Gaussian 09 GINC-KIMIK2124 CBGUSER 000051605 EM64L-G09RevD.01 15-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 282.1861999999998 0 1 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9189.inp" -scrdir="/scratch/" chk=000051605.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 000051605 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 6 8 9 14 15 18 15 7 15 31 7 23 24 25 26 10 11 12 13 12 27 13 28 29 30 16 17 19 32 20 33 22 34 35 21 36 21 37 38 39 40 41 1.4217 1.3705 1.361 1.3848 1.3664 1.432 1.2268 1.4447 1.3791 1.0155 1.5178 1.0959 1.098 1.095 1.0948 1.3903 1.3902 1.395 1.3947 1.3948 1.0862 1.3949 1.0857 1.0865 1.0868 1.3831 1.3832 1.3949 1.0861 1.3949 1.0857 1.5139 1.0957 1.0957 1.3947 1.0861 1.395 1.086 1.086 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 15 7 7 15 1 1 1 7 7 23 5 5 5 6 6 25 1 1 10 2 2 12 8 8 12 8 8 13 9 9 10 9 9 11 2 2 16 3 3 4 14 14 19 14 14 20 3 3 3 22 22 34 16 16 21 17 17 21 19 19 20 18 18 18 39 39 40 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 14 18 15 31 31 7 23 24 23 24 24 6 25 26 25 26 26 10 11 11 12 13 13 12 27 27 13 28 28 10 29 29 11 30 30 16 17 17 4 5 5 19 32 32 20 33 33 22 34 35 34 35 35 21 36 36 21 37 37 20 38 38 39 40 41 40 41 41 116.7922 117.6887 115.8516 123.7238 118.2116 118.0621 109.3994 109.0025 111.8375 109.4303 107.8381 109.3017 111.5507 106.4556 109.2636 110.3458 110.3228 108.7923 119.6854 119.6481 120.6665 119.9781 120.0227 119.9992 119.6585 120.5536 119.7879 119.671 122.6189 117.6755 120.0044 120.3261 119.6696 120.0004 121.5631 118.4103 119.1583 119.1309 121.7108 124.5837 109.6847 125.7316 119.1514 122.2648 118.5667 119.1346 120.934 119.9314 109.0123 109.4428 109.4496 109.7446 109.7467 109.4303 119.9976 120.0103 119.9913 120.0032 119.9993 119.9975 120.0024 120.0009 119.9967 110.9594 110.6032 110.6049 108.8419 108.8446 106.8727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 14 14 9 9 18 18 15 15 15 15 15 15 31 31 31 7 7 31 31 1 1 1 23 23 23 24 24 24 1 1 11 11 1 1 10 10 2 2 13 13 2 2 12 12 8 8 27 27 8 8 28 28 2 2 17 17 2 2 16 16 14 14 32 32 14 14 33 33 3 3 3 34 34 34 35 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 8 8 9 9 14 14 15 15 18 18 18 7 7 7 7 7 7 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 7 23 24 10 11 12 13 16 17 4 5 22 34 35 6 25 26 6 25 26 3 4 3 4 5 25 26 5 25 26 5 25 26 12 27 12 27 13 28 13 28 10 29 10 29 11 30 11 30 9 29 9 29 9 30 9 30 19 32 19 32 20 33 20 33 21 36 21 36 21 37 21 37 39 40 41 39 40 41 39 40 41 20 38 20 38 19 38 19 38 150.2312 -90.1465 30.8257 -149.993 30.0103 135.0826 -45.0056 -45.0008 135.0287 -0.0105 -179.9931 -179.9969 59.966 -59.9533 -90.0085 149.5648 32.2392 89.4057 -31.021 -148.3466 -179.9945 0.0231 0.5904 -179.3919 -61.5206 56.5967 176.8431 179.1207 -62.762 57.4844 60.3229 178.4402 -61.3134 179.9916 0.04 -0.0117 -179.9634 -179.9919 2.2003 0.0114 -177.7964 179.9112 -0.0989 -0.0006 179.9892 -179.9115 -1.7994 0.0003 178.1124 0.0063 -179.9836 179.9583 -0.0316 -0.0056 -178.1767 177.9095 -0.2617 -179.9591 -1.487 0.0106 178.4827 179.9646 -0.0476 -0.0051 179.9826 -0.0123 179.6545 -178.5413 1.1256 0.0013 -179.992 -179.9865 0.0202 -179.997 -59.1013 59.1028 -60.1464 60.7492 178.9533 60.1429 -178.9614 -60.7573 0.0087 179.9215 -179.6581 0.2546 -0.0032 -179.916 179.9901 0.0774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 11795 LenP2D= 36486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.94D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00402 0.00528 0.00567 0.01129 0.01420 0.01854 0.01923 0.01993 0.02103 0.02122 0.02156 0.02157 0.02157 0.02158 0.02161 0.02168 0.02174 0.02186 0.02190 0.02196 0.02200 0.02214 0.02233 0.02250 0.02270 0.02320 0.02395 0.02812 0.04444 0.05281 0.05492 0.05653 0.05690 0.05703 0.05814 0.05841 0.07038 0.09510 0.10860 0.11189 0.12944 0.13339 0.13585 0.14868 0.15633 0.15991 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16014 0.16036 0.16042 0.16088 0.20137 0.21409 0.21976 0.21998 0.22006 0.22037 0.22278 0.22935 0.23229 0.23423 0.23975 0.24606 0.24997 0.25038 0.25142 0.25531 0.28900 0.30235 0.31002 0.31327 0.33883 0.34140 0.34160 0.34181 0.34239 0.34244 0.34336 0.34376 0.34439 0.35156 0.35218 0.35251 0.35261 0.35270 0.35277 0.35306 0.35335 0.35545 0.36346 0.39395 0.41536 0.42290 0.42456 0.42917 0.43113 0.44947 0.45369 0.46442 0.46501 0.46573 0.46882 0.47275 0.47482 0.48585 0.49143 0.49856 0.51346 0.52173 0.54138 0.92409 RFO step: Lambda=-1.54197457D-08. 1 2 0.00101037 0.00000067 0.00000025 0.00000013 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 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 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 2.78707 2.66010 2.68400 2.67890 2.65924 2.81531 2.38166 2.76500 2.60303 1.92869 2.89088 2.09626 2.09422 2.09187 2.08609 2.67774 2.67742 2.67138 2.66657 2.65809 2.06747 2.67062 2.06682 2.06694 2.06828 2.67409 2.67056 2.67053 2.06804 2.66691 2.06762 2.88313 2.08856 2.08868 2.67268 2.07081 2.67485 2.07041 2.06931 2.08885 2.08537 2.08533 2.05799 2.11071 2.00809 2.12830 2.07947 2.07458 1.84929 1.91796 1.91993 1.92775 1.93414 1.91396 1.95561 1.92603 1.87417 1.89995 1.91626 1.89073 2.01622 2.17102 2.09593 2.03237 2.14369 2.10320 2.09537 2.07495 2.11286 2.08989 2.11740 2.07586 2.09036 2.07848 2.11432 2.09154 2.09795 2.09364 2.15295 2.01667 2.11147 2.17218 1.90934 2.20166 2.07636 2.10310 2.10364 2.08298 2.07585 2.12435 1.86011 1.89673 1.89544 1.96177 1.96151 1.88640 2.10775 2.08020 2.09521 2.10294 2.08432 2.09593 2.08483 2.09888 2.09947 1.91630 1.93541 1.93615 1.89133 1.89136 1.89209 3.13314 -1.06724 1.04166 3.12082 -0.01487 2.46189 -0.77452 -0.50647 2.70426 -0.00947 3.13179 3.11627 0.99825 -1.04992 -2.08987 2.07308 0.01567 1.00709 -1.11316 3.11262 3.12635 -0.01558 0.02928 -3.11265 -1.10668 1.02849 3.09556 3.10015 -1.04788 1.01919 0.97547 3.11063 -1.10548 3.13836 -0.00229 -0.00887 3.13367 3.13791 0.00614 0.00248 -3.12929 3.05476 -0.07947 0.00564 -3.12860 -3.05506 0.07603 -0.01201 3.11908 0.00481 3.13889 -3.13774 -0.00367 0.00789 -3.12323 3.13990 0.00878 -3.07661 0.05094 -0.00778 3.11977 3.07969 -0.05818 0.00545 -3.13242 0.00286 3.13650 -3.12468 0.00896 0.00185 3.14134 3.13961 -0.00408 3.13995 -1.05367 1.04988 -1.06717 1.02239 3.12595 1.06562 -3.12800 -1.02445 0.00426 3.14156 -3.12930 0.00799 -0.00665 3.13924 3.13706 -0.00024 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00006 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00000 0.00010 0.00005 0.00003 -0.00002 -0.00008 -0.00006 -0.00001 0.00001 -0.00003 0.00002 -0.00005 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00004 0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00031 -0.00030 -0.00029 -0.00026 -0.00025 -0.00024 -0.00027 -0.00026 -0.00025 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 2.78710 2.66009 2.68390 2.67886 2.65920 2.81532 2.38171 2.76501 2.60301 1.92869 2.89089 2.09626 2.09421 2.09184 2.08611 2.67776 2.67743 2.67140 2.66659 2.65808 2.06747 2.67060 2.06682 2.06695 2.06829 2.67411 2.67056 2.67052 2.06804 2.66691 2.06762 2.88314 2.08855 2.08869 2.67268 2.07081 2.67485 2.07042 2.06931 2.08885 2.08536 2.08533 2.05799 2.11077 2.00812 2.12826 2.07950 2.07457 1.84930 1.91795 1.91995 1.92774 1.93412 1.91398 1.95563 1.92599 1.87419 1.89995 1.91622 1.89078 2.01623 2.17103 2.09591 2.03235 2.14375 2.10317 2.09538 2.07493 2.11287 2.08990 2.11737 2.07587 2.09038 2.07845 2.11433 2.09155 2.09794 2.09364 2.15292 2.01670 2.11147 2.17218 1.90938 2.20162 2.07637 2.10306 2.10367 2.08297 2.07584 2.12437 1.86011 1.89675 1.89541 1.96182 1.96150 1.88638 2.10775 2.08018 2.09522 2.10295 2.08431 2.09592 2.08483 2.09889 2.09945 1.91629 1.93541 1.93614 1.89134 1.89136 1.89211 3.13282 -1.06757 1.04136 3.12109 -0.01463 2.46251 -0.77383 -0.50675 2.70402 -0.00979 3.13147 3.11521 0.99712 -1.05101 -2.08871 2.07424 0.01679 1.00793 -1.11230 3.11343 3.12611 -0.01582 0.02934 -3.11259 -1.10661 1.02852 3.09562 3.10022 -1.04783 1.01927 0.97556 3.11069 -1.10540 3.13834 -0.00230 -0.00886 3.13369 3.13796 0.00617 0.00249 -3.12929 3.05486 -0.07943 0.00567 -3.12862 -3.05514 0.07597 -0.01202 3.11909 0.00478 3.13892 -3.13779 -0.00366 0.00788 -3.12326 3.13990 0.00877 -3.07657 0.05099 -0.00778 3.11978 3.07966 -0.05821 0.00545 -3.13242 0.00287 3.13649 -3.12469 0.00894 0.00185 3.14134 3.13960 -0.00409 3.13964 -1.05397 1.04959 -1.06743 1.02214 3.12570 1.06535 -3.12827 -1.02470 0.00425 3.14155 -3.12930 0.00799 -0.00664 3.13925 3.13707 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000006 0.004399 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.262665e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 6 8 9 14 15 18 15 7 15 31 7 23 24 25 26 10 11 12 13 12 27 13 28 29 30 16 17 19 32 20 33 22 34 35 21 36 21 37 38 39 40 41 1.4749 1.4077 1.4203 1.4176 1.4072 1.4898 1.2603 1.4632 1.3775 1.0206 1.5298 1.1093 1.1082 1.107 1.1039 1.417 1.4168 1.4136 1.4111 1.4066 1.0941 1.4132 1.0937 1.0938 1.0945 1.4151 1.4132 1.4132 1.0944 1.4113 1.0941 1.5257 1.1052 1.1053 1.4143 1.0958 1.4155 1.0956 1.095 1.1054 1.1035 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 15 7 7 15 1 1 1 7 7 23 5 5 5 6 6 25 1 1 10 2 2 12 8 8 12 8 8 13 9 9 10 9 9 11 2 2 16 3 3 4 14 14 19 14 14 20 3 3 3 22 22 34 16 16 21 17 17 21 19 19 20 18 18 18 39 39 40 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 14 18 15 31 31 7 23 24 23 24 24 6 25 26 25 26 26 10 11 11 12 13 13 12 27 27 13 28 28 10 29 29 11 30 30 16 17 17 4 5 5 19 32 32 20 33 33 22 34 35 34 35 35 21 36 36 21 37 37 20 38 38 39 40 41 40 41 41 117.9142 120.9345 115.0549 121.9425 119.1447 118.8645 105.9566 109.891 110.0036 110.452 110.8183 109.662 112.0482 110.3534 107.3819 108.8591 109.7938 108.3311 115.5207 124.3903 120.0882 116.4463 122.8241 120.5046 120.056 118.8858 121.0582 119.7417 121.318 118.9379 119.769 119.088 121.1417 119.8364 120.2039 119.9569 123.3547 115.5466 120.9783 124.4569 109.3972 126.1459 118.9667 120.4988 120.5295 119.3459 118.9373 121.7165 106.5762 108.6746 108.6005 112.4014 112.3864 108.0829 120.7654 119.1865 120.0465 120.4895 119.4226 120.0878 119.4521 120.257 120.2905 109.7959 110.8908 110.9331 108.3655 108.3672 108.409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 14 14 9 9 18 18 15 15 15 15 15 15 31 31 31 7 7 31 31 1 1 1 23 23 23 24 24 24 1 1 11 11 1 1 10 10 2 2 13 13 2 2 12 12 8 8 27 27 8 8 28 28 2 2 17 17 2 2 16 16 14 14 32 32 14 14 33 33 3 3 3 34 34 34 35 35 35 16 16 36 36 17 17 37 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 6 6 6 8 8 9 9 14 14 15 15 18 18 18 7 7 7 7 7 7 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 7 23 24 10 11 12 13 16 17 4 5 22 34 35 6 25 26 6 25 26 3 4 3 4 5 25 26 5 25 26 5 25 26 12 27 12 27 13 28 13 28 10 29 10 29 11 30 11 30 9 29 9 29 9 30 9 30 19 32 19 32 20 33 20 33 21 36 21 36 21 37 21 37 39 40 41 39 40 41 39 40 41 20 38 20 38 19 38 19 179.5156 -61.1481 59.6829 178.8098 -0.8519 141.056 -44.3765 -29.0187 154.9425 -0.5427 179.4382 178.5492 57.1956 -60.156 -119.7405 118.7786 0.898 57.7018 -63.7792 178.3402 179.1268 -0.8927 1.6777 -178.3418 -63.4079 58.9279 177.3624 177.6252 -60.0389 58.3956 55.8904 178.2262 -63.3393 179.8146 -0.1313 -0.5081 179.546 179.7893 0.352 0.1422 -179.2952 175.0249 -4.5534 0.323 -179.2553 -175.0422 4.3564 -0.6883 178.7103 0.2758 179.8453 -179.7795 -0.21 0.4522 -178.9478 179.903 0.5029 -176.2766 2.9186 -0.4456 178.7496 176.4532 -3.3333 0.3123 -179.4743 0.1641 179.7081 -179.0309 0.5131 0.106 179.9857 179.8865 -0.2338 179.906 -60.3707 60.1539 -61.1444 58.5789 179.1035 61.0554 -179.2213 -58.6967 0.2442 179.998 -179.2959 0.4579 -0.381 179.8654 179.7401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.1861999999998 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-4.4984 13.6875 6.2692 3.4454 1.2722 -4.7177 -4.4984 13.6875 6.2692 -53.4532 33.2115 18.7819 23.9604 -1.0300 -7.2709 -15.4442 -27.1978 -11.2069 33.9900 -9976.4096 -2469.7239 -978.8789 -15.8697 321.7986 4.5938 -22.8836 -27.9063 -21.1786 -1987.6247 -2046.0982 -570.8581 13.8058 54.6701 -84.7861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.636558 0.000000 4.877954 9.886497 0.000000 4.955918 10.238866 2.361256 0.000000 2.881153 8.348070 2.272704 2.352408 0.000000 1.474856 6.540691 4.588890 4.009646 2.482263 0.000000 2.399158 7.932554 3.668516 2.903677 1.463177 1.529787 0.000000 1.407666 4.234279 6.014556 6.179664 4.191993 2.469935 3.727548 0.000000 4.222924 1.420312 8.530244 8.839448 6.935893 5.139154 6.517128 2.818182 0.000000 2.389175 3.705981 6.662986 7.205732 5.025068 3.742002 4.776419 1.416999 2.439552 0.000000 2.498390 3.763088 6.812183 6.675590 5.027152 2.901541 4.398730 1.416832 2.443914 2.455258 0.000000 3.691998 2.409156 7.915180 8.477123 6.363566 4.914432 6.090119 2.446005 1.413634 1.406603 2.831826 0.000000 3.767151 2.486211 8.048848 8.038962 6.371567 4.314144 5.803906 2.447710 1.411089 2.828310 1.413230 2.452477 0.000000 6.566243 1.417614 10.538010 10.848603 9.132486 7.302103 8.754970 5.170169 2.469207 4.846254 4.432763 3.632539 3.051976 0.000000 4.178856 9.484760 1.407209 1.260322 1.377466 3.559925 2.484140 5.418485 8.085196 6.289669 6.107328 7.585005 7.441881 10.159648 0.000000 6.557419 2.493580 10.030300 10.386891 8.843697 7.164355 8.603486 5.245269 2.987138 5.112153 4.428276 4.105645 3.211733 1.415066 9.729370 0.000000 7.836643 2.394711 11.934224 12.179207 10.472781 8.546827 10.017759 6.432791 3.677802 6.072684 5.650057 4.794369 4.238324 1.413198 11.520364 2.461332 0.000000 6.307803 11.204345 1.489800 2.768671 3.639295 5.876152 4.919122 7.414606 9.867651 8.098905 8.108052 9.313329 9.329588 11.764989 2.444460 11.148285 13.166863 0.000000 7.835639 3.760422 11.042966 11.361151 9.981268 8.322705 9.765981 6.565169 4.384337 6.507163 5.650652 5.515602 4.471557 2.436487 10.768681 1.413185 2.826991 12.064438 0.000000 8.926577 3.696972 12.785420 13.009454 11.439981 9.531301 11.024137 7.541639 4.878477 7.280630 6.646056 6.042009 5.253888 2.437958 12.399888 2.833245 1.411268 13.938564 2.443879 0.000000 8.933426 4.235944 12.385370 12.639853 11.225005 9.437967 10.917062 7.605981 5.170424 7.474326 6.653005 6.350958 5.356660 2.822058 12.063862 2.458082 2.454044 13.436877 1.414322 1.415470 0.000000 7.111171 11.650516 2.417466 4.260730 4.681040 6.933602 6.085241 8.109762 10.378757 8.586561 8.887432 9.728625 10.003446 12.191623 3.720998 11.528585 13.604732 1.525689 12.414671 14.350103 13.806907 0.000000 2.125794 6.509513 5.593305 4.697155 3.438107 1.109291 2.180986 2.773011 5.171235 4.083011 2.877479 5.118382 4.223320 7.274430 4.452433 7.264808 8.413854 6.829851 8.407108 9.411908 9.414734 7.962692 0.000000 2.126399 6.525473 4.458934 3.881432 2.729822 1.108215 2.184823 2.763851 5.157465 4.089493 2.847449 5.118054 4.199577 7.094118 3.511331 6.753104 8.374652 5.620385 7.802190 9.232891 8.984638 6.663686 1.812715 0.000000 2.613989 8.127263 4.281165 3.645563 2.119659 2.158796 1.106969 3.957344 6.733474 4.824984 4.791223 6.173333 6.150756 9.084419 3.201916 9.092124 10.298340 5.561255 10.326372 11.395694 11.415086 6.665042 2.503346 3.089442 0.000000 3.371072 8.707839 3.900021 2.420591 2.079560 2.168551 1.103911 4.597674 7.307402 5.758652 5.033152 7.019666 6.443602 9.444347 2.524432 9.234796 10.681637 4.905389 10.321913 11.626165 11.468426 6.243947 2.505464 2.542584 1.792388 0.000000 2.571023 4.588773 6.371509 7.142390 4.838448 4.042713 4.762977 2.168552 3.439279 1.094058 3.438381 2.182513 3.922187 5.778493 6.123516 6.055185 6.975275 7.832420 7.444946 8.204996 8.417422 8.223902 4.508658 4.527830 4.660967 5.827473 0.000000 2.789699 4.645627 6.686495 6.209855 4.888268 2.596118 4.117608 2.194209 3.427968 3.454580 1.093712 3.925386 2.165457 5.128340 5.833113 4.985118 6.282899 7.889982 6.054116 7.154882 7.061261 8.808727 2.392471 2.347832 4.644036 4.532941 4.350734 0.000000 4.571306 2.598679 8.575445 9.326346 7.135002 5.885781 6.958980 3.445257 2.167508 2.183159 3.925400 1.093778 3.435123 3.851412 8.361877 4.465651 4.857885 9.975419 5.825776 6.128820 6.546115 10.266068 6.123498 6.130352 6.961383 7.938118 2.536694 5.018823 0.000000 4.667426 2.743991 8.782086 8.599788 7.135009 4.971454 6.497711 3.440194 2.177845 3.922680 2.177125 3.443874 1.094488 2.850870 8.118949 2.922645 3.861791 9.991906 3.964589 4.697413 4.745863 10.714255 4.751194 4.726887 6.910620 7.006265 5.016525 2.488997 4.335684 0.000000 2.662337 7.921008 2.377589 3.237891 1.020620 2.806785 2.153398 3.884956 6.534971 4.468813 4.912662 5.809829 6.163711 8.756715 2.072780 8.494620 10.113942 3.864097 9.674133 11.113286 10.923134 4.605019 3.838297 3.084975 2.560160 3.004337 4.139719 4.992312 6.481186 7.024299 0.000000 5.759810 2.760988 8.981384 9.413267 7.888798 6.360706 7.750197 4.528087 2.734404 4.476496 3.806184 3.679033 2.825831 2.184471 8.730006 1.094358 3.452549 10.079517 2.183102 3.927495 3.450537 10.440638 6.585489 5.890100 8.296205 8.393252 5.393076 4.367848 4.167517 2.773146 7.526800 0.000000 8.079935 2.574896 12.410481 12.628882 10.830883 8.853183 10.298701 6.682427 3.924584 6.220739 5.994645 4.910579 4.611167 2.165771 11.954353 3.441815 1.094139 13.702549 3.920837 2.193710 3.455393 14.165795 8.644947 8.810063 10.468165 10.990807 7.064700 6.677373 4.858025 4.329665 10.459261 4.341522 0.000000 6.492232 11.201227 2.120247 2.686076 3.955063 5.891297 5.087733 7.516762 9.882948 8.325767 8.028227 9.479042 9.227654 11.647633 2.688280 10.939349 13.038105 1.105220 11.764453 13.724942 13.142889 2.198738 6.799141 5.455055 5.886028 4.926072 8.199732 7.696823 10.212461 9.787181 4.317996 9.874601 13.634152 0.000000 6.795416 11.956672 2.119340 2.731934 3.961380 6.268727 5.108396 8.008534 10.587877 8.728430 8.732570 10.005773 10.017392 12.577988 2.708980 12.024210 13.969249 1.105281 12.975782 14.784102 14.330711 2.198599 7.136344 6.139252 5.620126 4.958003 8.416962 8.467095 10.678252 10.685654 4.321428 10.971383 14.459603 1.789272 0.000000 8.101846 4.655176 10.872703 11.218722 9.998042 8.489457 9.884274 6.929976 5.069244 6.978392 6.017815 6.127450 5.006917 3.427673 10.663067 2.169860 3.922783 11.788604 1.095826 3.439081 2.180177 12.095331 8.655777 7.845991 10.540730 10.386669 7.891083 6.313136 6.494169 4.509607 9.717614 2.503538 5.016562 11.418278 12.735664 0.000000 9.906758 4.563674 13.858659 14.045304 12.470690 10.507734 12.007681 8.515149 5.816463 8.225882 7.612903 6.954937 6.211159 3.429256 13.449871 3.928851 2.170528 15.021601 3.439002 1.095616 2.181480 15.441968 10.330330 10.240723 12.344262 12.599453 9.134176 8.104050 6.973856 5.620894 12.150527 5.023080 2.524807 14.807104 15.857913 4.348178 0.000000 9.915684 5.330625 13.194693 13.429680 12.116186 10.354806 11.830347 8.614345 6.247176 8.527284 7.621812 7.426533 6.363608 3.917088 12.892869 3.449179 3.446118 14.183312 2.181774 2.183168 1.095030 14.532577 10.332943 9.838226 12.373978 12.337630 9.469703 7.954842 7.616749 5.691227 11.837793 4.354308 4.364150 13.834169 15.097522 2.514780 2.517048 0.000000 8.158554 12.661407 3.390672 4.899352 5.661005 7.896109 7.019959 9.154802 11.400698 9.664497 9.875481 10.789764 10.987736 13.149355 4.579526 12.426841 14.561217 2.166074 13.251078 15.257026 14.654320 1.105372 8.898971 7.573989 7.619177 7.067596 9.321981 9.742517 11.333573 11.656487 5.666815 11.334524 15.155775 2.547191 2.546436 12.870058 16.351585 15.337966 0.000000 6.890660 11.021590 2.672368 4.671776 4.784469 6.826197 6.202167 7.737888 9.807555 8.149511 8.467069 9.193221 9.484272 11.489653 3.996103 10.763047 12.900280 2.178585 11.598910 13.591952 12.999116 1.103528 7.895849 6.451530 6.860739 6.464795 7.838827 8.447804 9.702112 10.178608 4.572874 9.670346 13.505656 2.546769 3.112995 11.240658 14.686075 13.696438 1.791170 0.000000 7.176147 11.787657 2.671184 4.698555 4.789036 7.153956 6.218592 8.215559 10.516655 8.559325 9.137026 9.734318 10.253609 12.431108 4.009840 11.863473 13.839969 2.179106 12.825458 14.660121 14.198514 1.103512 8.187551 7.039242 6.633257 6.488937 8.064428 9.154703 10.189999 11.044781 4.575086 10.787363 14.337674 3.113424 2.547937 12.576372 15.744350 14.971051 1.791176 1.790152 0.000000 0.5921461 0.0755792 0.0718816 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= 237 237 239 240 240 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 10826 LenP2D= 33508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.12D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 235 235 235 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1013.13760078994 -1013.16734502404 -0.029744234097 -1013.41635653176 -0.249011507718 -1013.27903072911 0.137325802646 -1013.51747251965 -0.238441790536 -1013.53346882441 -0.015996304768 -1013.53467843303 -0.001209608617 -1013.53485240371 -0.000173970679 -1013.53486503133 -0.000012627617 -1013.53486266848 0.000002362850 -1013.53486205804 0.000000610441 -1013.53486312192 -0.000001063884 -1013.53486314749 -0.000000025568 -1013.53486317465 -0.000000027158 -1013.53486317862 -0.000000003979 -1013.53486317868 -0.000000000054 -1013.53486317870 -0.000000000019 -1013.53486317875 -0.000000000050 -1013.53486318 18 1.010200976744e+03 -5.713757438356e+03 2.016224806753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072962. IVT= 221936 IEndB= 221936 NGot= 4160749568 MDV= 3602363467 LenX= 3602363467 LenY= 3602296462 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19564852e-01 1.41686381e-01 -6.15820989e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 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 0.022049503 -0.008693236 0.025927756 -0.031609435 -0.008941869 0.027218250 0.004083986 -0.011116981 0.028431664 -0.005868814 0.018665688 -0.046124783 0.008259989 0.007080733 0.010161321 0.008699208 0.001011277 -0.023953407 0.003471177 -0.002751747 0.004506590 -0.000137866 -0.000400616 -0.006212917 0.021251071 -0.004087724 -0.006910093 0.003274862 -0.003140051 0.013697355 -0.016713166 0.002223563 -0.011646832 -0.001110859 -0.001145218 0.012131550 0.001386413 -0.004356816 -0.012498007 0.003641587 -0.004841114 0.001779632 -0.003226156 -0.034126751 0.018173760 0.013609974 0.021277558 -0.002680263 -0.018200894 -0.009904051 -0.000270814 0.004333663 0.025441017 -0.000609355 0.005129860 0.007526035 -0.001172891 -0.009304982 0.000762780 -0.002353973 -0.007136175 0.010894144 -0.009460647 0.000146499 -0.007033334 0.006969839 -0.001889381 -0.004214929 -0.009519992 -0.004607989 0.004632866 -0.001352730 0.001440750 -0.007977611 -0.001839071 0.000014907 0.000758862 -0.006528263 0.005248815 -0.001114907 0.002219755 0.003886661 -0.001337084 -0.004081666 -0.003419781 0.001776138 0.004288916 -0.005617906 0.002579301 -0.001594785 -0.000890349 0.001550389 0.004047535 0.005320699 -0.003701059 0.002705214 -0.000380250 -0.006118510 0.002687582 -0.004333637 0.002608586 -0.006399771 0.002184449 0.001548615 -0.007677149 0.003738313 0.005114051 -0.000884215 -0.006013792 -0.001061081 -0.001863087 -0.002629340 0.004647099 -0.003760503 0.000771522 0.006290966 -0.001588000 -0.005161924 0.000811885 0.004156216 0.006308785 -0.001136863 0.001880281 0.046124783 0.010541350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1013.56187414796 -1013.56188272277 -0.000008574808 -1013.56188260349 0.000000119280 -1013.56188277143 -0.000000167940 -1013.56188277379 -0.000000002362 -1013.56188277688 -0.000000003089 -1013.56188277699 -0.000000000106 -1013.56188277696 0.000000000024 -1013.56188278 8 1.008637319153e+03 -5.540321507211e+03 1.930439509956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072962. IVT= 221936 IEndB= 221936 NGot= 4160749568 MDV= 3602363467 LenX= 3602363467 LenY= 3602296462 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801500 -18.800670 -18.792697 -18.739692 -14.027535 -10.039410 -9.972002 -9.970152 -9.968316 -9.966827 -9.951172 -9.946735 -9.919207 -9.918451 -9.915537 -9.914557 -9.912952 -9.911988 -9.910448 -9.907905 -9.906442 -9.892385 -0.999472 -0.981859 -0.976039 -0.918515 -0.852967 -0.789705 -0.775234 -0.720307 -0.696901 -0.693471 -0.683083 -0.679814 -0.654905 -0.605991 -0.577306 -0.571962 -0.557077 -0.547602 -0.536210 -0.526023 -0.498985 -0.493584 -0.483733 -0.454897 -0.449881 -0.443195 -0.429584 -0.418421 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0.435620 0.437133 0.446626 0.447975 0.457503 0.471713 0.479533 0.489012 0.505077 0.515637 0.525022 0.543226 0.557294 0.585705 0.593058 0.595320 0.609592 0.613090 0.622403 0.624381 0.632411 0.643221 0.648621 0.665864 0.682821 0.708339 0.731375 0.748093 0.753779 0.766367 0.778319 0.800320 0.820296 0.835078 0.855255 0.872565 0.874623 0.877321 0.882813 0.891210 0.902500 0.910718 0.917197 0.928614 0.939353 0.951016 0.963696 0.979285 0.986855 0.999649 1.009854 1.033814 1.044920 1.051019 1.066912 1.071976 1.082179 1.084934 1.101890 1.114529 1.130788 1.138068 1.162410 1.179660 1.192591 1.196719 1.250052 1.265293 1.273338 1.309773 1.329908 1.360303 1.440806 1.468961 1.480858 1.650602 1.711503 1.769826 1.832765 22.260857 22.296213 22.359372 22.488984 22.499985 22.508740 22.518914 22.552298 22.566170 22.609980 22.613539 22.620549 22.625914 22.660122 22.700676 22.763106 22.765137 31.476943 41.518327 41.536493 41.552280 41.583388 29.115521 29.116168 29.116380 29.117958 22.045802 15.959740 15.957037 15.957276 15.956849 15.958415 15.960067 15.957533 15.954924 15.954276 15.954587 15.954833 15.956257 15.956290 15.954762 15.954665 15.956304 15.956614 2.409823 2.547049 2.519079 2.755339 2.041299 1.565969 1.563367 1.636562 1.666805 1.599075 1.627927 1.664395 1.821768 1.665022 1.649169 1.588191 1.505925 1.579996 1.569377 1.512768 1.303794 1.554573 1.626717 1.285236 1.357603 1.387134 1.153097 1.443095 1.338273 1.476305 1.310452 1.394859 1.259012 1.523361 1.575915 1.532230 1.474131 1.487010 1.403421 1.338700 1.475467 1.441018 1.362536 1.498897 1.466019 1.208890 1.449589 2.043466 1.959847 1.774591 1.769466 2.261111 1.145197 1.142365 2.438780 1.951906 1.603541 1.839889 1.354991 1.532789 1.445719 1.741767 2.386971 2.080851 2.156767 2.108403 1.403128 1.448812 1.646020 1.501038 1.299274 1.740773 1.303424 1.298656 1.571244 1.284525 1.326542 1.172029 1.348984 1.344481 1.410339 1.470017 1.669386 1.361738 1.342395 1.088400 1.261691 1.395947 1.445185 1.884493 1.833278 1.229323 1.761616 1.080829 1.422312 1.253689 1.470828 1.403961 1.640490 1.329595 1.181079 1.553366 1.440923 1.453142 1.491736 1.478267 1.392546 1.452263 1.579944 1.444439 1.412422 1.565942 1.852068 1.653579 1.620808 1.639821 1.893129 2.118010 1.726560 1.856541 1.659381 1.721748 1.597996 1.483159 2.138855 1.660280 1.587710 1.693390 1.910622 1.973641 2.066597 1.604661 1.982707 1.779698 1.941438 2.152826 2.130687 1.963174 2.169562 2.187865 2.048439 1.771723 2.391163 2.655768 2.177648 2.096900 2.195622 2.348970 2.149594 2.249701 2.282448 2.737948 3.335851 2.025246 2.788180 2.321035 2.007028 2.044515 2.267067 2.136351 2.967979 2.184318 2.352683 2.572004 2.576145 2.414150 2.630060 2.743756 2.797259 2.887080 2.821229 2.756951 2.872336 2.969886 2.724527 2.894402 2.860580 2.882370 2.915905 2.890629 2.879385 2.946086 2.829760 2.874058 2.855033 2.971427 2.940459 2.984443 2.947334 2.467886 2.723107 2.635578 2.639038 2.766213 2.659293 2.687175 2.775662 2.551274 3.109312 2.838736 2.674154 2.698001 2.649152 2.712943 2.796699 2.994975 2.783602 3.490468 2.990847 2.916065 5.102876 5.279044 5.417122 5.491148 57.407779 57.407951 57.395493 57.406642 57.405530 57.406991 57.405090 57.406234 57.407801 57.383497 57.392732 57.381876 57.392767 57.395033 57.398885 57.382016 57.382278 80.074142 105.847967 105.845878 105.842377 105.839076 1.008637319153D+03 PT4890.300S 2017-05-15T19:54:57.000+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 O O O O N 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 -0.262612 -0.280999 -0.268267 -0.271213 -0.361650 -0.264513 -0.440516 0.367065 0.302986 -0.360281 -0.352436 -0.354045 -0.376938 0.338623 0.269372 -0.370582 -0.385555 -0.223079 -0.213606 -0.198816 -0.255013 -0.684245 0.212493 0.239385 0.231733 0.245940 0.252828 0.255917 0.260475 0.265890 0.330115 0.270628 0.262789 0.222200 0.222708 0.234390 0.234664 0.233808 0.214649 0.228083 0.227624 0.00000 -10.03941 -9.97200 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0.25991 0.26788 0.27313 0.27353 0.27792 0.28311 0.28822 0.29059 0.29888 0.30367 0.30669 0.31354 0.31798 0.32827 0.33459 0.33746 0.34248 0.34452 0.35119 0.35812 0.36025 0.36652 0.36902 0.37480 0.37621 0.38309 0.38609 0.39247 0.39663 0.40154 0.41101 0.41410 0.41606 0.42727 0.42999 0.43562 0.43713 0.44663 0.44797 0.45750 0.47171 0.47953 0.48901 0.50508 0.51564 0.52502 0.54323 0.55729 0.58571 0.59306 0.59532 0.60959 0.61309 0.62240 0.62438 0.63241 0.64322 0.64862 0.66586 0.68282 0.70834 0.73137 0.74809 0.75378 0.76637 0.77832 0.80032 0.82030 0.83508 0.85525 0.87257 0.87462 0.87732 0.88281 0.89121 0.90250 0.91072 0.91720 0.92861 0.93935 0.95102 0.96370 0.97929 0.98686 0.99965 1.00985 1.03381 1.04492 1.05102 1.06691 1.07198 1.08218 1.08493 1.10189 1.11453 1.13079 1.13807 1.16241 1.17966 1.19259 1.19672 1.25005 1.26529 1.27334 1.30977 1.32991 1.36030 1.44081 1.46896 1.48086 1.65060 1.71150 1.76983 1.83277 22.26086 22.29621 22.35937 22.48898 22.49999 22.50874 22.51891 22.55230 22.56617 22.60998 22.61354 22.62055 22.62591 22.66012 22.70068 22.76311 22.76514 31.47694 41.51833 41.53649 41.55228 41.58339 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 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0.11403 0.09399 0.10023 1.17443 0.81415 0.75640 0.52368 0.90529 0.91942 0.77451 -0.02896 0.14595 0.22144 1.17443 0.81417 0.75758 0.51510 0.92933 0.89753 0.77334 0.14397 -0.02210 0.21039 1.17440 0.81420 0.75321 0.52933 0.91058 0.90564 0.79279 0.06552 0.07286 0.23581 1.17422 0.81436 0.72632 0.68099 0.92903 0.90663 0.88356 0.22016 0.18828 0.15063 0.51254 0.27484 0.51205 0.26578 0.51100 0.25297 0.50426 0.24492 0.51157 0.23724 0.51596 0.23475 0.51134 0.22897 0.51223 0.22237 0.48629 0.17636 0.51261 0.22293 0.51165 0.23207 0.51342 0.26034 0.51373 0.26052 0.51570 0.25749 0.51572 0.25529 0.51553 0.25514 0.50744 0.28222 0.50889 0.26256 0.50892 0.26212 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 O O O O N 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 -0.287719 -0.308932 -0.302777 -0.299138 -0.363753 -0.261147 -0.410510 0.356321 0.320898 -0.353582 -0.328168 -0.360388 -0.360214 0.343797 0.294950 -0.360226 -0.384728 -0.216342 -0.206319 -0.193750 -0.254339 -0.674186 0.212618 0.222170 0.236024 0.250821 0.251192 0.249292 0.259689 0.265396 0.337341 0.264454 0.256280 0.226242 0.225749 0.226806 0.228985 0.229330 0.210344 0.228556 0.228963 0.00000 -1.89271715e-01 3.66953057e-01 -2.61050855e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4811 0.9327 -0.0664 1.0516 -129.7846 -122.0177 -128.3631 0.6508 15.1245 0.8788 -3.0628 4.7041 -1.6413 0.6508 15.1245 0.8788 -116.1287 17.0027 24.8474 29.9323 57.7622 52.9119 -11.4807 -20.9338 -4.4087 29.0745 -15546.7156 -1736.5000 -806.6431 11.7660 620.8478 -398.8661 -40.8378 -218.2520 -39.7681 -2688.0198 -3151.9492 -425.6437 -2.5044 -35.7453 -163.3127 0 -1013.5618828 8.521E-9 1.359E-5 -2.2771479,3.4973988,-1.2202509,0.4838475,11.2447171,0.653343 C01 [X(C17H19N1O4)] -0.1892717 0.3669531 -0.0261051 @ -0.000004869 -0.000005774 0.000001403 0.000030905 0.000011972 0.000010296 0.000019968 -0.000013790 -0.000000784 0.000026971 0.000003937 -0.000049368 0.000014134 0.000007377 -0.000005887 -0.000003601 0.000016902 -0.000007569 0.000005311 -0.000009014 0.000005077 0.000017037 -0.000001809 0.000004817 -0.000038723 -0.000007233 0.000000531 -0.000005256 -0.000001331 -0.000000288 -0.000037003 0.000004778 -0.000011026 0.000003552 -0.000010143 -0.000007012 0.000037127 0.000004065 -0.000013799 -0.000011261 -0.000021436 -0.000009575 -0.000061613 0.000003207 0.000063125 -0.000003817 0.000031151 -0.000007013 0.000001222 -0.000006322 0.000000610 -0.000018902 0.000012174 0.000007940 0.000005457 -0.000011796 0.000007061 0.000002330 0.000011523 -0.000003888 -0.000003082 -0.000004149 0.000002578 -0.000008444 -0.000000294 0.000013818 0.000004471 -0.000003009 -0.000002945 0.000002794 -0.000000932 0.000001308 -0.000004444 0.000006623 -0.000006741 0.000002451 0.000008071 -0.000011276 0.000001549 -0.000002688 -0.000004875 0.000007257 0.000003504 0.000001592 -0.000002284 -0.000003926 -0.000003371 -0.000004644 0.000002028 0.000001362 0.000003994 -0.000000085 -0.000000549 0.000001635 -0.000008293 0.000003738 0.000003073 -0.000001099 -0.000003877 0.000006732 -0.000007701 0.000000453 0.000006627 0.000000784 0.000005243 0.000000353 0.000001258 0.000004681 -0.000000229 -0.000001359 -0.000001755 -0.000000393 -0.000000315 0.000003656 0.000002585 -0.000002210 0.000007127 0.000001900 -0.000001433 0.000002806 -0.000000867 -0.000003209 0.000002375 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000051605 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10762.inp" -scrdir="/scratch/" chk=000051605-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 000051605 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000112 0.000031 0.110604 0.026999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.201023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1587.6828014514 258 604 258 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 41 41 41 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 0 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.636558 0.000000 4.877955 9.886498 0.000000 4.955917 10.238866 2.361255 0.000000 2.881153 8.348070 2.272704 2.352407 0.000000 1.474857 6.540691 4.588890 4.009646 2.482263 0.000000 2.399158 7.932554 3.668516 2.903677 1.463177 1.529787 0.000000 1.407667 4.234279 6.014557 6.179663 4.191994 2.469935 3.727547 0.000000 4.222924 1.420312 8.530244 8.839447 6.935893 5.139154 6.517127 2.818182 0.000000 2.389175 3.705981 6.662987 7.205731 5.025067 3.742003 4.776419 1.416999 2.439552 0.000000 2.498390 3.763089 6.812183 6.675589 5.027152 2.901541 4.398729 1.416831 2.443914 2.455259 0.000000 3.691999 2.409156 7.915181 8.477123 6.363566 4.914432 6.090119 2.446005 1.413633 1.406603 2.831826 0.000000 3.767151 2.486211 8.048848 8.038961 6.371566 4.314144 5.803905 2.447709 1.411090 2.828311 1.413230 2.452477 0.000000 6.566243 1.417614 10.538011 10.848602 9.132486 7.302104 8.754970 5.170169 2.469207 4.846254 4.432763 3.632539 3.051976 0.000000 4.178857 9.484760 1.407209 1.260321 1.377466 3.559925 2.484140 5.418485 8.085196 6.289669 6.107328 7.585005 7.441880 10.159648 0.000000 6.557419 2.493580 10.030300 10.386891 8.843698 7.164355 8.603486 5.245269 2.987139 5.112153 4.428276 4.105646 3.211734 1.415066 9.729370 0.000000 7.836644 2.394711 11.934225 12.179207 10.472782 8.546827 10.017759 6.432791 3.677803 6.072684 5.650058 4.794369 4.238324 1.413198 11.520364 2.461332 0.000000 6.307803 11.204344 1.489799 2.768671 3.639295 5.876152 4.919122 7.414606 9.867650 8.098905 8.108051 9.313329 9.329587 11.764989 2.444460 11.148285 13.166863 0.000000 7.835639 3.760422 11.042966 11.361151 9.981268 8.322704 9.765981 6.565168 4.384338 6.507163 5.650652 5.515601 4.471557 2.436486 10.768681 1.413185 2.826991 12.064438 0.000000 8.926578 3.696972 12.785420 13.009453 11.439982 9.531301 11.024137 7.541639 4.878477 7.280630 6.646056 6.042009 5.253889 2.437958 12.399888 2.833245 1.411269 13.938564 2.443879 0.000000 8.933426 4.235944 12.385370 12.639852 11.225004 9.437966 10.917061 7.605980 5.170425 7.474326 6.653004 6.350957 5.356660 2.822058 12.063862 2.458082 2.454044 13.436876 1.414322 1.415470 0.000000 7.111171 11.650517 2.417466 4.260730 4.681040 6.933602 6.085241 8.109763 10.378757 8.586561 8.887432 9.728625 10.003446 12.191623 3.720998 11.528586 13.604733 1.525689 12.414671 14.350103 13.806907 0.000000 2.125794 6.509513 5.593305 4.697154 3.438107 1.109292 2.180986 2.773011 5.171236 4.083012 2.877480 5.118383 4.223321 7.274431 4.452433 7.264809 8.413855 6.829851 8.407108 9.411909 9.414734 7.962692 0.000000 2.126399 6.525473 4.458934 3.881432 2.729822 1.108215 2.184823 2.763850 5.157464 4.089493 2.847448 5.118054 4.199577 7.094118 3.511331 6.753104 8.374652 5.620385 7.802189 9.232891 8.984637 6.663687 1.812716 0.000000 2.613989 8.127263 4.281166 3.645562 2.119659 2.158797 1.106969 3.957345 6.733474 4.824984 4.791223 6.173333 6.150756 9.084420 3.201916 9.092124 10.298340 5.561255 10.326372 11.395695 11.415085 6.665043 2.503346 3.089442 0.000000 3.371072 8.707839 3.900022 2.420590 2.079560 2.168551 1.103912 4.597674 7.307402 5.758653 5.033152 7.019666 6.443601 9.444347 2.524432 9.234796 10.681637 4.905390 10.321912 11.626165 11.468426 6.243947 2.505464 2.542584 1.792388 0.000000 2.571023 4.588773 6.371509 7.142390 4.838447 4.042713 4.762977 2.168552 3.439278 1.094057 3.438381 2.182513 3.922187 5.778493 6.123516 6.055185 6.975275 7.832419 7.444945 8.204996 8.417421 8.223902 4.508658 4.527829 4.660967 5.827473 0.000000 2.789700 4.645627 6.686496 6.209855 4.888269 2.596118 4.117608 2.194209 3.427968 3.454581 1.093712 3.925386 2.165457 5.128340 5.833113 4.985118 6.282899 7.889982 6.054115 7.154882 7.061261 8.808728 2.392472 2.347832 4.644037 4.532941 4.350734 0.000000 4.571306 2.598680 8.575445 9.326345 7.135001 5.885781 6.958979 3.445256 2.167507 2.183159 3.925400 1.093778 3.435123 3.851413 8.361877 4.465652 4.857885 9.975419 5.825776 6.128820 6.546115 10.266068 6.123499 6.130352 6.961383 7.938118 2.536693 5.018823 0.000000 4.667426 2.743992 8.782087 8.599788 7.135009 4.971454 6.497711 3.440194 2.177845 3.922680 2.177126 3.443874 1.094489 2.850870 8.118949 2.922645 3.861791 9.991906 3.964588 4.697413 4.745862 10.714255 4.751195 4.726887 6.910621 7.006265 5.016525 2.488997 4.335684 0.000000 2.662338 7.921008 2.377589 3.237890 1.020620 2.806786 2.153398 3.884956 6.534971 4.468813 4.912662 5.809830 6.163712 8.756716 2.072780 8.494621 10.113943 3.864096 9.674133 11.113286 10.923134 4.605019 3.838298 3.084975 2.560160 3.004338 4.139720 4.992313 6.481186 7.024299 0.000000 5.759811 2.760988 8.981385 9.413267 7.888798 6.360706 7.750197 4.528087 2.734404 4.476496 3.806184 3.679034 2.825831 2.184471 8.730006 1.094358 3.452549 10.079517 2.183101 3.927495 3.450537 10.440639 6.585490 5.890100 8.296205 8.393252 5.393076 4.367848 4.167518 2.773146 7.526801 0.000000 8.079935 2.574895 12.410481 12.628881 10.830882 8.853182 10.298700 6.682426 3.924584 6.220739 5.994644 4.910578 4.611167 2.165771 11.954352 3.441814 1.094139 13.702548 3.920836 2.193710 3.455393 14.165795 8.644947 8.810062 10.468165 10.990806 7.064699 6.677372 4.858025 4.329664 10.459261 4.341521 0.000000 6.492232 11.201227 2.120246 2.686076 3.955063 5.891297 5.087733 7.516762 9.882948 8.325767 8.028226 9.479042 9.227654 11.647634 2.688280 10.939349 13.038105 1.105220 11.764453 13.724942 13.142889 2.198738 6.799141 5.455055 5.886028 4.926073 8.199732 7.696824 10.212461 9.787181 4.317996 9.874601 13.634152 0.000000 6.795416 11.956672 2.119339 2.731934 3.961380 6.268727 5.108396 8.008534 10.587876 8.728429 8.732569 10.005773 10.017391 12.577988 2.708980 12.024210 13.969250 1.105281 12.975782 14.784102 14.330711 2.198599 7.136344 6.139252 5.620126 4.958003 8.416962 8.467095 10.678252 10.685654 4.321427 10.971383 14.459602 1.789272 0.000000 8.101846 4.655176 10.872703 11.218721 9.998042 8.489456 9.884273 6.929975 5.069244 6.978392 6.017814 6.127450 5.006917 3.427673 10.663067 2.169860 3.922783 11.788604 1.095826 3.439081 2.180176 12.095332 8.655777 7.845991 10.540730 10.386668 7.891082 6.313136 6.494169 4.509606 9.717614 2.503537 5.016561 11.418278 12.735664 0.000000 9.906758 4.563674 13.858659 14.045303 12.470689 10.507733 12.007680 8.515148 5.816463 8.225882 7.612902 6.954937 6.211159 3.429255 13.449870 3.928850 2.170528 15.021601 3.439002 1.095616 2.181480 15.441968 10.330330 10.240722 12.344261 12.599453 9.134175 8.104049 6.973856 5.620893 12.150527 5.023079 2.524807 14.807104 15.857913 4.348177 0.000000 9.915684 5.330625 13.194693 13.429679 12.116187 10.354806 11.830346 8.614344 6.247176 8.527284 7.621812 7.426533 6.363608 3.917088 12.892870 3.449179 3.446119 14.183312 2.181774 2.183167 1.095031 14.532578 10.332943 9.838226 12.373978 12.337630 9.469703 7.954841 7.616749 5.691226 11.837793 4.354308 4.364150 13.834169 15.097522 2.514780 2.517048 0.000000 8.158554 12.661408 3.390672 4.899352 5.661006 7.896109 7.019959 9.154803 11.400698 9.664496 9.875481 10.789765 10.987736 13.149356 4.579527 12.426841 14.561218 2.166074 13.251079 15.257026 14.654320 1.105372 8.898971 7.573989 7.619177 7.067597 9.321981 9.742518 11.333573 11.656488 5.666815 11.334525 15.155774 2.547192 2.546436 12.870058 16.351585 15.337967 0.000000 6.890660 11.021590 2.672368 4.671777 4.784469 6.826197 6.202167 7.737888 9.807555 8.149511 8.467068 9.193222 9.484272 11.489653 3.996103 10.763047 12.900281 2.178585 11.598911 13.591952 12.999116 1.103528 7.895849 6.451530 6.860739 6.464795 7.838827 8.447804 9.702112 10.178608 4.572874 9.670346 13.505655 2.546770 3.112995 11.240658 14.686075 13.696438 1.791171 0.000000 7.176148 11.787657 2.671184 4.698555 4.789036 7.153956 6.218592 8.215559 10.516655 8.559325 9.137026 9.734319 10.253609 12.431109 4.009840 11.863474 13.839970 2.179106 12.825458 14.660121 14.198514 1.103511 8.187551 7.039242 6.633257 6.488938 8.064428 9.154704 10.189999 11.044781 4.575086 10.787364 14.337674 3.113425 2.547937 12.576372 15.744350 14.971051 1.791176 1.790152 0.000000 C17H19NO4 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 0 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5921461 0.0755792 0.0718816 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= 14535 NPrTT= 74439 LenC2= 10826 LenP2D= 33508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.12D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 235 235 236 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1013.18519991159 -1013.16407979469 0.021120116901 -1013.42871099356 -0.264631198875 -1013.27795925144 0.150751742119 -1013.52660782413 -0.248648572685 -1013.56002640804 -0.033418583909 -1013.56152095917 -0.001494551127 -1013.56182046532 -0.000299506155 -1013.56185274293 -0.000032277611 -1013.56184764777 0.000005095160 -1013.56184621496 0.000001432813 -1013.56184828397 -0.000002069012 -1013.56184831797 -0.000000033998 -1013.56184834431 -0.000000026348 -1013.56184835316 -0.000000008843 -1013.56184835332 -0.000000000163 -1013.56184835335 -0.000000000032 -1013.56184835336 -0.000000000003 -1013.56184835 18 1.008637478889e+03 -5.540321687441e+03 1.930439558747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073390. IVT= 222364 IEndB= 222364 NGot= 4160749568 MDV= 3602363039 LenX= 3602363039 LenY= 3602296034 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863286. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 4.83D+02 9.49D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.35D+02 2.63D+00. 123 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 4.56D-01 6.63D-02. 123 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.19D-04 1.04D-03. 84 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.33D-08 2.30D-05. 10 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 3.44D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 9.51D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 589 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.368 -12.335 170.723 4.534 -14.692 161.084 468.416 -16.293 291.625 0.613 -51.671 322.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2211.200S 2017-05-15T19:59:52.000+02:00 -18.80150 -18.80067 -18.79270 -18.73970 -14.02755 -10.03942 -9.97200 -9.97014 -9.96831 -9.96683 -9.95117 -9.94674 -9.91920 -9.91845 -9.91553 -9.91455 -9.91294 -9.91198 -9.91044 -9.90790 -9.90643 -9.89238 -0.99948 -0.98186 -0.97604 -0.91852 -0.85297 -0.78970 -0.77523 -0.72031 -0.69690 -0.69347 -0.68308 -0.67981 -0.65490 -0.60599 -0.57730 -0.57196 -0.55707 -0.54760 -0.53622 -0.52602 -0.49898 -0.49359 -0.48373 -0.45490 -0.44988 -0.44319 -0.42959 -0.41842 -0.41264 -0.40805 -0.39877 -0.39203 -0.38754 -0.38654 -0.38128 -0.37710 -0.36561 -0.35834 -0.35300 -0.35108 -0.34626 -0.34338 -0.33232 -0.32710 -0.32147 -0.31598 -0.30499 -0.29964 -0.29732 -0.29106 -0.26851 -0.24280 -0.23882 -0.23088 -0.22358 -0.21881 -0.21492 -0.18546 -0.05230 -0.04040 -0.03949 -0.02378 -0.00171 0.03709 0.05840 0.06197 0.07775 0.08614 0.08976 0.09025 0.09358 0.10156 0.10661 0.11305 0.12355 0.12999 0.13014 0.13732 0.14450 0.14559 0.14865 0.15076 0.15473 0.15670 0.16022 0.16652 0.16918 0.17418 0.18192 0.18799 0.18867 0.19317 0.20295 0.20668 0.21530 0.21821 0.24059 0.24410 0.24943 0.25083 0.25993 0.26788 0.27314 0.27354 0.27793 0.28313 0.28824 0.29061 0.29887 0.30366 0.30669 0.31353 0.31798 0.32827 0.33461 0.33746 0.34249 0.34452 0.35120 0.35812 0.36025 0.36653 0.36904 0.37485 0.37621 0.38311 0.38613 0.39250 0.39666 0.40155 0.41101 0.41410 0.41607 0.42729 0.43004 0.43562 0.43714 0.44663 0.44797 0.45751 0.47172 0.47954 0.48902 0.50507 0.51564 0.52502 0.54324 0.55729 0.58569 0.59305 0.59532 0.60959 0.61309 0.62241 0.62439 0.63240 0.64318 0.64863 0.66584 0.68282 0.70834 0.73137 0.74810 0.75376 0.76635 0.77830 0.80030 0.82029 0.83508 0.85526 0.87258 0.87463 0.87732 0.88281 0.89121 0.90251 0.91072 0.91719 0.92862 0.93936 0.95102 0.96370 0.97928 0.98687 0.99964 1.00985 1.03381 1.04492 1.05101 1.06691 1.07198 1.08218 1.08493 1.10193 1.11453 1.13079 1.13807 1.16242 1.17966 1.19260 1.19671 1.25005 1.26530 1.27334 1.30978 1.32988 1.36030 1.44081 1.46897 1.48086 1.65059 1.71150 1.76983 1.83276 22.26086 22.29622 22.35936 22.48898 22.49999 22.50874 22.51892 22.55230 22.56618 22.60998 22.61354 22.62056 22.62592 22.66013 22.70068 22.76311 22.76514 31.47693 41.51832 41.53648 41.55228 41.58339 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 O O O O N 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 -0.287721 -0.308945 -0.302810 -0.299129 -0.363825 -0.261179 -0.410570 0.356404 0.320929 -0.353601 -0.328221 -0.360358 -0.360211 0.343971 0.294998 -0.360267 -0.384797 -0.216286 -0.206303 -0.193751 -0.254345 -0.674136 0.212631 0.222182 0.236040 0.250838 0.251186 0.249295 0.259669 0.265364 0.337368 0.264436 0.256277 0.226224 0.225729 0.226787 0.228967 0.229331 0.210327 0.228545 0.228955 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N C C C C C C C C C C C C C C C C C -0.287721 -0.308945 -0.302810 -0.299129 -0.026458 0.173634 0.076309 0.356404 0.320929 -0.102415 -0.078925 -0.100689 -0.094848 0.343971 0.294998 -0.095831 -0.128519 0.235667 0.020483 0.035216 -0.025014 -0.006308 0.00000 -1.66129844e-01 3.76694641e-01 -3.98660993e-02 3.04368033e+02 -1.23346725e+01 1.70723340e+02 4.53435033e+00 -1.46924512e+01 1.61083995e+02 -12.4218 -4.7767 -0.0008 -0.0005 0.0008 0.6185 10.0732 18.3162 20.6221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9021 17.9076 20.5188 24.5862 39.6528 50.1900 53.9025 82.2274 101.6735 114.8279 147.3273 152.9016 172.7989 206.3878 220.6115 246.4723 279.8041 315.1078 327.2059 344.3015 360.9547 409.7945 417.5638 426.4930 441.3168 483.1281 493.6153 503.1835 567.1979 589.4856 610.5032 612.7998 631.5365 669.7576 690.7468 700.1959 702.1076 722.1980 759.6793 773.7969 800.2423 805.4983 826.1470 832.9659 834.3958 851.8302 871.4610 902.3261 916.4123 933.2867 954.3883 967.2423 983.1088 985.2366 985.7787 997.5056 1019.4690 1038.9096 1040.0821 1078.0576 1094.5919 1108.7196 1110.0015 1139.5346 1141.8616 1151.5038 1167.7498 1171.6805 1181.4702 1195.9421 1203.5229 1210.6180 1235.3373 1248.3092 1269.9506 1292.4649 1308.9358 1353.5955 1359.9614 1369.4739 1380.0345 1387.6610 1397.6974 1420.0160 1442.7155 1456.3477 1462.4103 1464.4574 1471.3254 1476.2944 1484.6860 1489.9589 1498.7839 1588.1184 1595.9732 1606.9172 1620.0342 1659.8035 2964.2789 2994.7211 2998.5463 3007.0412 3035.5721 3064.5327 3080.8106 3091.5927 3105.9850 3129.8669 3139.0061 3149.9045 3156.2087 3156.8379 3164.5767 3169.6399 3174.0733 3177.9495 3576.1853 4.0962 3.4857 4.0393 4.0239 5.0729 4.0041 4.8833 4.6941 3.3990 4.8814 4.1024 3.1843 6.5101 4.1903 4.8435 1.2065 5.9177 2.7534 5.2487 3.7125 5.7799 2.9291 3.0546 4.0326 4.3811 3.3642 3.0408 2.7659 4.7410 4.5400 1.6973 2.5160 6.6960 4.5485 2.3913 10.0466 4.4883 3.4499 1.7432 3.7963 1.0949 1.3105 3.3315 1.4442 1.4146 5.3696 2.8221 1.4235 3.6690 1.3524 1.3404 1.3600 2.7413 1.4885 3.8640 2.6856 2.0990 2.8229 3.0981 1.5015 2.0160 1.2672 2.2889 1.4678 3.9794 2.0291 1.1059 1.1316 1.6132 2.1609 2.3380 1.1395 5.6206 1.1341 1.2795 1.2973 1.3388 1.3192 1.5958 2.2044 1.9461 5.7070 1.2649 3.7920 2.3335 1.0864 1.0407 1.2393 1.9842 1.0839 1.4660 1.7197 1.5483 7.3273 6.6847 6.6365 6.4369 9.4896 1.0557 1.0357 1.0672 1.0580 1.1047 1.1068 1.0988 1.0985 1.1025 1.0849 1.0891 1.0879 1.0927 1.0882 1.0961 1.0961 1.1004 1.0975 1.0773 0.0002 0.0007 0.0010 0.0014 0.0047 0.0059 0.0084 0.0187 0.0207 0.0379 0.0525 0.0439 0.1145 0.1052 0.1389 0.0432 0.2730 0.1611 0.3311 0.2593 0.4437 0.2898 0.3138 0.4322 0.5027 0.4627 0.4365 0.4126 0.8986 0.9295 0.3727 0.5567 1.5735 1.2021 0.6722 2.9021 1.3036 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