Gaussian 09 GINC-KIMIK2131 CBGUSER 000044605 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:11,20,18,19,8,9,12,6,16,17,7,10,13,5,15,14,4,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,9.3,10.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7s8;s3;s5;s10;s1s12;s1s2s4;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27124.inp" -scrdir="/scratch/" chk=000044605.chk nprocshared=8 mem=31GB #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 000044605 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 13 14 14 5 7 10 14 15 39 6 11 21 8 22 23 9 24 25 9 26 27 28 29 12 30 31 32 33 34 13 35 36 37 38 16 17 18 40 19 41 20 42 20 43 44 1.4209 1.3745 1.225 1.4812 1.4736 1.4659 1.3813 1.4135 1.0171 1.5422 1.5354 1.0991 1.5232 1.0983 1.0969 1.5269 1.0924 1.0982 1.5206 1.0969 1.0955 1.0976 1.096 1.5254 1.0974 1.0951 1.0943 1.096 1.0957 1.5226 1.0943 1.0994 1.0966 1.0954 1.386 1.386 1.3949 1.0864 1.3949 1.0803 1.3947 1.0861 1.3949 1.0863 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 7 14 14 15 3 3 3 6 6 11 5 5 5 8 8 22 3 3 3 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 3 3 3 12 12 30 5 5 5 32 32 33 10 10 10 13 13 35 1 1 1 12 12 37 1 1 2 4 4 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 7 10 10 15 39 39 6 11 21 11 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 2 4 4 16 17 17 18 40 40 19 41 41 20 42 42 20 43 43 19 44 44 116.4755 111.1797 112.5275 109.133 128.0118 116.1737 115.8145 110.299 112.6837 109.4869 108.1265 108.244 107.8731 111.9315 109.888 110.018 109.1803 108.9059 106.7739 111.8097 112.5045 110.871 104.0906 109.6927 107.5843 110.1598 109.6024 110.0906 109.6885 110.1118 107.136 110.9924 109.7024 109.8369 109.6034 109.6593 106.9596 110.3072 111.2634 111.0336 109.6242 107.1868 107.2954 111.8575 110.6904 111.3876 106.543 108.461 107.6875 111.5258 114.5756 107.6738 111.8279 107.5185 103.0411 108.8667 109.3365 108.4795 110.0701 111.0426 109.0118 123.1149 109.1389 127.7462 119.347 119.3536 121.2994 119.3476 121.2441 119.4083 119.3415 124.9052 115.7533 120.0054 120.0018 119.9928 120.0022 120.0784 119.9194 120.0039 120.0039 119.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 15 15 39 39 14 14 39 39 3 3 3 11 11 11 21 21 21 3 3 3 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 10 10 10 35 35 35 36 36 36 4 4 17 17 4 4 16 16 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 43 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 14 14 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 37 38 2 4 6 11 21 6 11 21 9 24 25 9 24 25 12 30 31 12 30 31 1 2 1 2 16 17 16 17 8 22 23 8 22 23 8 22 23 32 33 34 32 33 34 32 33 34 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 13 35 36 13 35 36 13 35 36 1 37 38 1 37 38 1 37 38 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 44 -179.9942 -59.7127 59.0563 0.0005 179.9695 -57.6773 -178.6168 61.333 179.5536 58.614 -61.4362 58.8502 175.5703 -63.9029 -176.4464 -59.7264 60.8004 -177.5248 60.5863 -58.8484 58.5641 -63.3248 177.2405 179.9983 -0.0345 -0.0013 179.966 179.9964 -0.0356 -0.004 179.964 55.6181 -65.8681 176.846 179.2421 57.756 -59.5299 -64.1463 174.3675 57.0816 -69.9704 171.3808 51.5984 167.8572 49.2084 -70.574 51.0056 -67.6433 172.5744 -53.3438 67.4347 -174.9656 68.5491 -170.6724 -53.0727 -175.2118 -54.4333 63.1664 -56.4425 64.8302 -177.8752 -178.1443 -56.8716 60.423 66.979 -171.7483 -54.4537 53.0942 -68.2366 174.631 -67.6327 171.0365 53.9041 174.7034 53.3725 -63.7598 60.8912 -67.4171 178.6204 -176.256 55.4357 -58.5268 -60.1094 171.5823 57.6198 179.3591 59.5316 -61.2765 -50.8798 -170.7073 68.4846 61.5364 -58.2911 -179.0992 179.9819 -0.0229 0.0145 -179.9903 -179.9752 0.0135 -0.0078 179.9809 -0.0117 179.9955 179.993 0.0002 -0.0017 179.9987 -179.9914 0.009 0.0024 -179.9895 179.9953 0.0034 0.0043 179.9962 -179.9961 -0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 11461 LenP2D= 35726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.25D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00280 0.00365 0.00466 0.00569 0.00592 0.00714 0.00943 0.01507 0.01721 0.01776 0.01939 0.02030 0.02063 0.02156 0.02157 0.02158 0.02158 0.02180 0.02214 0.02220 0.02259 0.02291 0.03094 0.03725 0.04003 0.04037 0.04434 0.04536 0.04741 0.04869 0.04941 0.05130 0.05197 0.05290 0.05602 0.05661 0.05691 0.05777 0.06078 0.06272 0.06833 0.07099 0.07909 0.08016 0.08230 0.08329 0.08879 0.09401 0.09542 0.10689 0.10863 0.12062 0.12118 0.12910 0.13582 0.13982 0.15064 0.15796 0.15913 0.16000 0.16001 0.16004 0.16010 0.16025 0.16031 0.16076 0.17239 0.19904 0.20410 0.21385 0.21855 0.22002 0.22095 0.22859 0.23406 0.23747 0.24902 0.25620 0.25996 0.27530 0.28273 0.28999 0.29334 0.29696 0.30006 0.30671 0.31789 0.33009 0.33370 0.33844 0.33878 0.33958 0.33982 0.34004 0.34039 0.34068 0.34129 0.34138 0.34155 0.34170 0.34212 0.34291 0.34341 0.34423 0.34525 0.34871 0.35207 0.35241 0.35254 0.35273 0.35848 0.36635 0.38125 0.40111 0.42437 0.43202 0.44811 0.46168 0.46497 0.46603 0.48285 0.49446 0.51144 0.52126 0.90927 RFO step: Lambda=-1.44590658D-08. 1 2 0.00102871 0.00000056 0.00000022 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.81697 2.65934 2.37381 2.83717 2.81491 2.81337 2.62149 2.68607 1.93181 2.92994 2.91791 2.12596 2.91455 2.09452 2.09252 2.90930 2.08658 2.12325 2.91460 2.09759 2.09116 2.09247 2.09228 2.92385 2.11873 2.08433 2.08589 2.08836 2.08959 2.88923 2.08866 2.09146 2.08973 2.08381 2.68605 2.68424 2.66325 2.07442 2.66746 2.06343 2.67311 2.07058 2.67169 2.07102 2.06930 2.01259 1.94110 1.98388 1.93621 2.23267 2.00202 2.04849 1.91005 1.96018 1.91094 1.90769 1.87876 1.89441 1.96688 1.88497 1.89428 1.91305 1.92539 1.87667 1.95626 1.89418 1.92965 1.90911 1.90469 1.86775 1.91315 1.91225 1.92725 1.90961 1.93437 1.86661 1.92342 1.90049 1.90868 1.91425 1.93664 1.87950 1.97851 1.94799 1.88884 1.89742 1.88109 1.86545 1.97863 1.90946 1.92090 1.86804 1.89651 1.88762 1.94344 1.94747 1.89118 1.90953 1.91033 1.85968 1.85931 1.89970 1.90837 1.95562 1.95307 1.88687 2.17208 1.87909 2.23201 2.04773 2.14572 2.08973 2.09875 2.09196 2.09247 2.08112 2.08713 2.11493 2.10045 2.08457 2.09816 2.11710 2.07445 2.09164 2.07921 2.10092 2.10305 -3.08702 -0.97515 1.08254 0.02658 -3.11734 -1.00335 -3.12534 1.05206 3.07962 0.95763 -1.14815 1.04137 -3.13147 -1.08796 -3.01547 -0.90513 1.13839 -2.87412 1.25945 -0.78853 1.20627 -0.94335 -2.99133 -3.13043 0.00874 0.00743 -3.13659 -3.13800 0.00427 0.00742 -3.13351 0.97615 -1.13959 3.11398 3.12948 1.01374 -1.01587 -1.09930 3.06814 1.03853 -1.28505 2.91474 0.84299 2.87479 0.79140 -1.28035 0.83024 -1.25316 2.95828 -0.94796 1.14772 -3.08391 1.15172 -3.03578 -0.98423 -3.06822 -0.97255 1.07901 -0.99953 1.10085 -3.13288 -3.10123 -1.00085 1.04861 1.14398 -3.03882 -0.98937 0.93383 -1.15824 3.05059 -1.16346 3.02765 0.95330 3.06554 0.97346 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0.00011 0.00010 -0.00004 -0.00010 -0.00009 -0.00006 -0.00011 -0.00011 -0.00006 -0.00011 -0.00011 -0.00019 -0.00023 -0.00024 -0.00019 -0.00023 -0.00025 -0.00017 -0.00021 -0.00022 -0.00040 -0.00043 -0.00041 -0.00035 -0.00038 -0.00036 -0.00039 -0.00041 -0.00039 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00026 0.00004 -0.00003 0.00009 0.00000 -0.00002 0.00003 0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00004 -0.00006 -0.00007 0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00007 0.00005 0.00003 -0.00003 -0.00001 0.00000 0.00003 0.00003 -0.00004 0.00000 -0.00004 -0.00001 0.00003 -0.00006 0.00004 0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00006 0.00002 -0.00005 0.00004 -0.00001 -0.00001 0.00006 -0.00001 0.00000 -0.00002 -0.00001 0.00007 -0.00001 0.00005 -0.00002 -0.00009 -0.00003 -0.00003 -0.00015 0.00004 0.00007 0.00010 0.00003 -0.00001 -0.00002 0.00003 -0.00005 0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00009 -0.00009 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00181 0.00182 0.00183 -0.00018 -0.00018 -0.00017 -0.00024 -0.00018 -0.00013 -0.00021 -0.00014 0.00009 -0.00001 0.00004 -0.00001 -0.00011 -0.00006 -0.00088 -0.00094 -0.00096 -0.00078 -0.00085 -0.00087 -0.00009 -0.00009 -0.00011 -0.00011 -0.00010 -0.00011 -0.00008 -0.00008 0.00006 0.00003 0.00002 0.00013 0.00010 0.00009 0.00014 0.00011 0.00010 0.00023 0.00026 0.00026 0.00019 0.00022 0.00022 0.00014 0.00017 0.00017 0.00009 0.00010 0.00009 0.00010 0.00012 0.00010 0.00009 0.00010 0.00009 0.00002 0.00005 0.00002 0.00009 0.00013 0.00009 0.00006 0.00010 0.00006 -0.00011 -0.00011 -0.00010 -0.00011 -0.00012 -0.00011 -0.00008 -0.00009 -0.00008 -0.00031 -0.00042 -0.00036 -0.00025 -0.00035 -0.00029 -0.00022 -0.00033 -0.00026 -0.00022 -0.00018 -0.00038 -0.00010 -0.00006 -0.00026 -0.00019 -0.00015 -0.00035 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.81723 2.65938 2.37378 2.83726 2.81491 2.81334 2.62151 2.68610 1.93181 2.92991 2.91789 2.12594 2.91456 2.09451 2.09253 2.90934 2.08658 2.12324 2.91461 2.09760 2.09117 2.09248 2.09228 2.92388 2.11873 2.08434 2.08590 2.08837 2.08959 2.88921 2.08866 2.09149 2.08971 2.08381 2.68602 2.68423 2.66328 2.07442 2.66749 2.06343 2.67311 2.07058 2.67173 2.07102 2.06931 2.01255 1.94103 1.98381 1.93626 2.23267 2.00204 2.04847 1.91004 1.96021 1.91087 1.90774 1.87879 1.89438 1.96687 1.88497 1.89431 1.91307 1.92535 1.87667 1.95622 1.89418 1.92968 1.90905 1.90474 1.86778 1.91317 1.91223 1.92727 1.90962 1.93434 1.86659 1.92348 1.90046 1.90866 1.91427 1.93663 1.87949 1.97853 1.94802 1.88878 1.89744 1.88104 1.86548 1.97861 1.90945 1.92096 1.86802 1.89651 1.88760 1.94343 1.94754 1.89117 1.90958 1.91031 1.85959 1.85928 1.89967 1.90822 1.95566 1.95313 1.88696 2.17211 1.87907 2.23200 2.04776 2.14567 2.08976 2.09874 2.09200 2.09245 2.08112 2.08722 2.11484 2.10045 2.08458 2.09816 2.11708 2.07448 2.09163 2.07922 2.10091 2.10306 -3.08521 -0.97333 1.08437 0.02640 -3.11752 -1.00351 -3.12559 1.05188 3.07949 0.95742 -1.14830 1.04146 -3.13149 -1.08792 -3.01548 -0.90524 1.13833 -2.87500 1.25850 -0.78950 1.20548 -0.94419 -2.99220 -3.13052 0.00865 0.00732 -3.13670 -3.13810 0.00416 0.00734 -3.13359 0.97621 -1.13956 3.11400 3.12961 1.01384 -1.01578 -1.09916 3.06825 1.03863 -1.28482 2.91500 0.84325 2.87498 0.79161 -1.28014 0.83038 -1.25299 2.95845 -0.94787 1.14782 -3.08382 1.15182 -3.03567 -0.98413 -3.06814 -0.97244 1.07910 -0.99951 1.10090 -3.13286 -3.10114 -1.00072 1.04870 1.14404 -3.03873 -0.98930 0.93372 -1.15836 3.05048 -1.16357 3.02754 0.95319 3.06545 0.97337 -1.10097 0.97102 -1.16831 3.07286 -3.13490 1.00896 -1.03306 -1.11890 3.02495 0.98294 3.11279 1.03713 -1.08575 -1.00938 -3.08504 1.07527 1.02225 -1.05341 3.10690 -3.14000 0.00161 0.00095 -3.14062 3.13979 -0.00235 -0.00112 3.13992 -0.00020 3.14151 3.14137 -0.00011 0.00056 -3.14109 -3.14047 0.00106 -0.00037 3.14152 3.14111 -0.00019 0.00018 3.14148 -3.14135 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000005 0.005079 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.544164e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 13 14 14 5 7 10 14 15 39 6 11 21 8 22 23 9 24 25 9 26 27 28 29 12 30 31 32 33 34 13 35 36 37 38 16 17 18 40 19 41 20 42 20 43 44 1.4907 1.4073 1.2562 1.5014 1.4896 1.4888 1.3872 1.4214 1.0223 1.5505 1.5441 1.125 1.5423 1.1084 1.1073 1.5395 1.1042 1.1236 1.5423 1.11 1.1066 1.1073 1.1072 1.5472 1.1212 1.103 1.1038 1.1051 1.1058 1.5289 1.1053 1.1068 1.1058 1.1027 1.4214 1.4204 1.4093 1.0977 1.4116 1.0919 1.4146 1.0957 1.4138 1.0959 1.095 -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 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 13 5 5 7 14 14 15 3 3 3 6 6 11 5 5 5 8 8 22 3 3 3 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 3 3 3 12 12 30 5 5 5 32 32 33 10 10 10 13 13 35 1 1 1 12 12 37 1 1 2 4 4 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 7 10 10 15 39 39 6 11 21 11 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 2 4 4 16 17 17 18 40 40 19 41 41 20 42 42 20 43 43 19 44 44 115.3128 111.2168 113.668 110.9367 127.9227 114.7074 117.3696 109.4379 112.31 109.4887 109.3028 107.6451 108.5414 112.6938 108.0008 108.5345 109.6094 110.3165 107.5254 112.0855 108.5286 110.5607 109.3838 109.1309 107.0139 109.6152 109.5638 110.4232 109.4126 110.8312 106.9486 110.2041 108.8899 109.3593 109.6787 110.9615 107.6875 113.3601 111.6118 108.2225 108.7143 107.7785 106.8822 113.3669 109.404 110.0595 107.0305 108.6619 108.1528 111.3509 111.5817 108.3564 109.408 109.4539 106.5518 106.5303 108.8448 109.3416 112.0487 111.9024 108.1096 124.451 107.6639 127.8849 117.3264 122.9406 119.7329 120.2497 119.8604 119.8899 119.2394 119.584 121.1766 120.3468 119.4373 120.2159 121.3008 118.8573 119.8419 119.1302 120.3737 120.4962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 15 15 39 39 14 14 39 39 3 3 3 11 11 11 21 21 21 3 3 3 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 10 10 10 35 35 35 36 36 36 4 4 17 17 4 4 16 16 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 13 14 14 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 37 38 2 4 6 11 21 6 11 21 9 24 25 9 24 25 12 30 31 12 30 31 1 2 1 2 16 17 16 17 8 22 23 8 22 23 8 22 23 32 33 34 32 33 34 32 33 34 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 13 35 36 13 35 36 13 35 36 1 37 38 1 37 38 1 37 38 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 -176.8731 -55.8721 62.0252 1.5227 -178.6104 -57.4876 -179.069 60.2788 176.4494 54.8679 -65.7843 59.6659 -179.4203 -62.3355 -172.7739 -51.8601 65.2247 -164.6752 72.1611 -45.1796 69.1139 -54.0498 -171.3905 -179.3602 0.5007 0.4259 -179.7132 -179.7939 0.2444 0.4249 -179.5367 55.9293 -65.2939 178.4179 179.3062 58.083 -58.2052 -62.9852 175.7916 59.5034 -73.6278 167.0023 48.2997 164.7136 45.3437 -73.3589 47.5694 -71.8005 169.4969 -54.314 65.7595 -176.6951 65.9888 -173.9377 -56.3922 -175.7963 -55.7228 61.8227 -57.269 63.0739 -179.5008 -177.6875 -57.3446 60.0807 65.5453 -174.1118 -56.6865 53.5045 -66.3625 174.7858 -66.6613 173.4718 54.62 175.6422 55.7753 -63.0765 55.6533 -66.9149 176.0822 -179.6026 57.8292 -59.1737 -64.0959 173.3359 56.333 178.362 59.4333 -62.187 -57.8276 -176.7563 61.6234 58.5814 -60.3474 178.0323 -179.9087 0.0924 0.0543 -179.9447 179.8966 -0.1359 -0.0642 179.9033 -0.0112 179.9953 179.9877 -0.0058 0.0321 -179.9713 -179.9349 0.0617 -0.0212 179.9961 179.9723 -0.0105 0.0106 179.9933 -179.9859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:11,20,18,19,8,9,12,6,16,17,7,10,13,5,15,14,4,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,9.3,10.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7s8;s3;s5;s10;s1s12;s1s2s4;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286784 0.000000 4.247441 5.211404 0.000000 2.245504 2.341008 6.381353 0.000000 5.660908 6.410264 1.481205 7.783126 0.000000 6.478338 6.913371 2.481380 8.432177 1.542188 0.000000 4.465898 5.667135 1.473575 6.474553 2.437738 2.889675 0.000000 6.640574 7.268489 2.932546 8.507725 2.540309 1.523188 2.511448 0.000000 5.433463 6.209610 2.484899 7.205250 2.920177 2.495792 1.526903 1.520641 0.000000 3.754676 5.117652 1.465900 5.996297 2.450836 3.806274 2.395057 4.304711 3.768785 0.000000 6.063341 6.520940 2.511056 8.131990 1.535372 2.491797 3.817889 3.866592 4.331258 2.963978 0.000000 2.395121 4.186619 2.455121 4.626367 3.794343 4.933249 2.837080 5.171921 4.219760 1.525357 4.349271 0.000000 1.420913 2.688435 2.953684 3.563153 4.303510 5.191573 3.484329 5.536057 4.515260 2.519818 4.642927 1.522626 0.000000 1.374482 1.224958 5.190545 1.381346 6.537182 7.181392 5.461858 7.388174 6.188779 4.890645 6.812806 3.676407 2.376882 0.000000 3.622426 3.005203 7.651037 1.413516 9.019449 9.567400 7.745312 9.641895 8.340814 7.345110 9.309569 6.016101 4.861418 2.512170 0.000000 4.630461 4.372324 8.765187 2.416458 10.178198 10.757177 8.738107 10.732942 9.365192 8.382876 10.537355 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0.20051 0.08742 0.09716 1.17424 0.81423 0.72434 0.60358 0.88573 0.91723 0.87966 0.12020 0.21087 0.10081 1.17424 0.81420 0.72414 0.60959 0.89009 0.87417 0.91947 0.12320 0.10745 0.17764 1.17427 0.81415 0.73233 0.61823 0.88930 0.82369 0.94584 0.11998 0.07757 0.17450 1.17421 0.81426 0.72569 0.69946 0.92975 0.92176 0.87582 0.25482 0.22510 0.15504 1.17422 0.81414 0.72235 0.63940 0.86668 0.91472 0.90994 0.07935 0.19640 0.18809 1.17433 0.81418 0.74875 0.58920 0.72209 0.98580 0.91270 -0.01237 0.19309 0.11864 1.17440 0.81430 0.79793 0.11522 0.84634 0.81752 0.85030 0.11392 0.12927 0.11161 1.17434 0.81405 0.77016 0.25023 0.83342 0.84906 0.92195 -0.10193 0.07297 -0.08302 1.17428 0.81410 0.74674 0.52416 0.91906 0.84893 0.89328 0.09668 0.24365 0.19905 1.17428 0.81407 0.75133 0.53077 0.95458 0.81912 0.88812 0.09361 0.17447 0.15564 1.17438 0.81413 0.75723 0.49891 0.92503 0.81278 0.88548 0.07061 0.15666 0.11025 1.17439 0.81407 0.75626 0.52256 0.91930 0.81327 0.88828 -0.02677 0.21502 0.16435 1.17436 0.81416 0.75405 0.50889 0.93550 0.82179 0.87491 0.14264 0.17631 0.05445 0.52271 0.29763 0.51568 0.27344 0.51904 0.28810 0.52423 0.25632 0.52019 0.29379 0.51905 0.28542 0.52046 0.26114 0.51644 0.27071 0.51894 0.28733 0.52128 0.27843 0.52144 0.25845 0.51814 0.26375 0.51380 0.26626 0.51172 0.25397 0.51882 0.24326 0.51646 0.26087 0.51838 0.26677 0.51575 0.22813 0.49431 0.18415 0.51991 0.24864 0.51128 0.17881 0.52045 0.24826 0.52057 0.24711 0.52054 0.24794 -1.4238 1.4994 2.2853 3.0819 -104.8884 -119.0027 -118.5519 -0.5981 4.1755 2.8000 9.2592 -4.8550 -4.4042 -0.5981 4.1755 2.8000 103.0244 2.8472 7.3473 12.9580 -7.9751 16.8385 32.6968 1.6160 -4.0164 24.5064 -12163.7019 -1003.2470 -855.0872 -123.8739 99.5878 3.3319 6.6097 -19.3795 20.6955 -2354.3128 -2231.0671 -299.8753 131.8103 -22.7825 0.8925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:11,20,18,19,8,9,12,6,16,17,7,10,13,5,15,14,4,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,9.3,10.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7s8;s3;s5;s10;s1s12;s1s2s4;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357622 0.000000 4.371530 5.369424 0.000000 2.255995 2.375403 6.523119 0.000000 5.725207 6.437611 1.501365 7.849290 0.000000 6.531640 6.905901 2.491450 8.489663 1.550455 0.000000 4.801078 6.022326 1.489584 6.850895 2.468128 2.901500 0.000000 6.853845 7.440730 2.961190 8.759480 2.574449 1.542313 2.527669 0.000000 5.720975 6.510698 2.512671 7.551677 2.966240 2.520844 1.539535 1.542340 0.000000 3.816798 5.235426 1.488769 6.068769 2.503018 3.848978 2.453606 4.377502 3.829677 0.000000 5.947143 6.349694 2.529507 7.988116 1.544091 2.524060 3.851585 3.917787 4.385087 2.977958 0.000000 2.420049 4.265313 2.537136 4.663278 3.872039 5.005800 3.079756 5.348843 4.415330 1.547233 4.296350 0.000000 1.490679 2.772985 2.993034 3.633658 4.270443 5.133274 3.699911 5.610569 4.663360 2.540480 4.463674 1.528917 0.000000 1.407261 1.256167 5.332740 1.387231 6.585037 7.209954 5.822359 7.598128 6.503449 4.976847 6.660453 3.725323 2.448746 0.000000 3.645077 3.035003 7.811309 1.421409 9.091932 9.632568 8.142647 9.912953 8.716959 7.431845 9.162179 6.063427 4.942390 2.523603 0.000000 4.640116 4.431316 8.919365 2.428112 10.265126 10.848498 9.131014 11.031914 9.752021 8.451524 10.405037 6.993662 6.057586 3.757691 1.421397 0.000000 4.405554 2.958666 8.212928 2.496763 9.364151 9.767767 8.660575 10.153008 9.075240 7.988484 9.303386 6.772523 5.450513 3.047964 1.420440 2.457785 0.000000 5.978287 5.432120 10.210488 3.728475 11.523977 12.038319 10.433882 12.233253 10.968952 9.794311 11.614527 8.361774 7.351917 4.968239 2.454569 1.409332 2.835900 0.000000 5.796228 4.320323 9.603275 3.766898 10.734790 11.081323 10.026981 11.452565 10.375672 9.399576 10.645856 8.177421 6.861856 4.455015 2.443136 2.814886 1.411560 2.438618 0.000000 6.474800 5.397361 10.527112 4.260128 11.746700 12.154084 10.848492 12.435351 11.261946 10.228536 11.733453 8.894094 7.708416 5.259787 2.840076 2.449818 2.462712 1.414551 1.413800 0.000000 6.417721 7.384600 2.155632 8.615561 1.125010 2.174168 2.725563 2.823280 3.348898 2.814261 2.180513 4.300017 5.011506 7.411736 9.915229 11.023678 10.287135 12.324855 11.675343 12.632308 0.000000 6.203251 6.225230 2.755476 7.995115 2.166684 1.108371 3.319746 2.180510 2.807357 4.117777 2.717874 5.056165 4.847507 6.684545 9.039321 10.310723 9.042162 11.432657 10.311360 11.442686 3.083071 0.000000 7.537395 7.824361 3.442147 9.502098 2.172912 1.107316 3.900133 2.188793 3.489138 4.662229 2.726831 5.943437 6.103419 8.194532 10.629391 11.872008 10.707790 13.048379 12.006742 13.119889 2.478365 1.787119 0.000000 4.089560 5.535797 2.117400 6.048252 3.415832 3.903916 1.104170 3.484234 2.172035 2.619152 4.642902 2.643139 3.258156 5.157647 7.348504 8.246308 7.981208 9.562361 9.335228 10.061708 3.723945 4.139972 4.947243 0.000000 5.578300 7.010420 2.157977 7.683664 2.755218 3.322251 1.123577 2.811670 2.183207 2.766232 4.191291 3.575882 4.516323 6.717700 9.020805 9.938173 9.626799 11.275525 11.003462 11.771089 2.530731 4.016168 4.130997 1.790988 0.000000 7.488830 8.307479 3.397206 9.490610 2.867504 2.181135 2.820124 1.109997 2.179204 4.632358 4.266342 5.728024 6.243457 8.363903 10.706687 11.775267 11.038511 13.021309 12.363852 13.301895 2.660116 3.095417 2.496368 3.822511 2.643636 0.000000 7.590549 7.945518 3.954708 9.354649 3.530902 2.189611 3.496567 1.106593 2.194823 5.411976 4.710386 6.300209 6.400448 8.202150 10.421703 11.557244 10.562590 12.696028 11.804327 12.819023 3.836625 2.501789 2.546839 4.336641 3.833474 1.781231 0.000000 5.303842 5.767172 2.781237 6.944226 3.379944 2.811118 2.167959 2.180615 1.107285 4.104350 4.572023 4.448115 4.327551 5.881646 8.011034 9.094940 8.255976 10.247256 9.515145 10.446442 4.041002 2.643777 3.831299 2.476440 3.093987 3.093410 2.504793 0.000000 6.288798 7.211575 3.458918 8.013028 3.962747 3.493450 2.173963 2.196923 1.107186 4.620781 5.436120 5.058027 5.403805 7.094636 9.159098 10.091510 9.595464 11.299937 10.861843 11.662062 4.155029 3.834992 4.349045 2.501464 2.484879 2.497085 2.570652 1.787989 0.000000 4.600539 6.253707 2.168653 6.845287 2.893322 4.295086 2.691408 4.648898 4.172832 1.121183 3.508815 2.182694 3.499850 5.869759 8.244289 9.161304 8.911699 10.536924 10.321391 11.071740 2.751568 4.799452 5.001383 2.897246 2.529042 4.638485 5.742388 4.689639 4.803310 0.000000 4.114919 5.241425 2.111865 6.292984 2.625537 4.067001 3.393103 4.925034 4.619794 1.102978 2.474440 2.157001 2.789432 5.133177 7.600583 8.683462 8.047614 9.987710 9.443240 10.337777 3.008227 4.247814 4.721985 3.665885 3.707899 5.211604 5.923828 4.809393 5.517257 1.786579 0.000000 5.973745 6.591964 2.945227 8.057108 2.225889 3.500075 4.298209 4.771193 5.116614 2.837775 1.103807 4.174652 4.548063 6.785489 9.271260 10.459954 9.500603 11.698784 10.855504 11.888103 2.485928 3.791465 3.672888 4.990486 4.477567 4.966372 5.655383 5.387335 6.116185 3.184322 2.069993 0.000000 7.009347 7.244259 3.463151 9.002015 2.176997 2.637851 4.631957 4.118098 4.919049 4.043243 1.105115 5.395307 5.526192 7.652778 10.132466 11.407260 10.186803 12.584841 11.498303 12.636203 2.584173 2.873046 2.376371 5.528742 4.888159 4.393959 4.751288 5.134012 5.944948 4.464544 3.544582 1.776007 0.000000 5.401420 5.469549 2.702820 7.289652 2.185909 2.878038 4.107957 4.282579 4.555719 3.154427 1.105764 4.165238 3.954071 5.925315 8.377748 9.674149 8.404958 10.825536 9.715985 10.854209 3.098162 2.627391 3.241873 4.739108 4.694115 4.861283 4.967704 4.474276 5.654368 3.960461 2.583374 1.795053 1.790370 0.000000 2.631799 4.686534 2.880130 4.720540 4.324361 5.299769 2.852032 5.322460 4.168140 2.207625 5.050552 1.105271 2.163855 3.981374 6.127338 6.925999 6.964790 8.313591 8.344007 8.952770 4.647749 5.416083 6.299719 2.090607 3.275241 5.643344 6.245174 4.260101 4.589697 2.524697 3.090397 5.022662 6.117254 4.996986 0.000000 2.639415 4.630425 3.466506 4.718703 4.646822 5.922199 4.064134 6.343237 5.470030 2.167349 4.860503 1.106753 2.165552 3.956500 6.111551 6.931171 6.920290 8.308196 8.297444 8.923934 4.951267 6.012431 6.786847 3.630896 4.382711 6.637786 7.330539 5.550871 6.081524 2.484991 2.442878 4.499326 5.954768 4.763114 1.772991 0.000000 2.123658 2.671990 3.335274 3.959964 4.329313 5.253904 4.370704 6.006714 5.291012 2.812782 4.129336 2.197692 1.105839 2.687020 5.144026 6.347167 5.462199 7.569687 6.848068 7.795725 5.133040 4.887597 6.108578 4.141388 5.161827 6.663242 6.783550 4.935683 6.154194 3.831092 2.610918 4.129564 5.151043 3.470621 3.100487 2.535655 0.000000 2.127657 2.778762 2.696361 3.978838 3.958349 4.514326 3.249440 4.888988 3.902469 2.831149 4.333804 2.193480 1.102707 2.738406 5.179419 6.358983 5.533314 7.592942 6.919293 7.844999 4.820155 4.105067 5.537492 2.866250 4.240851 5.647392 5.565288 3.390897 4.660118 3.846330 3.215979 4.681424 5.319935 3.768540 2.538579 3.098507 1.787993 0.000000 2.279136 3.220824 6.579327 1.022268 7.977175 8.713023 6.785136 8.887535 7.608445 5.992347 8.220665 4.488706 3.768485 2.038369 2.097966 2.568535 3.391937 3.974367 4.540866 4.787426 8.637565 8.335442 9.747755 5.896185 7.510677 9.526628 9.547902 7.117206 7.985284 6.631538 6.313201 8.213099 9.277680 7.634692 4.393181 4.423294 4.252255 4.237732 0.000000 4.597137 4.931768 8.884515 2.638824 10.288362 10.955495 8.999992 11.060621 9.722402 8.315498 10.517278 6.798707 6.079038 4.024016 2.186120 1.097735 3.452243 2.175582 3.912620 3.442971 10.958050 10.517990 12.000713 8.053001 9.715330 11.723518 11.646525 9.164310 9.993066 8.912685 8.622772 10.509454 11.560295 9.879062 6.621058 6.651437 6.482500 6.468981 2.330422 0.000000 4.163546 2.239833 7.579862 2.743252 8.630429 8.973288 8.131798 9.450586 8.479949 7.457818 8.492422 6.386286 4.953892 2.757251 2.177474 3.445074 1.091918 3.927791 2.186455 3.455508 9.603740 8.192034 9.870061 7.561802 9.140245 10.374070 9.830020 7.626170 9.083682 8.449605 7.447668 8.746094 9.323477 7.544667 6.689016 6.627813 4.845279 4.941417 3.752633 4.351319 0.000000 6.802902 6.465140 11.075213 4.596198 12.426385 12.970811 11.230455 13.108172 11.796915 10.607385 12.560700 9.132611 8.226581 5.906506 3.443528 2.169020 3.931575 1.095703 3.435856 2.182098 13.185828 12.402743 13.997507 10.311888 12.025238 13.861637 13.584830 11.110619 12.067434 11.287128 10.837966 12.611611 13.552542 11.806454 9.014545 9.021085 8.493615 8.504382 4.658188 2.494877 5.023444 0.000000 6.520878 4.745596 10.066248 4.655517 11.101009 11.354958 10.554584 11.789692 10.803382 9.956010 10.929904 8.835311 7.439095 5.129871 3.431701 3.910808 2.164904 3.433690 1.095935 2.177596 12.092169 10.511367 12.229176 9.939285 11.572792 12.749139 12.072263 9.887515 11.332981 10.931866 9.935528 11.192838 11.711767 9.943903 9.069572 9.008475 7.326388 7.414827 5.507742 5.008543 2.505883 4.345436 0.000000 7.567724 6.411446 11.589474 5.355058 12.790659 13.159905 11.908044 13.440915 12.277180 11.312168 12.754208 9.986722 8.786997 6.338711 3.935100 3.442911 3.453467 2.183225 2.183856 1.095027 13.692507 12.417406 14.114231 11.124530 12.841660 14.326611 13.787332 11.434631 12.664706 12.163228 11.405953 12.921272 13.635521 11.851402 10.044409 10.012439 8.848608 8.900912 5.863007 4.347999 4.360173 2.519661 2.514861 0.000000 0.8679352 0.0968777 0.0960374 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= 234 234 234 234 234 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 11349 LenP2D= 35225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.97D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.418894792127 -882.423431682891 -0.004536890764 -882.737131717218 -0.313700034327 -882.701515745894 0.035615971323 -882.858647144218 -0.157131398323 -882.880444726153 -0.021797581936 -882.881332210251 -0.000887484098 -882.881452709702 -0.000120499451 -882.881462599245 -0.000009889543 -882.880886494272 0.000576104973 -882.880888088038 -0.000001593766 -882.880887850495 0.000000237543 -882.880888720315 -0.000000869819 -882.880888792909 -0.000000072595 -882.880888795575 -0.000000002666 -882.880888796263 -0.000000000688 -882.880888796296 -0.000000000034 -882.880888796320 -0.000000000024 -882.880888796 18 8.796833687146e+02 -5.062548630121e+03 1.797168270040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604748. IVT= 206622 IEndB= 206622 NGot= 4160749568 MDV= 3683863821 LenX= 3683863821 LenY= 3683801876 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.60177596e-01 5.89915083e-01 8.99108329e-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 8 8 7 7 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 0.018269099 0.018438553 0.030812776 -0.004825227 -0.025224146 -0.040556912 0.001954478 -0.004568559 -0.003127957 0.001842486 0.006974881 0.011483810 0.000665326 -0.012315126 -0.015807326 -0.001834219 -0.000474698 0.002569613 0.002702824 -0.018888115 -0.000520249 -0.001646345 -0.004799390 0.000248017 -0.003743053 -0.002618085 0.001144627 0.011415006 -0.003631486 -0.000403984 0.001477048 0.005210253 0.001224168 0.012461843 0.018839134 -0.000493972 -0.026236311 -0.006871273 -0.006484254 0.013759410 0.011423835 0.022517432 -0.033600691 0.004576945 -0.004836397 0.011288627 0.006990032 0.014627910 0.009534918 -0.019172805 -0.025829789 0.006335764 0.002783926 0.006461181 0.003553067 -0.002296658 -0.002241155 0.015951377 -0.006220360 -0.003832257 -0.011044591 0.006883399 0.009147464 0.005536627 -0.000355350 -0.004347086 -0.005796599 0.002717805 -0.004208938 0.007188112 0.007798181 -0.001350519 -0.009084854 0.007701807 0.009209227 -0.005747578 0.003228715 0.004924149 -0.003086504 -0.007159239 -0.000024409 0.005039157 -0.001607821 -0.003783151 0.001372005 -0.001262382 0.007759363 -0.008632524 0.009417209 0.008163542 -0.002146462 -0.000116869 -0.006586027 0.001379793 0.007089620 -0.001718323 -0.005619749 -0.002413095 -0.000728225 0.005368778 -0.002948403 -0.001774008 -0.001813324 -0.006570006 0.003749357 0.001725884 0.007332773 -0.001584144 -0.001820464 -0.000279662 -0.007554128 -0.004575014 -0.004764912 -0.004376667 -0.004333751 0.002994488 0.002946921 -0.002620927 0.004223768 0.005506239 -0.011484807 0.003716818 0.001575287 0.004468661 0.001698935 0.004183878 0.000039312 -0.003373672 -0.005124275 0.006363392 -0.002108962 -0.000960810 0.040556912 0.009662680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.899629243007 -882.899664275896 -0.000035032889 -882.899664245104 0.000000030792 -882.899664403871 -0.000000158767 -882.899664464716 -0.000000060845 -882.899664472593 -0.000000007877 -882.899664472773 -0.000000000180 -882.899664472790 -0.000000000017 -882.899664472755 0.000000000035 -882.899664473 9 8.783960816103e+02 -5.012242234711e+03 1.772843779166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604748. IVT= 206622 IEndB= 206622 NGot= 4160749568 MDV= 3683863821 LenX= 3683863821 LenY= 3683801876 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796150 -18.747595 -14.044043 -13.985544 -10.046125 -9.955979 -9.944429 -9.924210 -9.920049 -9.912928 -9.908664 -9.907540 -9.903804 -9.900421 -9.899172 -9.897529 -9.888273 -9.887863 -9.885862 -9.881811 -1.005391 -0.924553 -0.870238 -0.837483 -0.769475 -0.728396 -0.701463 -0.695010 -0.677017 -0.673760 -0.627621 -0.613880 -0.581237 -0.563792 -0.554460 -0.534790 -0.518058 -0.514402 -0.494055 -0.485716 -0.468524 -0.444020 -0.436906 -0.422748 -0.415246 -0.401223 -0.395649 -0.394173 -0.389720 -0.387546 -0.384118 -0.380781 -0.370511 -0.365000 -0.353567 -0.337182 -0.332052 -0.330257 -0.323485 -0.322351 -0.316721 -0.314096 -0.305103 -0.302339 -0.296863 -0.290100 -0.278202 -0.272250 -0.266023 -0.262212 -0.246962 -0.225834 -0.224759 -0.193083 -0.163473 -0.040894 -0.036186 0.009530 0.051480 0.067031 0.080520 0.084603 0.093134 0.100642 0.104305 0.107102 0.107333 0.108674 0.119967 0.128898 0.131356 0.132438 0.135299 0.137277 0.140390 0.154021 0.155387 0.159170 0.163625 0.170327 0.173511 0.175257 0.180058 0.185857 0.188757 0.191153 0.196253 0.201849 0.205387 0.215375 0.217009 0.221272 0.226045 0.229478 0.239025 0.241386 0.248217 0.252930 0.257045 0.262587 0.268490 0.280973 0.283455 0.285360 0.290553 0.298068 0.301607 0.307816 0.321111 0.322425 0.330552 0.333296 0.341045 0.344120 0.350224 0.357648 0.360582 0.367102 0.369983 0.375092 0.379438 0.388306 0.391742 0.395980 0.401183 0.403403 0.413092 0.425216 0.430950 0.434628 0.437819 0.444046 0.454571 0.464789 0.467139 0.473174 0.479971 0.483896 0.497893 0.500022 0.519539 0.535127 0.541672 0.552127 0.561909 0.579174 0.592303 0.593720 0.614164 0.626398 0.637313 0.653443 0.671072 0.707150 0.709820 0.734945 0.757150 0.804738 0.815353 0.832953 0.838276 0.844713 0.861558 0.880780 0.888082 0.899359 0.914048 0.919474 0.934291 0.938037 0.957434 0.967114 0.968643 0.969626 0.998037 1.011246 1.017634 1.034099 1.046476 1.053872 1.061630 1.081684 1.088526 1.101955 1.107093 1.123995 1.136337 1.152125 1.168604 1.180963 1.187092 1.195498 1.205606 1.209357 1.240577 1.259868 1.290624 1.296973 1.328556 1.352003 1.410148 1.414322 1.445685 1.472691 1.488764 1.586621 1.681715 1.734190 22.291140 22.390418 22.473395 22.518683 22.546157 22.559163 22.580783 22.591654 22.624504 22.634000 22.653740 22.664644 22.675458 22.680961 22.686471 22.771735 31.497708 31.562338 41.519450 41.541312 29.116217 29.117430 22.044493 22.049277 15.958889 15.957360 15.959077 15.960177 15.958211 15.957999 15.954922 15.956272 15.955934 15.956237 15.956663 15.954628 15.958304 15.957469 15.957129 15.956196 2.409207 2.773289 2.039126 1.668406 1.549929 1.396012 1.526669 1.432352 1.636431 1.645753 1.583183 1.504767 1.578898 1.443762 1.522692 1.435795 1.475203 1.567827 1.477285 1.165772 1.532596 1.039783 1.383580 1.230796 1.156936 1.514925 1.382824 1.017061 1.260793 1.294598 1.257059 1.554103 1.286610 1.346740 1.246696 1.408667 1.186676 1.224590 1.364187 1.212883 1.431354 1.391679 1.485307 1.373895 1.514861 1.162109 1.118285 1.464327 1.392290 1.432004 2.229054 2.458005 1.143183 1.564334 1.660009 1.781552 1.375118 2.171145 2.038664 1.422762 1.167516 1.287918 1.245832 1.185004 1.242811 1.737852 1.289339 1.276483 1.166750 1.286942 1.123593 1.212049 1.257881 1.333253 1.194667 1.643217 1.378644 1.317760 1.103389 1.402165 1.507347 1.372409 1.275090 1.403382 1.196963 1.335463 1.715713 1.719061 1.400500 1.314536 1.147261 1.245709 1.014602 1.443492 1.492187 1.295950 1.534663 1.249954 1.476103 1.369819 2.031175 1.470568 1.326245 1.438474 1.430969 1.727072 1.394968 1.496532 1.417980 1.608367 1.478395 1.346405 1.750703 1.619455 1.918154 1.772012 1.788860 1.655773 2.188090 1.688839 1.729351 1.868991 1.470218 1.593544 1.719380 1.787346 2.000080 1.925370 1.841724 2.341089 2.301358 2.144555 2.166570 2.401593 2.161389 2.095887 1.551990 2.154300 2.003506 2.467737 2.961825 2.048284 1.983073 2.187573 2.032896 2.046021 2.127110 2.107709 2.537255 2.594312 2.155673 1.943452 2.487618 3.013086 1.910933 2.611513 2.334391 2.645299 2.509320 2.892011 2.772476 2.766321 2.643258 2.829663 2.831021 2.693106 2.873239 2.702839 2.932795 2.928617 2.967428 2.944027 3.033298 2.880309 2.893302 2.964923 2.980540 2.903946 2.917909 2.639634 2.934488 2.616481 2.621308 2.776031 2.700769 2.645142 2.609867 2.607732 2.690292 2.709858 2.679133 2.650577 2.791799 2.680242 2.784756 3.000571 2.798948 2.793035 2.776499 2.997858 3.008741 2.763922 3.301353 2.945482 3.316128 4.078756 4.975127 5.278185 57.408566 57.395218 57.410041 57.408907 57.408351 57.406125 57.414807 57.401944 57.404053 57.391911 57.384692 57.380793 57.395374 57.389412 57.373494 57.381160 80.072540 80.072385 105.848581 105.843382 8.783960816103D+02 PT4003.800S 2017-05-11T03:40:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N 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 -0.278332 -0.249642 -0.093052 -0.467279 0.038190 -0.428653 -0.379177 -0.430900 -0.414183 -0.369867 -0.775928 -0.505286 -0.246399 0.229198 0.498762 -0.459934 -0.355994 -0.205473 -0.240732 -0.257048 0.179661 0.210888 0.192866 0.219445 0.186013 0.195522 0.218400 0.212856 0.193736 0.200296 0.220111 0.218105 0.219935 0.234313 0.237920 0.222668 0.214842 0.256122 0.321540 0.231447 0.309901 0.231290 0.232326 0.231525 0.00000 -9.95598 -9.94443 -9.92421 -9.92005 -9.91293 -9.90866 -9.90754 -9.90380 -9.90042 -9.89917 -9.89753 -9.88827 -9.88786 -9.88586 -9.88181 -1.00539 -0.92455 -0.87024 -0.83748 -0.76948 -0.72840 -0.70146 -0.69501 -0.67702 -0.67376 -0.62762 -0.61388 -0.58124 -0.56379 -0.55446 -0.53479 -0.51806 -0.51440 -0.49406 -0.48572 -0.46852 -0.44402 -0.43691 -0.42275 -0.41525 -0.40122 -0.39565 -0.39417 -0.38972 -0.38755 -0.38412 -0.38078 -0.37051 -0.36500 -0.35357 -0.33718 -0.33205 -0.33026 -0.32349 -0.32235 -0.31672 -0.31410 -0.30510 -0.30234 -0.29686 -0.29010 -0.27820 -0.27225 -0.26602 -0.26221 -0.24696 -0.22583 -0.22476 -0.19308 -0.16347 -0.04089 -0.03619 0.00953 0.05148 0.06703 0.08052 0.08460 0.09313 0.10064 0.10430 0.10710 0.10733 0.10867 0.11997 0.12890 0.13136 0.13244 0.13530 0.13728 0.14039 0.15402 0.15539 0.15917 0.16363 0.17033 0.17351 0.17526 0.18006 0.18586 0.18876 0.19115 0.19625 0.20185 0.20539 0.21537 0.21701 0.22127 0.22604 0.22948 0.23902 0.24139 0.24822 0.25293 0.25705 0.26259 0.26849 0.28097 0.28346 0.28536 0.29055 0.29807 0.30161 0.30782 0.32111 0.32242 0.33055 0.33330 0.34105 0.34412 0.35022 0.35765 0.36058 0.36710 0.36998 0.37509 0.37944 0.38831 0.39174 0.39598 0.40118 0.40340 0.41309 0.42522 0.43095 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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 1.13237 0.85935 0.94665 0.89653 0.98213 1.23282 1.20796 0.19932 0.43604 0.42408 1.13252 0.85919 0.97359 0.85517 1.28266 1.06439 1.03775 0.42767 0.35531 0.28094 1.15944 0.83082 0.82865 0.79700 1.04326 0.99214 0.96084 0.22279 0.16534 0.12348 1.15908 0.83119 0.81997 0.73844 0.96627 1.12100 1.05051 0.12270 0.38029 0.27424 1.17441 0.81412 0.73237 0.53515 0.81850 0.89321 0.85794 0.06444 0.05491 0.02129 1.17430 0.81418 0.72416 0.62587 0.91777 0.86024 0.88001 0.18993 0.09392 0.13118 1.17434 0.81418 0.73087 0.63048 0.93521 0.88378 0.80978 0.19972 0.09000 0.09867 1.17430 0.81425 0.72309 0.62274 0.87940 0.91163 0.86575 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0.31669 0.51129 0.28402 0.51467 0.29745 0.51976 0.26943 0.51033 0.31606 0.51328 0.29687 0.51530 0.26954 0.51207 0.28146 0.51385 0.29396 0.51190 0.29693 0.51844 0.26435 0.51367 0.27251 0.51018 0.27201 0.50741 0.26188 0.51441 0.26764 0.51157 0.26867 0.51302 0.26875 0.51143 0.23210 0.49058 0.18268 0.51566 0.26308 0.50683 0.19296 0.51617 0.25855 0.51582 0.25863 0.51577 0.25631 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 O O N N 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 -0.317244 -0.269178 -0.123767 -0.463682 0.033649 -0.411550 -0.367034 -0.416123 -0.391401 -0.345065 -0.763600 -0.458081 -0.234232 0.254098 0.480037 -0.444984 -0.357667 -0.196224 -0.210843 -0.258764 0.170892 0.204688 0.187876 0.210811 0.173612 0.189854 0.215158 0.206472 0.192189 0.191175 0.217213 0.213825 0.217808 0.230703 0.217954 0.219762 0.218228 0.256472 0.326744 0.221258 0.300208 0.225280 0.225546 0.227922 0.00000 -6.60362897e-01 6.26664876e-01 8.48109887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6785 1.5928 2.1557 3.1625 -103.6614 -119.7158 -119.0888 -0.0864 4.5431 2.8370 10.4939 -5.5604 -4.9335 -0.0864 4.5431 2.8370 105.5393 5.3220 9.2161 9.9754 -7.6309 14.4655 27.2998 1.7559 -1.8528 26.7128 -12604.6578 -991.9137 -916.2091 -143.4248 199.0041 -34.8230 -10.5448 92.3951 1.9425 -2450.9408 -2331.6991 -308.1718 137.3969 15.7716 -14.2411 0 -882.8996645 3.136E-9 1.083E-5 7.8019755,-4.1340413,-3.6679342,-0.064236,3.3776616,2.1092135 C01 [X(C16H24N2O2)] -0.6603629 0.6266649 0.8481099 @ 0.000044606 -0.000001452 0.000028566 0.000009024 0.000000338 0.000011199 0.000016957 0.000002210 0.000006445 0.000001506 0.000006154 0.000003836 -0.000016138 -0.000010689 -0.000010599 0.000008746 0.000004449 0.000003914 -0.000001010 0.000013913 0.000005783 -0.000002837 -0.000000373 0.000003794 -0.000002529 -0.000003512 -0.000001916 -0.000009097 -0.000002713 -0.000002923 0.000002669 -0.000009370 0.000004981 -0.000000883 -0.000009034 -0.000006099 -0.000059424 -0.000005466 -0.000028030 -0.000017426 -0.000001242 -0.000031213 0.000021409 -0.000002914 0.000000818 -0.000023089 0.000008653 -0.000003069 -0.000028023 0.000016122 0.000017870 0.000012640 0.000002430 -0.000001728 0.000000494 -0.000012577 -0.000015746 0.000008776 0.000004455 0.000008153 0.000001228 -0.000000731 -0.000001232 0.000000235 -0.000004719 0.000004289 -0.000003520 -0.000006680 0.000004348 0.000007663 0.000003133 -0.000001899 0.000000504 0.000004957 0.000000433 -0.000004004 0.000000297 0.000005100 0.000002195 -0.000005720 0.000009669 0.000005993 -0.000000822 0.000007191 0.000000397 0.000007973 0.000010976 -0.000005929 0.000003059 -0.000005880 0.000003944 -0.000006793 -0.000010192 -0.000001224 -0.000003855 -0.000006975 -0.000004772 -0.000008983 -0.000003127 -0.000000320 -0.000008186 -0.000002841 0.000000277 0.000009532 -0.000000605 0.000007150 0.000011955 -0.000002801 -0.000003201 -0.000002867 -0.000004111 0.000009459 -0.000002229 0.000007107 0.000001488 0.000007569 -0.000001834 0.000004003 0.000008044 -0.000000778 0.000004391 -0.000009439 -0.000006068 0.000001680 0.000007969 -0.000000204 0.000001580 -0.000003795 0.000003652 0.000004411 0.000000947 0.000001745 252.18339999999984 AuxInfo=1/0/N:11,20,18,19,8,9,12,6,16,17,7,10,13,5,15,14,4,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,9.3,10.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7s8;s3;s5;s10;s1s12;s1s2s4;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000044605 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:11,20,18,19,8,9,12,6,16,17,7,10,13,5,15,14,4,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,9.3,10.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7s8;s3;s5;s10;s1s12;s1s2s4;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28540.inp" -scrdir="/scratch/" chk=000044605-Freq.chk nprocshared=8 mem=31GB #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 000044605 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 (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| 0.000281 0.000065 0.077785 0.026077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.830855e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.1026920603 248 576 248 75 75 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 44 44 44 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 0 252.18339999999984 AuxInfo=1/0/N:11,20,18,19,8,9,12,6,16,17,7,10,13,5,15,14,4,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,9.3,10.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7s8;s3;s5;s10;s1s12;s1s2s4;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357623 0.000000 4.371530 5.369424 0.000000 2.255995 2.375403 6.523119 0.000000 5.725207 6.437611 1.501365 7.849289 0.000000 6.531640 6.905901 2.491450 8.489663 1.550456 0.000000 4.801077 6.022326 1.489583 6.850894 2.468128 2.901501 0.000000 6.853845 7.440731 2.961189 8.759480 2.574449 1.542314 2.527669 0.000000 5.720975 6.510698 2.512670 7.551677 2.966240 2.520845 1.539534 1.542340 0.000000 3.816797 5.235425 1.488769 6.068769 2.503017 3.848978 2.453606 4.377502 3.829677 0.000000 5.947143 6.349694 2.529507 7.988116 1.544091 2.524060 3.851585 3.917787 4.385087 2.977958 0.000000 2.420048 4.265314 2.537136 4.663279 3.872038 5.005801 3.079755 5.348843 4.415329 1.547233 4.296350 0.000000 1.490678 2.772985 2.993034 3.633658 4.270442 5.133274 3.699910 5.610569 4.663359 2.540480 4.463674 1.528917 0.000000 1.407262 1.256167 5.332741 1.387231 6.585037 7.209954 5.822358 7.598128 6.503449 4.976847 6.660453 3.725323 2.448746 0.000000 3.645077 3.035003 7.811309 1.421408 9.091931 9.632567 8.142646 9.912953 8.716958 7.431845 9.162179 6.063427 4.942390 2.523603 0.000000 4.640117 4.431316 8.919365 2.428113 10.265126 10.848499 9.131015 11.031915 9.752021 8.451525 10.405037 6.993662 6.057587 3.757692 1.421398 0.000000 4.405554 2.958666 8.212928 2.496763 9.364151 9.767767 8.660574 10.153008 9.075239 7.988484 9.303386 6.772523 5.450513 3.047964 1.420441 2.457786 0.000000 5.978288 5.432121 10.210488 3.728476 11.523977 12.038320 10.433882 12.233253 10.968952 9.794311 11.614528 8.361774 7.351917 4.968239 2.454570 1.409332 2.835901 0.000000 5.796229 4.320323 9.603276 3.766898 10.734790 11.081324 10.026981 11.452566 10.375672 9.399576 10.645857 8.177421 6.861856 4.455016 2.443136 2.814886 1.411560 2.438618 0.000000 6.474800 5.397361 10.527112 4.260127 11.746700 12.154084 10.848492 12.435351 11.261945 10.228535 11.733453 8.894094 7.708416 5.259787 2.840077 2.449818 2.462712 1.414550 1.413800 0.000000 6.417721 7.384600 2.155632 8.615562 1.125010 2.174169 2.725563 2.823280 3.348898 2.814261 2.180513 4.300017 5.011506 7.411736 9.915229 11.023679 10.287135 12.324855 11.675343 12.632308 0.000000 6.203251 6.225229 2.755476 7.995114 2.166684 1.108371 3.319746 2.180511 2.807357 4.117777 2.717874 5.056165 4.847507 6.684544 9.039320 10.310723 9.042161 11.432657 10.311359 11.442686 3.083072 0.000000 7.537395 7.824361 3.442147 9.502098 2.172912 1.107315 3.900133 2.188793 3.489138 4.662228 2.726830 5.943437 6.103419 8.194532 10.629390 11.872008 10.707790 13.048379 12.006743 13.119889 2.478365 1.787119 0.000000 4.089560 5.535797 2.117400 6.048252 3.415832 3.903917 1.104170 3.484234 2.172035 2.619152 4.642902 2.643138 3.258155 5.157648 7.348503 8.246309 7.981208 9.562362 9.335229 10.061708 3.723945 4.139973 4.947243 0.000000 5.578301 7.010420 2.157976 7.683664 2.755217 3.322252 1.123578 2.811670 2.183206 2.766232 4.191290 3.575882 4.516323 6.717700 9.020805 9.938174 9.626799 11.275526 11.003463 11.771090 2.530731 4.016168 4.130997 1.790988 0.000000 7.488830 8.307480 3.397206 9.490611 2.867504 2.181136 2.820125 1.109998 2.179205 4.632358 4.266342 5.728024 6.243458 8.363903 10.706687 11.775268 11.038511 13.021310 12.363853 13.301896 2.660116 3.095418 2.496368 3.822511 2.643636 0.000000 7.590548 7.945518 3.954707 9.354648 3.530902 2.189611 3.496567 1.106593 2.194823 5.411975 4.710385 6.300209 6.400447 8.202149 10.421702 11.557244 10.562589 12.696028 11.804327 12.819023 3.836625 2.501789 2.546838 4.336642 3.833474 1.781232 0.000000 5.303843 5.767173 2.781237 6.944227 3.379944 2.811118 2.167958 2.180615 1.107285 4.104349 4.572023 4.448115 4.327551 5.881646 8.011034 9.094941 8.255977 10.247257 9.515146 10.446443 4.041002 2.643777 3.831299 2.476441 3.093986 3.093410 2.504793 0.000000 6.288798 7.211575 3.458917 8.013028 3.962747 3.493451 2.173963 2.196923 1.107186 4.620781 5.436120 5.058027 5.403804 7.094636 9.159097 10.091510 9.595463 11.299938 10.861843 11.662063 4.155029 3.834992 4.349045 2.501465 2.484880 2.497086 2.570652 1.787988 0.000000 4.600539 6.253708 2.168654 6.845288 2.893321 4.295087 2.691408 4.648898 4.172832 1.121184 3.508815 2.182695 3.499851 5.869760 8.244289 9.161305 8.911699 10.536925 10.321392 11.071741 2.751568 4.799452 5.001383 2.897246 2.529042 4.638485 5.742388 4.689639 4.803310 0.000000 4.114919 5.241425 2.111866 6.292984 2.625537 4.067001 3.393102 4.925034 4.619794 1.102978 2.474440 2.157001 2.789432 5.133177 7.600583 8.683462 8.047613 9.987711 9.443241 10.337777 3.008227 4.247814 4.721984 3.665885 3.707899 5.211604 5.923827 4.809393 5.517256 1.786579 0.000000 5.973745 6.591965 2.945228 8.057109 2.225889 3.500075 4.298208 4.771193 5.116614 2.837775 1.103807 4.174653 4.548063 6.785490 9.271260 10.459954 9.500603 11.698784 10.855505 11.888104 2.485928 3.791465 3.672888 4.990486 4.477567 4.966373 5.655383 5.387335 6.116185 3.184322 2.069993 0.000000 7.009346 7.244258 3.463151 9.002015 2.176997 2.637851 4.631956 4.118097 4.919049 4.043243 1.105114 5.395306 5.526192 7.652778 10.132465 11.407261 10.186802 12.584842 11.498303 12.636203 2.584173 2.873046 2.376371 5.528742 4.888158 4.393958 4.751287 5.134012 5.944948 4.464544 3.544582 1.776007 0.000000 5.401420 5.469549 2.702820 7.289652 2.185909 2.878038 4.107957 4.282579 4.555720 3.154426 1.105765 4.165238 3.954071 5.925315 8.377748 9.674150 8.404958 10.825536 9.715985 10.854209 3.098163 2.627390 3.241873 4.739108 4.694115 4.861283 4.967703 4.474276 5.654368 3.960462 2.583375 1.795053 1.790370 0.000000 2.631798 4.686534 2.880130 4.720540 4.324361 5.299770 2.852032 5.322460 4.168140 2.207625 5.050552 1.105270 2.163855 3.981374 6.127337 6.925999 6.964790 8.313591 8.344007 8.952770 4.647750 5.416083 6.299719 2.090606 3.275242 5.643344 6.245173 4.260101 4.589697 2.524697 3.090396 5.022663 6.117254 4.996986 0.000000 2.639415 4.630425 3.466506 4.718703 4.646821 5.922199 4.064134 6.343237 5.470030 2.167349 4.860503 1.106754 2.165552 3.956500 6.111550 6.931171 6.920290 8.308196 8.297444 8.923933 4.951268 6.012431 6.786847 3.630895 4.382712 6.637786 7.330539 5.550871 6.081524 2.484991 2.442878 4.499326 5.954768 4.763114 1.772991 0.000000 2.123658 2.671990 3.335274 3.959965 4.329312 5.253904 4.370703 6.006714 5.291011 2.812782 4.129336 2.197693 1.105840 2.687020 5.144026 6.347168 5.462200 7.569688 6.848069 7.795725 5.133039 4.887596 6.108578 4.141388 5.161827 6.663242 6.783549 4.935683 6.154194 3.831093 2.610918 4.129564 5.151043 3.470620 3.100486 2.535655 0.000000 2.127657 2.778762 2.696361 3.978838 3.958349 4.514326 3.249439 4.888988 3.902468 2.831148 4.333805 2.193479 1.102706 2.738405 5.179418 6.358983 5.533314 7.592942 6.919293 7.844999 4.820155 4.105067 5.537492 2.866250 4.240851 5.647393 5.565288 3.390898 4.660118 3.846330 3.215979 4.681424 5.319935 3.768540 2.538579 3.098506 1.787993 0.000000 2.279137 3.220824 6.579326 1.022269 7.977174 8.713023 6.785136 8.887534 7.608444 5.992347 8.220665 4.488705 3.768485 2.038369 2.097966 2.568536 3.391937 3.974368 4.540866 4.787427 8.637565 8.335441 9.747755 5.896184 7.510676 9.526628 9.547902 7.117206 7.985284 6.631538 6.313201 8.213099 9.277679 7.634692 4.393180 4.423294 4.252256 4.237731 0.000000 4.597137 4.931768 8.884515 2.638824 10.288361 10.955495 8.999992 11.060621 9.722401 8.315497 10.517278 6.798707 6.079037 4.024015 2.186120 1.097735 3.452243 2.175583 3.912620 3.442971 10.958050 10.517990 12.000713 8.053001 9.715330 11.723519 11.646524 9.164310 9.993066 8.912685 8.622772 10.509454 11.560295 9.879061 6.621058 6.651437 6.482500 6.468980 2.330423 0.000000 4.163547 2.239833 7.579862 2.743252 8.630428 8.973288 8.131798 9.450586 8.479948 7.457818 8.492422 6.386286 4.953892 2.757251 2.177474 3.445074 1.091918 3.927791 2.186455 3.455508 9.603740 8.192033 9.870061 7.561802 9.140245 10.374070 9.830019 7.626171 9.083682 8.449606 7.447668 8.746095 9.323477 7.544666 6.689016 6.627813 4.845280 4.941417 3.752633 4.351319 0.000000 6.802903 6.465140 11.075214 4.596198 12.426385 12.970811 11.230455 13.108172 11.796915 10.607385 12.560701 9.132612 8.226582 5.906506 3.443529 2.169020 3.931575 1.095704 3.435857 2.182098 13.185828 12.402744 13.997507 10.311889 12.025239 13.861638 13.584830 11.110620 12.067434 11.287129 10.837967 12.611612 13.552542 11.806455 9.014545 9.021086 8.493616 8.504382 4.658188 2.494878 5.023444 0.000000 6.520879 4.745596 10.066249 4.655517 11.101009 11.354958 10.554584 11.789692 10.803382 9.956009 10.929904 8.835311 7.439095 5.129871 3.431702 3.910808 2.164904 3.433690 1.095935 2.177596 12.092169 10.511366 12.229176 9.939286 11.572793 12.749140 12.072263 9.887515 11.332981 10.931866 9.935528 11.192838 11.711767 9.943903 9.069572 9.008475 7.326388 7.414828 5.507742 5.008543 2.505883 4.345436 0.000000 7.567724 6.411446 11.589474 5.355057 12.790659 13.159905 11.908044 13.440915 12.277180 11.312168 12.754208 9.986722 8.786997 6.338711 3.935100 3.442911 3.453467 2.183224 2.183855 1.095027 13.692507 12.417405 14.114231 11.124530 12.841660 14.326612 13.787331 11.434631 12.664706 12.163229 11.405953 12.921272 13.635521 11.851401 10.044409 10.012438 8.848609 8.900911 5.863007 4.348000 4.360173 2.519661 2.514861 0.000000 C16H24N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:11,20,18,19,8,9,12,6,16,17,7,10,13,5,15,14,4,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,9.3,10.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7s8;s3;s5;s10;s1s12;s1s2s4;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8679352 0.0968777 0.0960374 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= 14196 NPrTT= 71368 LenC2= 11349 LenP2D= 35225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.97D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.460559673050 -882.411123839018 0.049435834032 -882.730609786330 -0.319485947312 -882.732319004153 -0.001709217823 -882.857395802068 -0.125076797915 -882.898483881177 -0.041088079109 -882.899494012675 -0.001010131498 -882.899704272037 -0.000210259362 -882.899712446699 -0.000008174662 -882.899693693905 0.000018752794 -882.899693252648 0.000000441257 -882.899694116630 -0.000000863981 -882.899694173042 -0.000000056413 -882.899694200157 -0.000000027115 -882.899694201538 -0.000000001381 -882.899694201629 -0.000000000091 -882.899694201670 -0.000000000041 -882.899694202 17 8.783959243851e+02 -5.012242034006e+03 1.772843723359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605164. IVT= 207038 IEndB= 207038 NGot= 4160749568 MDV= 3683863405 LenX= 3683863405 LenY= 3683801460 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484411064. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.73D+02 1.32D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 8.89D+01 2.40D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.20D-01 9.20D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.40D-04 9.62D-04. 68 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.14D-08 1.89D-05. 5 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.21D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 7.64D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.375 6.080 170.217 12.019 -18.792 150.567 402.045 16.178 318.468 27.143 -65.144 251.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2379.200S 2017-05-11T03:45:48.000+02:00 -18.79615 -18.74759 -14.04405 -13.98557 -10.04612 -9.95597 -9.94442 -9.92421 -9.92005 -9.91294 -9.90866 -9.90753 -9.90380 -9.90041 -9.89917 -9.89752 -9.88828 -9.88787 -9.88587 -9.88181 -1.00539 -0.92455 -0.87024 -0.83749 -0.76947 -0.72840 -0.70146 -0.69501 -0.67701 -0.67376 -0.62762 -0.61388 -0.58124 -0.56379 -0.55446 -0.53479 -0.51806 -0.51440 -0.49405 -0.48572 -0.46852 -0.44403 -0.43690 -0.42276 -0.41525 -0.40122 -0.39565 -0.39418 -0.38972 -0.38754 -0.38412 -0.38078 -0.37051 -0.36500 -0.35357 -0.33718 -0.33205 -0.33025 -0.32348 -0.32235 -0.31672 -0.31410 -0.30510 -0.30234 -0.29686 -0.29010 -0.27820 -0.27225 -0.26603 -0.26221 -0.24696 -0.22583 -0.22476 -0.19308 -0.16349 -0.04089 -0.03618 0.00953 0.05148 0.06703 0.08051 0.08460 0.09312 0.10065 0.10430 0.10711 0.10733 0.10867 0.11996 0.12889 0.13135 0.13243 0.13530 0.13728 0.14039 0.15403 0.15538 0.15917 0.16363 0.17033 0.17351 0.17526 0.18006 0.18586 0.18876 0.19115 0.19626 0.20185 0.20538 0.21538 0.21702 0.22127 0.22605 0.22949 0.23903 0.24139 0.24821 0.25293 0.25705 0.26260 0.26849 0.28098 0.28349 0.28537 0.29055 0.29807 0.30161 0.30781 0.32112 0.32243 0.33056 0.33329 0.34103 0.34412 0.35021 0.35766 0.36058 0.36711 0.36998 0.37510 0.37944 0.38830 0.39174 0.39600 0.40126 0.40339 0.41310 0.42525 0.43094 0.43463 0.43782 0.44406 0.45458 0.46479 0.46713 0.47317 0.47996 0.48390 0.49788 0.50002 0.51953 0.53510 0.54167 0.55213 0.56192 0.57917 0.59231 0.59372 0.61416 0.62640 0.63729 0.65333 0.67106 0.70715 0.70981 0.73494 0.75714 0.80474 0.81537 0.83294 0.83827 0.84469 0.86152 0.88078 0.88808 0.89937 0.91405 0.91949 0.93429 0.93801 0.95744 0.96712 0.96864 0.96964 0.99804 1.01123 1.01758 1.03412 1.04649 1.05387 1.06162 1.08169 1.08853 1.10198 1.10711 1.12400 1.13634 1.15213 1.16860 1.18096 1.18710 1.19550 1.20560 1.20936 1.24057 1.25987 1.29063 1.29698 1.32855 1.35202 1.41014 1.41431 1.44570 1.47269 1.48875 1.58660 1.68172 1.73420 22.29115 22.39042 22.47339 22.51869 22.54616 22.55917 22.58078 22.59165 22.62450 22.63401 22.65374 22.66465 22.67546 22.68096 22.68646 22.77174 31.49771 31.56231 41.51945 41.54132 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 O O N N 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 -0.317258 -0.269192 -0.123860 -0.463720 0.033872 -0.411539 -0.367371 -0.416306 -0.391035 -0.344959 -0.763647 -0.458076 -0.234184 0.254135 0.480091 -0.445036 -0.357609 -0.196223 -0.210808 -0.258786 0.170814 0.204696 0.187865 0.210851 0.173697 0.189891 0.215172 0.206407 0.192150 0.191149 0.217211 0.213825 0.217816 0.230692 0.217941 0.219756 0.218210 0.256483 0.326759 0.221249 0.300149 0.225276 0.225526 0.227926 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 O O N N C C C C C C C C C C C C C C C C -0.317258 -0.269192 -0.123860 -0.136961 0.204685 -0.018978 0.017178 -0.011243 0.007522 0.063401 -0.101313 -0.020379 0.240509 0.254135 0.480091 -0.223788 -0.057460 0.029053 0.014718 -0.030860 0.00000 6.66982786e-01 9.21729595e-01 -5.04172421e-01 2.70374539e+02 6.07971483e+00 1.70217163e+02 1.20186602e+01 -1.87921252e+01 1.50566534e+02 -10.0219 -3.1412 -0.0006 0.0001 0.0005 3.0227 11.3609 15.8742 20.5947 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3291 15.7711 19.6351 40.7925 63.4401 69.9908 79.2182 97.4038 147.1142 162.0139 176.7907 199.3423 221.4691 249.5852 253.0053 301.3028 319.1480 323.3905 329.8807 341.0745 391.0289 407.8478 413.4210 438.4168 478.0098 509.3312 536.4908 541.1851 600.5835 616.3442 639.4966 696.0914 697.4964 701.3281 709.6205 765.3998 789.0397 815.3701 823.6508 826.4979 840.4267 870.4040 882.0136 895.7166 912.6398 917.0453 925.9329 970.6273 978.8473 984.0233 989.9073 995.8135 996.6909 1010.5621 1032.1745 1050.0874 1079.4675 1085.0166 1089.9552 1104.4463 1116.5770 1124.1843 1135.2293 1155.9880 1161.8609 1171.8847 1172.1646 1189.2738 1210.6783 1226.8945 1247.9544 1260.0510 1261.8905 1272.2319 1273.9920 1302.0800 1314.8446 1325.0405 1325.5912 1338.5842 1348.8166 1353.8800 1363.3412 1370.2643 1381.8445 1385.2460 1388.3667 1433.8893 1448.2092 1456.9168 1462.5705 1465.0606 1471.1308 1476.1133 1479.9487 1485.4015 1488.0608 1488.8545 1518.2283 1600.4094 1618.0542 1661.9472 2803.6290 2821.6321 2845.8237 2966.3954 2977.0409 2982.7619 2984.7907 3002.9627 3013.0016 3030.3887 3038.1148 3040.3527 3046.7237 3051.6760 3065.1352 3078.5950 3082.7376 3094.0831 3112.3119 3131.7258 3143.8891 3165.0676 3188.9053 3543.1391 3.9190 4.8370 3.4617 4.5667 4.3746 6.1418 3.3007 3.2486 3.5628 2.4268 4.0701 1.3657 2.2144 3.2600 2.8085 2.6200 2.1586 2.2677 3.2025 5.2465 3.2649 2.9215 3.2467 2.9371 2.6528 2.8257 3.3043 1.6764 5.4889 6.1753 1.2647 2.1436 2.5328 5.2909 8.2983 1.6733 1.4103 1.5095 2.5952 2.6230 1.2686 2.5186 1.7373 1.4959 1.4325 5.1887 1.9962 1.3531 2.0983 6.1451 1.6944 1.3043 1.3790 6.0301 2.3145 1.9727 2.0674 2.5142 1.5567 2.6703 1.7291 1.7270 2.1576 2.2305 3.0840 1.3174 1.0526 1.1129 1.7486 1.5613 1.3019 2.0392 1.2692 1.2421 1.1920 1.2893 1.2780 1.2716 1.3666 1.4217 1.4905 1.6595 1.5166 1.3463 1.5367 1.5150 2.7037 2.3772 1.0898 1.0874 1.0892 1.0724 1.0935 1.0735 1.0744 2.0170 1.1381 1.0654 2.2487 5.2919 6.0403 8.5266 1.0802 1.0717 1.0715 1.0620 1.0580 1.0390 1.0613 1.0610 1.0601 1.0959 1.0893 1.1030 1.0924 1.1035 1.0926 1.0976 1.0994 1.1059 1.0883 1.0868 1.0934 1.0996 1.0953 1.0760 0.0002 0.0007 0.0008 0.0045 0.0104 0.0177 0.0122 0.0182 0.0454 0.0375 0.0749 0.0320 0.0640 0.1196 0.1059 0.1401 0.1295 0.1397 0.2053 0.3596 0.2941 0.2863 0.3269 0.3326 0.3571 0.4319 0.5604 0.2893 1.1665 1.3822 0.3047 0.6120 0.7260 1.5333 2.4620 0.5776 0.5173 0.5913 1.0373 1.0557 0.5279 1.1242 0.7963 0.7071 0.7030 2.5709 1.0084 0.7511 1.1845 3.5058 0.9783 0.7620 0.8071 3.6283 1.4528 1.2817 1.4193 1.7439 1.0896 1.9191 1.2701 1.2860 1.6383 1.7561 2.4529 1.0660 0.8521 0.9274 1.5101 1.3847 1.1946 1.9076 1.1907 1.1845 1.1398 1.2879 1.3018 1.3154 1.4149 1.5009 1.5977 1.7922 1.6608 1.4894 1.7288 1.7128 3.0706 2.8797 1.3467 1.3599 1.3728 1.3562 1.3943 1.3781 1.3865 2.6221 1.4849 1.3914 3.0539 7.9859 9.3175 13.8759 5.0026 5.0273 5.1126 5.5060 5.5249 5.4461 5.5706 5.6370 5.6703 5.9292 5.9237 6.0070 5.9743 6.0547 6.0483 6.1290 6.1559 6.2378 6.2112 6.2801 6.3677 6.4899 6.5626 7.9588 0.5155 0.6929 0.0765 0.2571 0.5439 2.0697 0.4181 0.8693 4.1109 0.1477 2.9682 0.9737 2.3982 1.2190 2.4528 21.3218 5.4404 1.5040 0.3747 7.1251 1.1368 0.0030 0.6174 1.0686 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