 0.00004 -0.00003 -0.00002 -0.00009 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 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-0.00001 0.00004 -0.00002 0.00002 0.00031 -0.00017 -0.00022 0.00015 -0.00014 0.00036 0.00007 -0.00029 0.00001 -0.00049 -0.00019 -0.00042 -0.00038 -0.00035 -0.00020 -0.00017 -0.00014 0.00042 0.00050 0.00041 0.00040 0.00048 0.00039 0.00061 0.00069 0.00060 -0.00009 0.00002 0.00000 -0.00009 0.00002 0.00001 -0.00026 -0.00015 -0.00016 -0.00070 -0.00079 -0.00076 -0.00078 -0.00087 -0.00084 -0.00077 -0.00085 -0.00083 0.00099 0.00108 0.00109 0.00119 0.00127 0.00128 0.00111 0.00120 0.00121 -0.00050 -0.00078 -0.00071 -0.00098 -0.00046 -0.00074 -0.00014 -0.00086 -0.00021 -0.00092 -0.00022 -0.00094 0.00028 0.00068 0.00059 0.00099 0.00091 0.00084 0.00061 0.00053 0.00007 -0.00032 0.00082 0.00043 0.00011 0.00018 0.00010 -0.00061 -0.00054 -0.00062 0.00123 0.00156 0.00131 0.00164 0.00029 0.00033 0.00001 0.00006 -0.00041 -0.00027 -0.00009 0.00005 -0.00001 -0.00005 -0.00003 0.00000 -0.00004 -0.00002 -0.00008 -0.00012 -0.00010 0.00008 0.00005 0.00002 -0.00001 0.00004 0.00011 -0.00010 -0.00002 -0.00007 0.00002 -0.00004 0.00005 0.00004 -0.00005 -0.00003 -0.00013 3.41815 3.43014 2.60985 2.68546 2.82331 2.94391 2.93922 2.92372 2.93147 2.87772 2.10172 2.08999 2.86015 2.09356 2.10443 2.73203 2.65366 2.08897 2.09074 2.08911 2.08834 2.08921 2.08786 2.62003 2.84367 2.06743 2.69041 2.07055 2.09269 2.08256 2.09473 2.68088 2.67280 2.91215 2.08279 2.08183 2.65439 2.66267 2.06587 2.66937 2.06648 2.08525 2.08580 2.08492 2.68259 2.06746 2.06704 1.57570 2.01982 2.15533 2.10759 1.87700 1.90742 1.92953 1.91365 1.92782 1.90813 1.98702 1.88712 1.91625 1.88061 1.92879 1.85881 1.99791 1.92692 1.90745 1.91191 1.87559 1.83640 2.03630 2.04148 2.20461 1.93265 1.94958 1.93752 1.88176 1.87473 1.88478 1.92710 1.93004 1.96248 1.87449 1.88259 1.88412 2.12186 2.04385 2.11748 2.13666 2.09940 2.04711 2.29037 1.99933 1.99349 1.93174 1.97133 1.92572 1.89439 1.84548 1.89034 1.93128 2.19348 2.15842 1.96668 2.22206 2.09444 1.96292 1.86602 1.89209 1.93820 1.94622 1.85317 1.93069 2.22054 2.13196 2.06249 2.12603 2.09463 2.05302 2.12162 2.10855 1.94833 1.91034 1.94424 1.88651 1.88756 1.88485 2.11762 2.07990 2.08566 2.10680 2.08548 2.09090 0.02286 -3.11879 -0.00544 3.13450 -0.03581 3.10584 3.13786 -0.00367 0.03236 -3.11142 -3.14036 -0.00095 1.54369 -2.60770 -0.61646 -1.56428 0.56752 2.55876 0.95405 -1.13508 3.12679 3.03026 0.94113 -1.08019 -1.15193 3.04212 1.02081 -0.80824 -2.97518 1.29614 -2.88045 1.23579 -0.77608 1.29882 -0.86812 -2.87999 -3.09400 -0.99640 1.10838 -1.04069 1.05691 -3.12150 1.07513 -3.11045 -1.00567 -3.11168 -1.03952 1.06800 1.09611 -3.11492 -1.00740 -1.01110 1.06105 -3.11461 -0.63257 2.54912 1.46024 -1.64125 -2.79856 0.38313 0.35463 -2.78788 2.52955 -0.61296 -1.76730 1.37337 0.11644 -3.01819 -3.06951 0.07904 3.11818 -0.01981 0.02106 -3.11693 0.02442 -3.12394 -3.11622 0.01861 -0.89531 -3.02344 1.14124 2.24536 0.11723 -2.00128 -0.01690 3.12462 3.12109 -0.02057 -0.01298 3.13017 3.13062 -0.00942 -3.13119 0.01840 0.00808 -3.12552 -1.07709 3.11824 1.03504 3.11570 1.02785 -1.05535 1.05266 -1.03519 -3.11839 -3.13598 0.00492 0.00379 -3.13850 -0.00163 -3.14078 3.13213 -0.00703 0.00282 3.14135 -3.13808 0.00045 -0.00392 3.14074 3.13523 -0.00329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.007642 0.001886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.534633e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 14 14 15 15 15 16 17 17 18 18 19 19 19 20 20 21 13 16 13 14 15 4 5 7 8 6 22 23 9 24 25 10 11 26 27 28 29 30 31 10 12 32 13 33 34 35 36 16 17 19 37 38 18 20 39 21 40 41 42 43 21 44 45 1.8088 1.8152 1.3811 1.4211 1.494 1.5578 1.5554 1.5471 1.5513 1.5228 1.1122 1.106 1.5135 1.1079 1.1136 1.4457 1.4043 1.1054 1.1064 1.1055 1.1051 1.1056 1.1048 1.3865 1.5048 1.094 1.4237 1.0957 1.1074 1.1021 1.1085 1.4187 1.4144 1.5411 1.1022 1.1017 1.4046 1.409 1.0932 1.4126 1.0935 1.1035 1.1038 1.1033 1.4196 1.0941 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 13 13 13 14 4 4 4 5 5 7 3 3 3 6 6 22 3 3 3 9 9 24 4 4 10 3 3 3 26 26 27 3 3 3 29 29 30 5 5 10 6 6 9 6 6 13 9 9 9 34 34 35 1 1 2 2 2 16 2 2 2 19 19 37 1 1 14 14 14 20 16 16 21 15 15 15 41 41 42 17 17 21 18 18 20 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 16 14 15 15 5 7 8 7 8 8 6 22 23 22 23 23 9 24 25 24 25 25 10 11 11 26 27 28 27 28 28 29 30 31 30 31 31 10 12 12 9 32 32 13 33 33 34 35 36 35 36 36 2 11 11 16 17 17 19 37 38 37 38 38 14 18 18 20 39 39 21 40 40 41 42 43 42 43 43 21 44 44 20 45 45 90.2796 115.727 123.4916 120.756 107.5491 109.2853 110.5571 109.643 110.4608 109.3178 113.8549 108.1326 109.7923 107.7463 110.5086 106.4937 114.4726 110.4039 109.2868 109.5487 107.4601 105.2186 116.6773 116.9603 126.3162 110.7319 111.7022 111.007 107.8216 107.4144 107.9916 110.416 110.579 112.447 107.398 107.8654 107.9512 121.5717 117.1078 121.3206 122.4228 120.2855 117.2907 131.2405 114.5509 114.2083 110.6812 112.9513 110.3379 108.5423 105.7372 108.302 110.6566 125.6847 123.6586 112.6795 127.3131 120.0073 112.4691 106.9161 108.4104 111.0475 111.5113 106.1764 110.6223 127.2288 122.1488 118.1698 121.8152 120.0134 117.6296 121.5592 120.8112 111.6278 109.4565 111.4004 108.0883 108.1497 107.9919 121.3306 119.1668 119.5025 120.7117 119.487 119.8011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 D116 D117 D118 D119 D120 16 16 13 13 14 14 15 15 13 13 15 15 13 13 13 14 14 14 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 22 22 23 23 3 3 24 24 25 25 4 4 11 11 4 4 10 10 5 5 12 12 5 5 5 10 10 10 6 6 33 33 2 2 17 17 2 2 16 16 2 2 2 37 37 37 38 38 38 1 1 14 14 14 14 39 39 16 16 40 40 17 17 44 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 13 13 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 2 11 14 18 1 11 1 11 16 17 16 17 19 37 38 19 37 38 6 22 23 6 22 23 6 22 23 9 24 25 9 24 25 9 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 10 11 10 11 10 11 10 12 10 12 10 12 9 32 9 32 13 33 13 33 6 32 6 32 34 35 36 34 35 36 1 2 1 2 1 18 1 18 20 39 20 39 41 42 43 41 42 43 41 42 43 21 40 21 40 21 44 21 44 20 45 20 45 18 45 18 1.3088 -178.7115 -0.3018 179.6065 -2.0603 177.9594 179.7657 -0.2146 1.8707 -178.2715 -179.9014 -0.0436 88.4708 -149.3881 -35.3003 -89.6149 32.5262 146.614 54.6388 -65.0639 179.1284 173.5977 53.895 -61.9127 -66.0357 174.2616 58.4539 -46.3033 -170.4664 74.2629 -165.0326 70.8042 -44.4664 74.4319 -49.7313 -165.0019 -177.233 -57.0442 63.5492 -59.5824 60.6064 -178.8002 61.6446 -178.1666 -57.5732 -178.3428 -59.6218 61.1297 62.7342 -178.5448 -57.7933 -57.9956 60.7254 -178.5231 -36.215 146.0985 83.706 -93.9806 -160.3192 21.9942 20.3271 -159.6845 144.9445 -35.0671 -101.2461 78.7423 6.6558 -172.9684 -175.9034 4.4724 178.6061 -1.1832 1.1717 -178.6176 1.3949 -178.9702 -178.593 1.0418 -51.3039 -173.241 65.3824 128.6846 6.7474 -114.6292 -1.0393 178.938 178.7506 -1.2721 -0.7599 179.3263 179.3707 -0.543 -179.3804 1.0694 0.4681 -179.0822 -61.7121 178.6649 59.3049 178.5167 58.8937 -60.4663 60.3179 -59.305 -178.665 -179.6826 0.2792 0.2161 -179.8222 -0.0954 -179.9602 179.4632 -0.4015 0.1658 179.9849 -179.7963 0.0228 -0.2271 179.9544 179.6372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2749999999998 AuxInfo=1/0/N:19,12,7,8,15,20,21,17,18,10,11,5,4,9,6,14,16,13,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:45SNCCCC3CCC3C3C3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s6s9;s6;s9;s1s2s11;s2;s2;s1s14;s14;s16;s15;s17;s18s20;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;s15;s15;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.508081 0.000000 6.142902 5.549486 0.000000 4.940644 4.694930 1.547167 0.000000 6.205362 5.821883 1.550935 2.525965 0.000000 3.603886 3.323194 2.547257 1.511116 2.941801 0.000000 7.420617 6.975139 1.539013 2.518274 2.519549 3.879520 0.000000 6.549641 5.344259 1.544251 2.541168 2.541255 3.111374 2.494452 0.000000 5.107570 4.801005 2.567821 2.879219 1.512531 2.459117 3.874836 3.233292 0.000000 3.818836 3.559843 2.896623 2.523377 2.502152 1.452268 4.343082 3.436558 1.345014 0.000000 2.736204 2.424972 3.725660 2.493670 4.275212 1.341492 4.967358 4.017325 3.669182 2.437885 0.000000 5.831030 5.587279 3.912772 4.374156 2.555932 3.844774 5.075115 4.417421 1.500465 2.487631 4.923440 0.000000 1.675634 1.278010 4.976290 3.887547 5.259147 2.502112 6.327946 5.112253 4.295393 2.957031 1.470362 5.238698 0.000000 2.543167 1.376618 6.819927 5.955278 6.928549 4.516078 8.269576 6.651983 5.744856 4.529580 3.619932 6.287228 2.209866 0.000000 3.909561 1.447759 5.279954 4.711156 5.717395 3.576433 6.680809 4.683756 4.903608 3.866378 2.918733 5.735809 2.416057 2.477891 0.000000 1.727127 2.303433 7.235899 6.209189 7.237545 4.758525 8.635073 7.348022 5.993364 4.745539 3.853770 6.485648 2.408602 1.389413 3.676187 0.000000 3.895210 2.479266 7.855480 7.136087 7.935850 5.721560 9.332649 7.482204 6.732414 5.625565 4.885792 7.115647 3.552127 1.402085 2.988682 2.428709 0.000000 2.838774 3.619905 8.579474 7.562907 8.478258 6.107743 9.983247 8.708506 7.159426 5.976437 5.236525 7.469100 3.805668 2.431027 4.896417 1.401843 2.834837 0.000000 4.670669 2.448745 5.975170 5.303905 6.717135 4.430427 7.200361 5.260048 6.123808 5.076476 3.552461 7.106097 3.246671 3.295393 1.516916 4.443528 3.618849 5.587537 0.000000 4.482473 3.709581 9.097084 8.329379 9.070959 6.871244 10.582760 8.809769 7.776640 6.683050 6.021674 8.010765 4.596161 2.401965 4.380914 2.775584 1.398300 2.433345 4.936094 0.000000 4.071383 4.143403 9.411789 8.511016 9.307770 7.031190 10.869422 9.346248 7.960556 6.829612 6.163220 8.166153 4.693012 2.774408 5.155226 2.399252 2.428884 1.399441 5.767560 1.394607 0.000000 5.093820 5.355717 2.173855 1.099063 2.803844 2.123022 2.691162 3.486305 3.210294 2.957756 3.026811 4.608818 4.365771 6.517748 5.592088 6.552440 7.785763 7.842964 6.199509 8.889157 8.912233 0.000000 5.251892 4.843191 2.177846 1.098049 3.483192 2.158396 2.776242 2.743262 3.908932 3.428239 2.634300 5.408952 4.096283 6.157909 4.729979 6.487930 7.308054 7.867205 5.002234 8.544814 8.784071 1.759476 0.000000 7.104072 6.478173 2.173018 3.465942 1.097759 3.872545 2.860325 2.652007 2.145313 3.303286 5.168338 2.681869 6.077655 7.566848 6.197494 7.991522 8.448754 9.210531 7.213112 9.599338 9.936667 3.836740 4.306527 0.000000 6.554455 6.548737 2.186148 2.906037 1.098164 3.483899 2.628342 3.474104 2.119274 3.086738 4.811495 2.908995 5.828282 7.604275 6.608835 7.741765 8.693817 8.936206 7.598052 9.763069 9.868659 2.754036 3.887509 1.760487 0.000000 8.295134 7.699348 2.187702 3.485369 2.765428 4.714524 1.095792 2.747038 4.242921 4.951986 5.860656 5.221831 7.156036 8.983368 7.288624 9.422256 9.966804 10.759994 7.854505 11.230455 11.583490 3.710876 3.784937 2.674437 2.889457 0.000000 7.492126 7.409118 2.189089 2.763483 2.776202 4.141040 1.095752 3.467626 4.086065 4.572932 5.243205 5.226378 6.607919 8.649563 7.308257 8.848276 9.802377 10.155724 7.875522 10.988155 11.143376 2.477074 3.135535 3.278785 2.437826 1.769159 0.000000 7.684679 7.140932 2.187723 2.777649 3.487511 4.220551 1.095786 2.737138 4.719470 4.966275 5.093454 6.015069 6.517259 8.482508 6.762327 8.898680 9.534020 10.276905 7.050539 10.822052 11.150035 3.031246 2.584822 3.839767 3.674780 1.771257 1.768654 0.000000 7.533697 6.255161 2.189543 3.500699 2.808145 4.109053 2.719178 1.096098 3.690511 4.195065 5.077507 4.616203 6.107332 7.519784 5.501193 8.263836 8.255892 9.596440 6.100338 9.577872 10.172552 4.329722 3.746618 2.474863 3.703329 2.513592 3.742004 3.050144 0.000000 6.797033 5.496056 2.189500 2.776415 3.502285 3.485477 2.755331 1.096019 4.187742 4.159976 4.120393 5.454097 5.288241 6.853178 4.731516 7.599096 7.668300 8.987147 4.984776 9.033536 9.611607 3.745968 2.523919 3.693904 4.328680 3.120303 3.764232 2.542306 1.768213 0.000000 5.954917 4.504480 2.208230 2.839726 2.802451 2.837434 3.474134 1.094445 2.958750 2.960908 3.606834 4.040371 4.457099 5.763176 3.766490 6.555901 6.504707 7.887664 4.508428 7.831476 8.432050 3.866597 3.132387 2.930227 3.859081 3.754167 4.349133 3.766459 1.763400 1.766965 0.000000 3.239072 3.091704 3.970629 3.509789 3.478044 2.192439 5.428638 4.358045 2.090133 1.085939 2.686522 2.668373 2.620613 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5.709124 2.221701 2.843083 2.813313 2.836112 3.511412 1.104849 2.929295 2.928802 3.697769 3.997172 4.614210 6.735212 6.179973 6.613120 8.018347 7.780107 7.105912 8.998861 8.899651 3.872678 3.167359 3.019069 3.878353 3.805622 4.390485 3.797114 1.786359 1.787704 0.000000 2.452075 4.330568 4.009318 3.533293 3.507199 2.209581 5.477879 4.354792 2.123721 1.094026 2.836429 2.688734 2.977920 4.918321 5.461017 4.265012 6.327772 5.256998 6.084455 7.024888 6.579815 3.920380 4.355793 4.225580 4.032136 6.063209 5.703044 6.089415 5.085191 5.060623 3.666720 0.000000 3.829687 2.642774 3.984670 2.575465 4.856453 2.109806 4.936535 4.293248 4.590683 3.470881 1.095705 5.961223 2.122888 4.045560 2.563079 4.629403 5.137586 6.033894 3.063601 6.418494 6.798145 3.037372 2.221182 5.818360 5.268168 5.935337 5.169718 4.827701 5.398067 4.113334 4.108775 3.902032 0.000000 5.920280 7.764017 4.316041 4.832454 2.797935 4.534753 5.244782 5.025123 2.160517 3.294996 5.788246 1.107384 6.390026 8.429680 8.715810 7.712591 9.833468 8.532932 9.114129 10.485633 9.912391 4.833698 5.921888 2.823546 2.786530 5.301678 5.238889 6.276621 5.124815 6.085490 4.822701 3.538749 6.623837 0.000000 4.496010 6.677191 4.751790 4.938706 3.528038 4.106498 6.035044 5.148434 2.184577 2.663834 5.096301 1.102051 5.339976 7.128795 7.826328 6.243640 8.510786 6.937277 8.388037 9.026394 8.339880 5.159789 5.958639 3.755030 3.887736 6.263509 6.193745 6.923344 5.444348 6.142242 4.579266 2.366798 6.097327 1.793599 0.000000 5.664425 7.564557 4.174847 4.911946 2.895511 4.484300 5.314012 4.309876 2.157032 3.213364 5.681019 1.108505 6.205243 8.191359 8.554033 7.442704 9.591302 8.235884 9.236585 10.215311 9.618254 5.296835 5.884232 2.596194 3.484656 5.256360 5.664391 6.234115 4.266069 5.394526 3.873506 3.396423 6.553367 1.766625 1.791799 0.000000 4.676175 2.098781 7.421705 6.122266 8.258091 5.357735 8.390867 7.332353 7.700188 6.380512 3.969181 8.844049 3.341936 2.624963 1.102167 3.988405 2.660171 5.030678 2.193091 4.029912 5.027920 6.572005 5.628295 9.149037 8.757002 9.351694 8.690038 8.105596 8.391811 6.945929 6.886267 6.300878 3.567275 9.651228 8.661667 9.374234 0.000000 4.409394 2.117817 5.778017 4.490361 6.747310 3.963024 6.664011 5.745075 6.399426 5.183393 2.677958 7.687250 2.689742 3.363571 1.101668 4.438995 4.011743 5.738730 2.198547 5.395900 6.122617 4.992202 3.899130 7.638170 7.240832 7.632694 6.985313 6.346719 6.820424 5.317121 5.445455 5.367908 1.998669 8.450223 7.691616 8.199475 1.762101 0.000000 4.861433 2.859278 9.020312 7.700106 9.606703 6.667498 10.124653 8.987619 8.782674 7.399551 5.296498 9.702459 4.205313 2.196769 2.789784 3.456211 1.093220 3.966725 3.284215 2.172912 3.452498 8.058560 7.406848 10.508867 10.068856 11.079605 10.356664 9.974748 10.035159 8.758481 8.391749 7.022081 5.209208 10.508914 9.288424 10.288902 2.138222 3.767319 0.000000 3.117728 4.548999 8.928639 8.059962 8.710708 6.546904 10.401844 8.898850 7.326801 6.207542 5.881162 7.447316 4.556946 3.465928 5.935808 2.185567 3.967225 1.093538 6.651633 3.455680 2.184864 8.442238 8.429742 9.374597 9.219074 11.097386 10.650379 10.754185 9.704975 9.252669 7.967215 5.222728 6.676776 8.251872 6.575863 7.937918 6.049303 6.610406 5.060233 0.000000 4.746830 2.821343 6.288757 4.740589 6.988668 4.289634 7.010629 6.856665 6.609397 5.421371 3.177198 7.840760 3.223694 3.841044 2.201381 4.795964 4.431608 6.020340 1.103480 5.715820 6.398312 4.660769 4.410854 8.050960 7.108195 8.091438 6.926078 6.862816 7.953720 6.655164 6.707472 5.567930 2.626086 8.352458 7.779226 8.631375 3.116484 2.567523 4.215775 6.849263 0.000000 5.919519 3.465626 7.450558 5.968244 8.367561 5.636051 8.070052 7.786801 8.077802 6.870982 4.402815 9.364040 4.329443 4.310176 2.174005 5.577766 4.423188 6.699883 1.103758 5.753790 6.757969 6.036090 5.371100 9.380037 8.580393 9.142018 8.092363 7.707811 8.878219 7.360425 7.654276 7.025192 3.634445 9.951588 9.322170 10.062752 2.519130 2.528452 3.790278 7.672858 1.786692 0.000000 4.990149 2.799382 7.841474 6.324476 8.470677 5.615004 8.687563 8.244549 7.886049 6.583890 4.330582 8.986119 3.784949 3.195725 2.198404 4.366782 3.232493 5.330386 1.103317 4.421667 5.335832 6.343083 6.011438 9.509939 8.664052 9.747981 8.663266 8.535157 9.348505 8.029159 7.930921 6.476701 3.965665 9.575999 8.745074 9.761742 2.558270 3.118033 2.826904 6.292053 1.787030 1.785470 0.000000 5.683275 4.690312 10.838004 9.609375 11.180838 8.362898 12.090601 10.754186 10.117282 8.758791 7.116648 10.751023 5.787608 3.414858 5.133847 3.883076 2.164469 3.446090 5.592941 1.094052 2.177565 9.971041 9.493788 12.021421 11.666806 12.987624 12.330250 12.070558 11.741964 10.670996 9.997257 8.114083 7.301325 11.575664 10.118125 11.305729 4.552561 6.097604 2.489089 4.352057 6.388495 6.186269 4.906215 0.000000 5.053447 5.319214 10.813930 9.767530 10.825617 8.328751 12.220134 10.730458 9.540413 8.301567 7.352515 9.834584 5.929400 3.908839 6.327873 3.405522 3.449931 2.170932 6.924390 2.180612 1.093833 10.140377 9.919516 11.561970 11.328194 13.008953 12.467335 12.410474 11.616774 10.887687 9.836457 7.425297 7.881737 10.646265 9.018110 10.339046 6.053294 7.204681 4.345302 2.511146 7.441335 7.771940 6.308066 2.501974 0.000000 0.5833009 0.1408265 0.1190478 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= 257 257 258 259 259 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 15931 NPrTT= 79118 LenC2= 13631 LenP2D= 42141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.98D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 254 254 254 254 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1189.32950281700 -1188.84001130700 0.489491510003 -1189.36593254785 -0.525921240855 -1189.34079403288 0.025138514972 -1189.76942161679 -0.428627583905 -1189.80520403733 -0.035782420542 -1189.81106753700 -0.005863499674 -1189.81201708731 -0.000949550305 -1189.81209489881 -0.000077811500 -1189.81211157132 -0.000016672512 -1189.81222471758 -0.000113146257 -1189.81222278775 0.000001929822 -1189.81222564654 -0.000002858784 -1189.81222570045 -0.000000053912 -1189.81222576722 -0.000000066774 -1189.81222577414 -0.000000006911 -1189.81222577441 -0.000000000271 -1189.81222577443 -0.000000000025 -1189.81222577446 -0.000000000025 -1189.81222577 19 1.186222554549e+03 -6.382246080911e+03 2.196025276569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 2818572288 MDV= 2187804341 LenX= 2187804341 LenY= 2187733144 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53694895e+00 3.20423213e-01 3.89467136e-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 16 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 1 1 1 1 0.000527988 -0.044764346 -0.057809026 -0.024557331 0.019215424 0.050478461 0.005447384 0.001033076 0.001536988 -0.002158754 0.001058222 0.000876418 -0.007602137 0.005744770 -0.001875126 0.021388783 -0.013152455 0.013208149 -0.001520431 -0.001208385 -0.001843618 -0.001545683 -0.001232387 -0.000636657 0.020621016 -0.009912592 0.012542761 -0.013433288 0.006530437 -0.007540778 -0.023887391 0.018906254 -0.015937183 -0.005505445 0.002429717 -0.002038852 0.093988149 0.004233134 -0.042438017 -0.034307417 0.011018084 0.031592460 0.015243124 0.015438239 0.020053991 -0.032702876 -0.010788562 0.005059646 -0.006508662 0.002361187 0.005806131 0.000789771 -0.002946883 -0.004173043 -0.004457405 0.007138529 -0.003775057 0.002121923 0.010310883 0.011828467 -0.008114215 -0.012219680 -0.010393730 0.003242462 -0.004697027 -0.004341344 -0.000311991 0.004904521 -0.002232634 0.003750236 -0.001798898 0.004970925 0.005489849 -0.004345106 -0.004472140 0.003967623 -0.000098346 0.004552496 0.002077500 -0.004450024 -0.004985985 0.000611626 0.006108039 -0.001915311 0.004474836 -0.000406121 0.003543799 0.000592689 0.005736055 -0.002996962 -0.007390484 -0.002113215 0.003359485 -0.008318965 -0.003072595 0.000555533 -0.000111782 0.005519906 -0.005252666 0.005915221 -0.005740619 0.000347278 -0.005308452 -0.002330762 0.000206995 0.004774816 -0.000558813 0.006837299 -0.006226916 -0.004395901 0.002334416 0.004450904 -0.004619314 -0.005357961 0.003383359 0.004085341 0.003026482 -0.001167362 -0.003856121 -0.004177484 0.003473838 0.001786659 -0.004745953 0.002015919 0.003275318 0.003454505 -0.006174421 0.002881842 -0.000074017 -0.002888774 0.001418623 0.003476657 -0.004148836 -0.002426108 -0.000635800 0.093988149 0.014639981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1189.85548155580 -1189.85553017925 -0.000048623446 -1189.85561884422 -0.000088664972 -1189.85561930347 -0.000000459253 -1189.85561957313 -0.000000269662 -1189.85561975948 -0.000000186346 -1189.85561980233 -0.000000042850 -1189.85561980541 -0.000000003077 -1189.85561980593 -0.000000000525 -1189.85561980603 -0.000000000100 -1189.85561980602 0.000000000008 -1189.85561981 11 1.184585687914e+03 -6.263025962204e+03 2.137827930829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 2818572288 MDV= 2187804341 LenX= 2187804341 LenY= 2187733144 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.264540 -14.214980 -10.133506 -10.092824 -10.078326 -10.077267 -10.066044 -10.055061 -10.045805 -10.042054 -10.041313 -10.032593 -10.031498 -10.024696 -10.024033 -10.014846 -10.012860 -10.010255 -10.001978 -9.977112 -9.976573 -7.865987 -5.888282 -5.883534 -5.876506 -1.064224 -0.921553 -0.908908 -0.892282 -0.854469 -0.832148 -0.828020 -0.816197 -0.798994 -0.763280 -0.738016 -0.729259 -0.721203 -0.711649 -0.705107 -0.677696 -0.658939 -0.634902 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22.555280 22.555907 22.568110 22.585969 22.641714 22.647115 22.655735 31.385775 191.724575 121.095558 22.045063 15.955432 15.954280 15.958259 15.952581 15.955327 15.956196 15.952735 15.954523 15.954996 15.955659 15.955948 15.952468 15.960568 15.955342 15.956827 15.955336 15.954977 15.956214 15.956127 18.392337 17.453524 17.459428 17.471688 1.854481 1.669098 1.540839 1.667615 1.527727 1.449141 1.634109 1.642071 1.771961 1.672906 1.444473 1.386080 1.526459 1.337130 1.601609 1.546060 1.532290 1.472042 1.430383 1.409167 1.395095 1.169130 1.302890 1.262284 1.234446 1.223282 1.319792 1.289151 1.097617 1.234927 1.152736 1.030303 1.326070 1.206104 1.294175 1.282932 1.192055 1.074679 1.337118 1.282455 1.175419 1.284499 1.115159 1.464970 1.299839 1.086920 1.175260 1.354353 1.408282 1.363251 1.301591 1.332278 1.205532 1.449060 1.382163 1.626337 1.448484 1.605015 2.104593 1.673908 2.447444 1.538833 1.505024 1.382968 1.528640 1.505130 1.226401 1.218480 1.232901 1.464641 1.328744 1.197220 1.248229 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2.931226 2.896417 2.836347 2.697087 2.669968 2.705436 2.685338 2.611618 2.819279 2.675817 2.772534 2.827669 2.696317 2.695116 2.658546 2.667469 2.822801 2.798320 2.714496 2.922768 2.911179 2.812096 2.597460 2.791337 2.778984 2.844529 2.911469 2.857286 2.903885 2.954135 2.905457 4.023513 13.833261 13.880705 13.862542 29.878040 57.407685 57.411428 57.409682 57.406931 57.409322 57.406349 57.410482 57.405563 57.380809 57.389356 57.394618 57.398762 57.396396 57.399097 57.403686 57.378640 57.399571 57.385165 57.390245 80.069784 495.471172 1.184585687914D+03 PT19462.800S Wed Aug 9 02:52:06 2017 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 S 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 H H H H 0.516103 -0.022622 0.308060 -0.633861 -0.566232 0.614153 -0.740081 -0.741811 0.453999 -0.608510 -0.469944 -0.819213 -0.288987 0.601209 -0.404319 -0.418962 -0.343909 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0.89822 0.90429 0.91640 0.94006 0.95565 0.95791 0.97393 0.97819 0.98200 0.99333 1.00283 1.00334 1.01254 1.02737 1.04148 1.04622 1.06174 1.06497 1.07012 1.08429 1.11145 1.11658 1.16834 1.17327 1.17895 1.18622 1.19852 1.28013 1.29679 1.32669 1.34907 1.35116 1.44391 4.95553 5.01189 5.20461 7.43875 22.16949 22.24289 22.37058 22.39143 22.41525 22.44289 22.44551 22.47621 22.49706 22.52102 22.52469 22.54925 22.55528 22.55591 22.56811 22.58597 22.64171 22.64711 22.65574 31.38578 191.72458 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 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|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 0.74110 1.22723 0.97952 1.00453 1.10291 0.88480 1.79192 1.79489 1.80745 0.21103 0.21063 0.20893 0.62527 0.66406 0.82049 0.37280 0.45162 0.82353 1.15922 0.83093 0.82697 0.74152 0.97228 0.98522 1.11069 0.07597 0.10169 0.39104 1.17439 0.81405 0.72456 0.48997 0.85280 0.84200 0.86327 -0.00604 0.00762 -0.05180 1.17426 0.81406 0.71968 0.72518 0.86290 0.90318 0.91273 0.08903 0.20463 0.23093 1.17426 0.81407 0.72153 0.70135 0.88085 0.88209 0.92050 0.14174 0.09011 0.24590 1.17452 0.81373 0.76930 0.42264 0.92416 0.92462 0.68174 -0.15100 -0.25705 0.15789 1.17425 0.81426 0.72343 0.72202 0.88285 0.91035 0.91569 0.16440 0.20650 0.21343 1.17424 0.81428 0.72227 0.71521 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-0.00674 0.21836 1.17443 0.81414 0.75969 0.54403 0.93238 0.91927 0.74644 0.09467 0.01549 0.22283 0.50501 0.24600 0.51250 0.25337 0.50819 0.24666 0.50303 0.24719 0.50894 0.26060 0.51031 0.27444 0.50941 0.26589 0.50964 0.26202 0.50983 0.26886 0.51155 0.26319 0.51657 0.24364 0.51312 0.24480 0.50224 0.24522 0.50920 0.24804 0.50070 0.24469 0.51293 0.23665 0.51368 0.23981 0.51243 0.22879 0.51004 0.22282 0.50866 0.25254 0.50551 0.24306 0.50784 0.24795 0.51135 0.23105 0.51100 0.22781 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 S 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 H H H H 0.277274 -0.195538 0.289194 -0.636588 -0.572403 0.539446 -0.727176 -0.717225 0.444992 -0.529880 -0.354013 -0.815727 -0.029743 0.606552 -0.394902 -0.338263 -0.329925 -0.271267 -0.642129 -0.210542 -0.223364 0.248992 0.234131 0.245156 0.249779 0.230459 0.215254 0.224706 0.228337 0.221315 0.225256 0.239791 0.242076 0.252541 0.242760 0.254603 0.250418 0.246510 0.258780 0.267141 0.238795 0.251431 0.244211 0.257596 0.261188 1.00000 -3.63381240e-01 4.21572766e-01 3.42322853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9236 1.0715 0.8701 1.6608 -55.3839 -97.7199 -133.1692 -12.6874 -6.4973 -3.0145 40.0404 -2.2956 -37.7449 -12.6874 -6.4973 -3.0145 -99.1907 9.8577 -125.5373 -22.6694 -32.4211 4.3533 4.8202 4.1824 -31.5721 7.7289 -7307.9628 -1936.9857 -606.8590 228.0278 -19.8488 216.6575 92.5287 222.9042 115.3235 -1597.6807 -1666.9623 -464.4109 -0.2775 47.9755 115.4228 0 -1189.8556198 5.676E-9 1.392E-5 29.7690873,-1.7066972,-28.06239,-9.4327493,-4.830592,-2.2411804 C01 [X(C19H24N1S1)] -0.5340513 0.4403065 -0.1973575 @ -0.000000936 0.000006203 -0.000003051 -0.000044716 -0.000032984 -0.000012549 0.000006393 -0.000007434 -0.000002299 -0.000004405 0.000004217 0.000012109 -0.000019234 0.000010324 -0.000012318 -0.000034002 0.000005917 -0.000042455 0.000007873 0.000010028 -0.000006222 -0.000018034 -0.000007103 0.000002300 0.000001419 0.000008003 0.000071240 0.000006773 0.000007865 0.000004311 0.000035521 0.000007387 -0.000007180 0.000003297 0.000004359 -0.000012411 0.000017024 -0.000011110 0.000051048 0.000050585 -0.000002976 0.000002889 -0.000009081 0.000037072 -0.000008473 -0.000024232 0.000003886 -0.000005852 -0.000023185 -0.000010608 0.000009890 0.000004309 -0.000003355 -0.000001680 0.000001360 -0.000007152 -0.000006824 0.000006712 0.000000040 -0.000000699 0.000001117 -0.000005040 -0.000011308 0.000005855 -0.000010913 0.000009447 0.000000247 0.000000831 0.000005119 -0.000005047 0.000002765 0.000001383 0.000007392 0.000007598 -0.000007870 0.000005177 0.000007553 0.000000720 0.000009008 0.000002311 0.000008501 0.000002075 0.000000559 -0.000005437 0.000002320 0.000001972 0.000000209 -0.000006871 0.000002063 0.000002675 0.000002388 -0.000004228 -0.000001974 0.000004540 -0.000004978 -0.000006138 0.000008929 -0.000015645 -0.000003869 0.000007712 -0.000005161 -0.000006630 0.000004869 0.000007593 -0.000007778 -0.000000778 0.000015896 -0.000008072 -0.000005176 -0.000001624 0.000002841 -0.000010718 -0.000003054 -0.000003368 0.000000318 -0.000007715 -0.000002720 0.000000302 -0.000001451 -0.000004708 -0.000007180 0.000003679 -0.000001555 -0.000002631 -0.000000571 0.000002896 0.000015312 -0.000003489 0.000011305 -0.000003151 -0.000009889 -0.000004299 0.000000547 -0.000001643 -0.000001143 274.2749999999998 AuxInfo=1/0/N:19,12,7,8,15,20,21,17,18,10,11,5,4,9,6,14,16,13,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:45SNCCCC3CCC3C3C3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s6s9;s6;s9;s1s2s11;s2;s2;s1s14;s14;s16;s15;s17;s18s20;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;s15;s15;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000112663 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H24NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2749999999998 1 1 AuxInfo=1/0/N:19,12,7,8,15,20,21,17,18,10,11,5,4,9,6,14,16,13,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:45SNCCCC3CCC3C3C3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s6s9;s6;s9;s1s2s11;s2;s2;s1s14;s14;s16;s15;s17;s18s20;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;s15;s15;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2373.inp" -scrdir="/scratch/" chk=000112663-Freq.chk nprocshared=8 mem=21GB #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 000112663 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 32 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 1 1 1 1 31.9720718 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 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 1 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 (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| 0.000449 0.000069 0.090284 0.025699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.321559e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1750.7566855507 266 612 266 80 80 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 0 274.2749999999998 AuxInfo=1/0/N:19,12,7,8,15,20,21,17,18,10,11,5,4,9,6,14,16,13,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:45SNCCCC3CCC3C3C3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s6s9;s6;s9;s1s2s11;s2;s2;s1s14;s14;s16;s15;s17;s18s20;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;s15;s15;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.634678 0.000000 5.853056 6.225623 0.000000 4.943248 4.941914 1.557823 0.000000 5.773215 6.748454 1.555423 2.511449 0.000000 3.429571 3.816542 2.581590 1.522822 2.955021 0.000000 7.300648 7.413421 1.547124 2.532274 2.535907 3.914314 0.000000 5.949301 6.289822 1.551265 2.555457 2.551995 3.129823 2.527428 0.000000 4.527186 5.951748 2.580820 2.882811 1.513539 2.482305 3.899046 3.218584 0.000000 3.250387 4.576411 2.929086 2.527038 2.531903 1.445712 4.385052 3.433151 1.386482 0.000000 2.881453 2.472562 3.786590 2.496020 4.353042 1.404298 4.992752 4.091515 3.796965 2.543005 0.000000 5.068483 6.963055 3.929525 4.383848 2.575061 3.865848 5.109774 4.393713 1.504821 2.521102 5.063811 0.000000 1.808796 1.381058 5.080587 3.885085 5.447717 2.575795 6.373135 5.227056 4.580298 3.200483 1.423654 5.586599 0.000000 2.668592 1.421114 7.433178 6.216073 7.790170 4.948593 8.703104 7.439787 6.804260 5.425671 3.720583 7.602679 2.372927 0.000000 4.088997 1.493952 6.502716 5.135098 7.304234 4.388154 7.465117 6.570172 6.776068 5.466433 2.995116 7.963086 2.533033 2.534339 0.000000 1.815158 2.363667 7.425239 6.364576 7.511599 4.925489 8.816958 7.433760 6.324449 5.011110 3.980090 6.872714 2.568771 1.418675 3.766569 0.000000 4.024218 2.541010 8.739165 7.478721 9.171295 6.290471 9.952863 8.705157 8.214970 6.834287 4.996188 9.011131 3.727424 1.414357 3.046587 2.453568 0.000000 2.890137 3.690311 8.696325 7.701110 8.658856 6.228354 10.124414 8.664608 7.370253 6.133871 5.364349 7.706539 3.964530 2.471114 4.992873 1.404643 2.873689 0.000000 4.877742 2.523202 6.977328 5.470643 7.742985 4.910952 7.761516 7.344323 7.297709 6.034588 3.626568 8.509046 3.370619 3.374937 1.541060 4.562800 3.688373 5.714000 0.000000 4.590351 3.778562 9.836880 8.637318 10.128037 7.345766 11.123744 9.772032 9.039107 7.687185 6.142448 9.657575 4.777720 2.422279 4.450037 2.789091 1.409042 2.461460 5.020646 0.000000 4.152691 4.225918 9.823459 8.738842 9.908188 7.325155 11.205350 9.759073 8.677374 7.395145 6.299457 9.087915 4.876658 2.815090 5.251452 2.410131 2.465911 1.412578 5.887987 1.419568 0.000000 5.373370 5.366243 2.177666 1.112199 2.761470 2.142068 2.694902 3.503988 3.201919 2.965708 3.019160 4.609789 4.348672 6.620276 5.517291 6.773252 7.856925 8.091771 5.552301 9.011405 9.119230 0.000000 5.357444 4.812777 2.194724 1.105983 3.483522 2.173087 2.784629 2.783296 3.925537 3.436895 2.592752 5.429764 4.000056 6.182863 4.698544 6.561151 7.332947 7.945332 5.044569 8.585692 8.856048 1.777258 0.000000 6.543785 7.656870 2.201871 3.484406 1.107862 3.927508 2.875161 2.722046 2.154135 3.364115 5.306006 2.683205 6.348087 8.656887 8.239889 8.306561 10.044885 9.396622 8.768353 10.960286 10.677777 3.806911 4.348050 0.000000 6.302545 7.232888 2.191735 2.861886 1.113609 3.465726 2.647970 3.499605 2.131282 3.104294 4.831129 2.963973 5.952271 8.286410 7.741193 8.025746 9.654655 9.169907 7.972956 10.620961 10.412275 2.658730 3.852035 1.764991 0.000000 8.039017 8.340403 2.196909 3.504956 2.781956 4.755708 1.105431 2.790109 4.259279 4.996386 5.913523 5.244370 7.251107 9.592623 8.454128 9.621593 10.868654 10.889797 8.824085 12.003029 12.017795 3.711944 3.810147 2.678706 2.924090 0.000000 7.555806 7.663751 2.209881 2.771079 2.805436 4.173352 1.106376 3.507980 4.130193 4.627858 5.245248 5.291801 6.628495 8.951903 7.699571 9.069642 10.194426 10.374821 7.786353 11.367440 11.453384 2.464316 3.122645 3.289835 2.460002 1.787363 0.000000 7.648603 7.397009 2.200467 2.813677 3.509523 4.265643 1.105521 2.760945 4.749712 5.010341 5.106094 6.051023 6.509814 8.748823 7.241100 9.026413 9.914707 10.377547 7.538539 11.154503 11.365787 3.078982 2.611434 3.865962 3.701727 1.782033 1.789367 0.000000 6.836722 7.347551 2.196290 3.519866 2.822459 4.134575 2.756258 1.105102 3.671248 4.199057 5.167497 4.581670 6.260744 8.453302 7.656997 8.368594 9.726478 9.545867 8.448830 10.752287 10.676766 4.346268 3.792481 2.541184 3.747308 2.560174 3.791296 3.073911 0.000000 6.316453 6.210467 2.198712 2.802943 3.518357 3.512768 2.781312 1.105559 4.188064 4.164282 4.173420 5.444223 5.334424 7.432828 6.256613 7.622333 8.600887 8.901100 7.054785 9.746439 9.883357 3.784497 2.574469 3.764028 4.352657 3.158728 3.795566 2.555345 1.781611 0.000000 5.130890 5.709124 2.221702 2.843083 2.813313 2.836112 3.511412 1.104848 2.929296 2.928803 3.697769 3.997173 4.614210 6.735211 6.179973 6.613120 8.018347 7.780108 7.105912 8.998860 8.899651 3.872678 3.167358 3.019069 3.878354 3.805622 4.390485 3.797115 1.786360 1.787704 0.000000 2.452075 4.330568 4.009319 3.533293 3.507199 2.209582 5.477879 4.354792 2.123721 1.094026 2.836429 2.688734 2.977920 4.918321 5.461017 4.265012 6.327772 5.256998 6.084456 7.024888 6.579814 3.920380 4.355793 4.225581 4.032137 6.063209 5.703045 6.089416 5.085191 5.060624 3.666720 0.000000 3.829687 2.642774 3.984671 2.575465 4.856453 2.109806 4.936535 4.293248 4.590682 3.470881 1.095705 5.961223 2.122888 4.045560 2.563079 4.629403 5.137586 6.033894 3.063602 6.418493 6.798145 3.037372 2.221182 5.818361 5.268169 5.935337 5.169718 4.827702 5.398067 4.113334 4.108774 3.902032 0.000000 5.920280 7.764017 4.316041 4.832455 2.797935 4.534753 5.244782 5.025123 2.160517 3.294997 5.788247 1.107384 6.390026 8.429680 8.715810 7.712592 9.833469 8.532933 9.114130 10.485633 9.912391 4.833698 5.921888 2.823546 2.786530 5.301678 5.238889 6.276622 5.124815 6.085491 4.822702 3.538749 6.623837 0.000000 4.496009 6.677191 4.751790 4.938706 3.528038 4.106498 6.035044 5.148434 2.184578 2.663834 5.096301 1.102051 5.339976 7.128794 7.826328 6.243640 8.510786 6.937278 8.388037 9.026393 8.339880 5.159789 5.958639 3.755030 3.887736 6.263510 6.193745 6.923344 5.444348 6.142243 4.579266 2.366798 6.097327 1.793599 0.000000 5.664425 7.564557 4.174846 4.911945 2.895511 4.484299 5.314012 4.309876 2.157032 3.213364 5.681018 1.108505 6.205243 8.191359 8.554033 7.442704 9.591302 8.235884 9.236585 10.215310 9.618253 5.296834 5.884231 2.596193 3.484656 5.256360 5.664391 6.234115 4.266069 5.394526 3.873507 3.396423 6.553366 1.766625 1.791800 0.000000 4.676175 2.098781 7.421705 6.122265 8.258091 5.357735 8.390867 7.332352 7.700188 6.380512 3.969181 8.844048 3.341936 2.624963 1.102167 3.988405 2.660171 5.030678 2.193091 4.029912 5.027920 6.572005 5.628296 9.149037 8.757003 9.351693 8.690038 8.105596 8.391811 6.945929 6.886266 6.300878 3.567275 9.651228 8.661666 9.374233 0.000000 4.409395 2.117817 5.778018 4.490361 6.747310 3.963024 6.664012 5.745075 6.399426 5.183394 2.677959 7.687250 2.689743 3.363571 1.101668 4.438995 4.011743 5.738730 2.198547 5.395900 6.122617 4.992203 3.899131 7.638171 7.240833 7.632695 6.985313 6.346720 6.820425 5.317121 5.445455 5.367909 1.998669 8.450224 7.691617 8.199475 1.762100 0.000000 4.861434 2.859278 9.020313 7.700106 9.606704 6.667498 10.124653 8.987619 8.782675 7.399551 5.296498 9.702460 4.205314 2.196770 2.789784 3.456212 1.093220 3.966726 3.284215 2.172913 3.452498 8.058560 7.406849 10.508867 10.068857 11.079605 10.356664 9.974749 10.035159 8.758481 8.391749 7.022081 5.209208 10.508914 9.288424 10.288902 2.138222 3.767319 0.000000 3.117728 4.548999 8.928640 8.059962 8.710709 6.546904 10.401844 8.898850 7.326802 6.207541 5.881162 7.447316 4.556946 3.465928 5.935808 2.185567 3.967225 1.093538 6.651633 3.455680 2.184864 8.442238 8.429742 9.374597 9.219074 11.097387 10.650380 10.754185 9.704975 9.252669 7.967215 5.222728 6.676776 8.251873 6.575863 7.937918 6.049303 6.610406 5.060233 0.000000 4.746830 2.821342 6.288757 4.740588 6.988668 4.289634 7.010630 6.856665 6.609397 5.421371 3.177198 7.840760 3.223694 3.841044 2.201381 4.795964 4.431608 6.020341 1.103480 5.715820 6.398312 4.660769 4.410854 8.050960 7.108195 8.091437 6.926078 6.862816 7.953720 6.655164 6.707471 5.567930 2.626086 8.352458 7.779226 8.631375 3.116483 2.567523 4.215775 6.849263 0.000000 5.919520 3.465626 7.450559 5.968244 8.367561 5.636051 8.070052 7.786800 8.077801 6.870982 4.402815 9.364040 4.329443 4.310177 2.174005 5.577767 4.423188 6.699884 1.103758 5.753790 6.757969 6.036090 5.371100 9.380037 8.580393 9.142017 8.092363 7.707811 8.878219 7.360424 7.654276 7.025192 3.634445 9.951588 9.322170 10.062752 2.519129 2.528452 3.790278 7.672859 1.786692 0.000000 4.990150 2.799382 7.841475 6.324477 8.470678 5.615005 8.687564 8.244549 7.886049 6.583890 4.330582 8.986120 3.784949 3.195726 2.198405 4.366782 3.232494 5.330386 1.103317 4.421668 5.335832 6.343083 6.011439 9.509940 8.664053 9.747981 8.663266 8.535157 9.348506 8.029159 7.930922 6.476702 3.965665 9.575999 8.745074 9.761742 2.558270 3.118033 2.826904 6.292053 1.787030 1.785470 0.000000 5.683275 4.690311 10.838004 9.609374 11.180838 8.362898 12.090601 10.754185 10.117282 8.758790 7.116647 10.751022 5.787608 3.414857 5.133847 3.883075 2.164469 3.446089 5.592941 1.094052 2.177565 9.971040 9.493788 12.021421 11.666806 12.987623 12.330249 12.070558 11.741964 10.670995 9.997257 8.114082 7.301325 11.575664 10.118124 11.305728 4.552561 6.097603 2.489089 4.352056 6.388495 6.186269 4.906216 0.000000 5.053448 5.319215 10.813931 9.767530 10.825618 8.328751 12.220135 10.730458 9.540413 8.301567 7.352515 9.834584 5.929401 3.908840 6.327874 3.405522 3.449931 2.170933 6.924391 2.180612 1.093833 10.140378 9.919517 11.561970 11.328194 13.008953 12.467335 12.410475 11.616774 10.887687 9.836457 7.425297 7.881738 10.646266 9.018110 10.339046 6.053294 7.204682 4.345302 2.511146 7.441336 7.771941 6.308067 2.501974 0.000000 C19H24NS(1+) 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 0 274.2749999999998 AuxInfo=1/0/N:19,12,7,8,15,20,21,17,18,10,11,5,4,9,6,14,16,13,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:45SNCCCC3CCC3C3C3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s6s9;s6;s9;s1s2s11;s2;s2;s1s14;s14;s16;s15;s17;s18s20;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s12;s12;s15;s15;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5833008 0.1408265 0.1190478 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= 15931 NPrTT= 79118 LenC2= 13631 LenP2D= 42141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.98D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 253 254 254 254 254 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1189.38229239675 -1188.64509159649 0.737200800265 -1189.42336237848 -0.778270781995 -1189.59283652484 -0.169474146360 -1189.82574040209 -0.232903877245 -1189.84754206236 -0.021801660278 -1189.85360544606 -0.006063383701 -1189.85520779730 -0.001602351233 -1189.85539756582 -0.000189768522 -1189.85541620794 -0.000018642118 -1189.85552201228 -0.000105804345 -1189.85552014263 0.000001869651 -1189.85552278150 -0.000002638867 -1189.85552269013 0.000000091366 -1189.85552282486 -0.000000134729 -1189.85552283670 -0.000000011834 -1189.85552283693 -0.000000000231 -1189.85552283697 -0.000000000046 -1189.85552283696 0.000000000017 -1189.85552284 19 1.184586166521e+03 -6.263026651609e+03 2.137828276700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285340. IVT= 235076 IEndB= 235076 NGot= 2818572288 MDV= 2187803897 LenX= 2187803897 LenY= 2187732700 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= 35511 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= 2818571568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063487. 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= 35511 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= 1.49D-14 1.00D-09 XBig12= 2.14D+03 4.27D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 3.85D+02 3.17D+00. 135 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.10D+00 8.10D-02. 135 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 3.43D-04 1.33D-03. 73 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 4.97D-08 1.61D-05. 6 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 6.53D-12 2.43D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.84D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 621 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 473.500 -18.312 238.141 -17.262 3.110 127.326 973.233 -96.269 486.720 -61.749 17.281 208.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3557.400S Wed Aug 9 03:07:41 2017 -88.26453 -14.21498 -10.13350 -10.09282 -10.07832 -10.07726 -10.06604 -10.05504 -10.04580 -10.04205 -10.04131 -10.03259 -10.03150 -10.02468 -10.02403 -10.01484 -10.01286 -10.01026 -10.00197 -9.97712 -9.97658 -7.86598 -5.88827 -5.88352 -5.87649 -1.06422 -0.92155 -0.90890 -0.89227 -0.85447 -0.83215 -0.82802 -0.81620 -0.79899 -0.76328 -0.73801 -0.72926 -0.72120 -0.71165 -0.70510 -0.67769 -0.65894 -0.63490 -0.61516 -0.60054 -0.58861 -0.57232 -0.56283 -0.54841 -0.54142 -0.53645 -0.53043 -0.52114 -0.51493 -0.51271 -0.50156 -0.49067 -0.48776 -0.47994 -0.47579 -0.46830 -0.46609 -0.45468 -0.45405 -0.44844 -0.44565 -0.44397 -0.43708 -0.43252 -0.43026 -0.42182 -0.41580 -0.40744 -0.40209 -0.38377 -0.38211 -0.37920 -0.36004 -0.34389 -0.31846 -0.23888 -0.16754 -0.16033 -0.15218 -0.14466 -0.10196 -0.08266 -0.05302 -0.03246 -0.02944 -0.02602 -0.01329 -0.01225 -0.00727 -0.00613 0.00552 0.01454 0.01605 0.02133 0.02438 0.02758 0.03197 0.03451 0.03621 0.03849 0.04384 0.04835 0.05186 0.05766 0.06100 0.06274 0.06802 0.07297 0.07789 0.08437 0.09091 0.09503 0.09997 0.10476 0.11050 0.11414 0.11765 0.12243 0.12532 0.13032 0.14109 0.14395 0.14850 0.14952 0.15769 0.15842 0.16575 0.16686 0.17064 0.17397 0.18094 0.18877 0.19950 0.20704 0.21060 0.21453 0.22220 0.22244 0.23077 0.23569 0.23840 0.24335 0.24729 0.25247 0.25545 0.26311 0.26679 0.27368 0.27855 0.28363 0.28639 0.29354 0.29904 0.30174 0.30364 0.31124 0.31538 0.32550 0.33218 0.34213 0.35237 0.36284 0.37400 0.37818 0.38318 0.38962 0.39705 0.40421 0.41359 0.42835 0.43159 0.45410 0.46414 0.46985 0.48038 0.48730 0.49164 0.50482 0.50871 0.51856 0.52953 0.55530 0.56695 0.57431 0.57808 0.60196 0.61373 0.67496 0.70416 0.72645 0.74092 0.75131 0.77686 0.78964 0.80307 0.81081 0.83312 0.84286 0.85185 0.86646 0.87630 0.87682 0.89161 0.89825 0.90429 0.91643 0.94014 0.95567 0.95792 0.97394 0.97822 0.98201 0.99335 1.00284 1.00334 1.01256 1.02738 1.04149 1.04623 1.06174 1.06495 1.07010 1.08429 1.11141 1.11657 1.16833 1.17329 1.17896 1.18622 1.19853 1.28009 1.29680 1.32668 1.34907 1.35116 1.44391 4.95555 5.01191 5.20461 7.43877 22.16950 22.24290 22.37059 22.39143 22.41525 22.44289 22.44551 22.47621 22.49705 22.52102 22.52469 22.54926 22.55528 22.55590 22.56811 22.58597 22.64173 22.64712 22.65574 31.38578 191.72459 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 S 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 H H H H 0.277004 -0.195621 0.289345 -0.636639 -0.572763 0.539413 -0.727143 -0.717216 0.445200 -0.529888 -0.353982 -0.815788 -0.029564 0.606764 -0.394802 -0.338190 -0.330115 -0.271311 -0.642075 -0.210533 -0.223367 0.248992 0.234105 0.245222 0.249821 0.230465 0.215262 0.224692 0.228329 0.221303 0.225244 0.239817 0.242115 0.252552 0.242763 0.254612 0.250367 0.246515 0.258816 0.267147 0.238773 0.251413 0.244176 0.257583 0.261189 1.00000 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 S N C C C C C C C C C C C C C C C C C C C 0.277004 -0.195621 0.289345 -0.153542 -0.077721 0.539413 -0.056725 -0.042340 0.445200 -0.290071 -0.111867 -0.065860 -0.029564 0.606764 0.102079 -0.338190 -0.071299 -0.004164 0.092287 0.047050 0.037822 1.00000 -5.68054000e-01 4.12608865e-01 -1.58825765e-01 4.73499979e+02 -1.83119908e+01 2.38141399e+02 -1.72623983e+01 3.11021403e+00 1.27326419e+02 -11.9187 -10.1117 -4.8955 -0.0016 -0.0010 0.0016 4.0328 29.6813 58.1927 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 -5.6349 29.5900 58.0934 63.7557 76.3681 92.8356 112.9670 142.7946 169.2229 178.2966 198.7914 199.4355 203.2762 211.1546 216.6112 236.7609 269.6449 279.8184 313.4686 324.5254 341.6931 392.2393 398.9813 413.8132 430.6736 433.9543 445.0464 470.6221 495.5689 506.2540 526.2020 530.3673 553.7612 585.5552 618.9419 652.2735 667.4949 689.6177 723.8284 764.0221 770.7956 786.1392 810.4679 835.2800 848.9727 858.6723 865.5132 889.7014 891.2513 911.1319 931.1065 939.1331 953.1827 960.2024 988.1244 999.1139 1002.7745 1022.4215 1024.1262 1025.6079 1030.1322 1046.0520 1088.4375 1132.2820 1136.1350 1142.4968 1150.9273 1159.8771 1182.9871 1188.3535 1220.7545 1247.2759 1251.2643 1277.9645 1290.4352 1293.8080 1297.7054 1315.2705 1334.7414 1342.1147 1371.7826 1384.9426 1389.7264 1394.8488 1400.5773 1403.4456 1403.7214 1426.5123 1433.9503 1445.0682 1450.2317 1452.6274 1454.8114 1463.3795 1469.5812 1470.2703 1481.4526 1483.1111 1485.1548 1486.6884 1514.1362 1562.2227 1592.7295 1596.2700 1597.2121 2938.1013 2948.3902 2970.2508 2974.5430 2981.7700 3001.8680 3015.0135 3035.6422 3041.2545 3047.3919 3070.0306 3074.5383 3079.3919 3080.5546 3088.7698 3099.2335 3104.4278 3112.6961 3134.3115 3148.4143 3156.6134 3164.5680 3174.4816 3187.3755 3.7928 4.2653 3.1464 3.8668 3.8597 3.3910 2.9058 1.2225 3.3115 4.1618 2.0593 1.1957 2.1514 2.1003 1.6469 1.4406 1.7113 3.9224 2.6708 2.4231 2.5571 2.3385 3.4204 4.3888 2.7575 3.1275 2.7073 3.8694 6.6135 3.5809 4.0672 4.3574 3.6015 2.8379 4.6682 5.1417 5.1394 5.6850 3.3198 1.3889 1.7587 2.6811 1.7477 1.8277 1.5681 1.3679 1.9826 2.1458 2.1026 2.3630 2.6353 1.4562 1.3676 2.0385 1.6185 1.3437 1.3855 2.0759 2.7259 1.6049 3.2133 2.9122 1.9520 1.7552 1.8296 1.5296 1.6465 1.5245 1.3537 1.5114 2.2845 1.9982 2.3450 1.4110 1.6946 1.7548 1.8474 2.4390 1.6635 1.5227 1.7309 1.2135 1.6504 1.6537 1.6188 1.5515 1.9442 1.1079 1.2820 1.3554 1.6304 1.4002 1.8339 1.0471 1.0754 1.0698 1.4732 1.1523 1.0590 1.0617 1.0875 5.9221 6.9922 6.3127 5.3641 1.0659 1.0648 1.0393 1.0362 1.0363 1.0362 1.0915 1.0944 1.0941 1.0615 1.0999 1.0996 1.0991 1.0993 1.1022 1.0991 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