Gaussian 09 GINC-KIMIK2108 CBGUSER 000156746 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 283.1125609999998 0 1 AuxInfo=1/0/N:20,10,11,19,16,18,17,14,9,15,13,12,7,8,5,6,4,3,2,1/E:(2,3)(15,16)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1,20.4/rA:39P4OOO1O1O1NNCCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s5s6;s7;s9;s9;s2;s8s12;s12;s14;s3;s13;s15s17;s15;s16;s9;s7;s10;s10;s10;s11;s11;s11;s14;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16391.inp" -scrdir="/scratch/" chk=000156746.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156746 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 31 16 16 16 16 16 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 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 (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 1 1 1 1 2 3 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 2 3 4 7 12 16 8 8 9 22 13 10 11 21 23 24 25 26 27 28 13 14 17 15 29 18 19 20 30 31 18 32 33 34 35 36 37 38 39 1.6218 1.6294 1.508 1.6601 1.3688 1.418 1.2539 1.2539 1.4553 1.0194 1.4218 1.5262 1.5253 1.0964 1.0954 1.0958 1.0957 1.0947 1.0955 1.0961 1.3922 1.3923 1.3949 1.3949 1.0834 1.3949 1.4911 1.5139 1.0943 1.0942 1.3947 1.0871 1.0869 1.0954 1.0953 1.0945 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 9 5 5 6 7 7 7 10 10 11 9 9 9 23 23 24 9 9 9 26 26 27 2 2 13 8 8 12 12 12 15 14 14 18 3 3 3 20 20 30 13 13 18 15 15 17 15 15 15 34 34 35 16 16 16 37 37 38 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 7 4 7 7 12 16 9 22 22 6 13 13 10 11 21 11 21 21 23 24 25 24 25 25 26 27 28 27 28 28 13 14 14 12 17 17 15 29 29 18 19 19 20 30 31 30 31 31 18 32 32 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 101.1898 112.1912 107.6881 110.3334 107.2156 116.9539 125.4943 120.3086 118.6459 117.3777 109.8221 122.1796 118.9086 118.9118 110.2799 109.4471 109.6761 111.0512 107.5254 108.822 110.6918 111.537 110.8902 107.8806 107.716 107.9751 111.5284 110.4958 111.6494 107.3687 107.9719 107.6382 120.9083 118.7141 120.3775 120.9569 119.2301 119.8129 119.8096 121.9657 118.2239 119.996 119.9916 120.0124 109.0077 109.3047 109.228 110.2644 110.1776 108.8392 119.998 122.189 117.813 120.006 120.7212 119.2727 110.8478 111.486 110.0763 107.0241 108.8619 108.442 110.9421 110.6139 110.5915 108.8519 108.8405 106.8882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 1 1 1 22 22 22 5 5 6 6 7 7 7 11 11 11 21 21 21 7 7 7 10 10 10 21 21 21 2 2 14 14 2 2 13 13 8 8 12 12 12 12 29 29 14 14 19 19 14 14 14 18 18 18 3 3 3 30 30 30 31 31 31 13 13 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 2 2 2 3 3 3 7 7 7 7 7 7 12 12 16 16 16 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 12 12 12 16 16 16 9 22 9 22 9 22 13 14 20 30 31 10 11 21 10 11 21 12 17 12 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 8 17 8 17 15 29 15 29 18 32 18 32 18 19 18 19 17 33 17 33 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 172.3279 -70.0753 60.009 67.3162 -51.6249 179.9938 172.6367 -51.4722 64.4535 -159.6555 -59.9958 75.8952 -149.9024 29.9926 179.9961 -59.419 59.5634 -149.1373 88.4118 -30.9038 71.9337 -50.5171 -169.8328 179.9177 0.0024 -0.1004 179.9843 178.8259 -61.0481 59.3323 -59.6712 60.4549 -179.1648 59.2804 179.4065 -60.2132 -60.4986 -179.8427 60.395 177.5122 58.1681 -61.5942 59.3425 -60.0016 -179.7639 -0.0221 179.8927 -179.9153 -0.0005 -179.895 0.439 0.0005 -179.6655 179.9151 -0.0333 -0.0011 -179.9496 0.0011 179.9664 179.6795 -0.3552 -0.0028 179.8765 -179.968 -0.0887 39.319 158.4353 -81.1785 -140.7158 -21.5995 98.7867 -179.9426 -59.0387 59.183 60.0635 -179.0326 -60.811 -60.0956 60.8083 179.03 0.0028 -179.8783 179.9535 0.0725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 234 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 11659 LenP2D= 35867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.37D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00142 0.00271 0.00365 0.00410 0.00446 0.00495 0.00661 0.00828 0.00974 0.01605 0.01676 0.01970 0.02127 0.02158 0.02160 0.02178 0.02199 0.02379 0.02750 0.04140 0.04963 0.05367 0.05560 0.05599 0.05635 0.05693 0.05703 0.05800 0.05865 0.06474 0.06675 0.07160 0.07345 0.09407 0.10214 0.11056 0.12211 0.13260 0.14139 0.14372 0.15089 0.15711 0.15830 0.15965 0.16001 0.16006 0.16014 0.16020 0.16047 0.16070 0.16083 0.16127 0.16332 0.16409 0.16545 0.16907 0.17956 0.18638 0.18962 0.20598 0.22501 0.23137 0.23255 0.23664 0.24692 0.25009 0.25022 0.25622 0.26630 0.30210 0.30908 0.31475 0.31845 0.33472 0.34019 0.34107 0.34151 0.34166 0.34186 0.34206 0.34209 0.34236 0.34241 0.34287 0.34355 0.34391 0.34486 0.34677 0.34954 0.35146 0.35186 0.35441 0.36014 0.37252 0.38102 0.39727 0.42024 0.42568 0.43972 0.44867 0.45244 0.46284 0.46648 0.47547 0.49017 0.57461 0.67147 0.69089 0.80222 0.83374 RFO step: Lambda=-1.14324696D-07. 1 2 3 0.00128837 0.00000101 0.00000000 0.00000077 0.00000056 0.00000056 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 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 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 3.40503 3.23916 3.00827 3.19558 2.63586 2.83874 2.44610 2.44356 2.81076 1.93297 2.78306 2.91484 2.92255 2.09172 2.08731 2.09221 2.08461 2.08651 2.08902 2.08996 2.69524 2.67672 2.67234 2.67376 2.06952 2.68762 2.86604 2.88081 2.08720 2.09194 2.65312 2.06683 2.06944 2.08469 2.08572 2.09272 2.08949 2.08447 2.08424 1.77688 1.95359 1.82312 2.10633 1.73333 2.03127 2.21893 2.09709 2.15811 2.04735 2.06317 2.15430 2.05058 2.07731 1.89869 1.94657 1.85259 1.95892 1.89869 1.90482 1.92349 1.93433 1.93410 1.87872 1.89794 1.89388 1.93502 1.92840 1.93229 1.89414 1.88568 1.88685 2.06188 2.14621 2.07057 2.13575 2.04462 2.10270 2.11517 2.06322 2.10479 2.07919 2.09598 2.10754 1.84544 1.88331 1.89837 1.95641 1.94927 1.92723 2.09506 2.06563 2.12237 2.10251 2.09117 2.08949 1.94604 1.94686 1.93114 1.89239 1.87165 1.87255 1.91163 1.93738 1.92931 1.89584 1.89023 1.89851 -1.78535 0.48803 2.70049 0.86456 -1.31002 2.73245 -1.66721 1.28821 2.78586 -0.54191 0.49612 -2.83164 2.65044 -0.59467 3.05748 -1.12933 0.96170 -2.46663 1.64660 -0.42614 0.86271 -1.30725 2.90320 2.59370 -0.56384 -0.59419 2.53146 3.10943 -1.09593 1.00778 -1.01113 1.06670 -3.11278 1.09860 -3.10676 -1.00305 -0.98866 -3.08937 1.10401 -3.12436 1.05812 -1.03169 1.05264 -1.04807 -3.13787 -0.16154 2.99651 3.07899 -0.04614 -3.02694 0.11464 0.01064 -3.13097 -3.07462 0.05033 0.05135 -3.10689 0.01948 3.12823 -3.12210 -0.01335 -0.01472 3.13094 -3.12324 0.02241 0.53990 2.65845 -1.54158 -2.63508 -0.51652 1.56662 3.13698 -1.05282 1.05556 1.08917 -3.10062 -0.99224 -1.08410 1.00928 3.11766 -0.02044 3.11709 3.13836 -0.00730 -0.00008 0.00007 -0.00004 -0.00004 0.00001 -0.00001 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00012 -0.00005 0.00004 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00005 0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00016 0.00012 3.40475 3.23937 3.00824 3.19552 2.63598 2.83866 2.44622 2.44349 2.81080 1.93294 2.78302 2.91480 2.92257 2.09173 2.08732 2.09228 2.08459 2.08652 2.08901 2.08997 2.69525 2.67664 2.67230 2.67383 2.06952 2.68760 2.86605 2.88085 2.08719 2.09197 2.65317 2.06683 2.06945 2.08469 2.08573 2.09272 2.08947 2.08447 2.08427 1.77721 1.95344 1.82316 2.10615 1.73330 2.03135 2.21861 2.09656 2.15780 2.04753 2.06321 2.15436 2.05060 2.07723 1.89862 1.94675 1.85253 1.95891 1.89875 1.90471 1.92348 1.93431 1.93427 1.87854 1.89805 1.89380 1.93488 1.92834 1.93236 1.89419 1.88570 1.88692 2.06185 2.14618 2.07063 2.13559 2.04478 2.10270 2.11513 2.06323 2.10483 2.07917 2.09597 2.10757 1.84539 1.88334 1.89845 1.95622 1.94919 1.92745 2.09501 2.06565 2.12240 2.10255 2.09117 2.08946 1.94604 1.94685 1.93117 1.89238 1.87167 1.87252 1.91157 1.93742 1.92930 1.89591 1.89022 1.89848 -1.78487 0.48841 2.70089 0.86605 -1.30848 2.73404 -1.66645 1.28847 2.78628 -0.54199 0.49676 -2.83151 2.64949 -0.59570 3.05698 -1.13008 0.96128 -2.46840 1.64478 -0.42789 0.86144 -1.30857 2.90194 2.59364 -0.56412 -0.59441 2.53101 3.11088 -1.09473 1.00899 -1.00951 1.06807 -3.11140 1.10011 -3.10550 -1.00178 -0.98797 -3.08861 1.10467 -3.12371 1.05884 -1.03107 1.05330 -1.04734 -3.13725 -0.16214 2.99615 3.07847 -0.04642 -3.02668 0.11488 0.01081 -3.13081 -3.07426 0.05066 0.05148 -3.10679 0.01957 3.12827 -3.12199 -0.01329 -0.01496 3.13074 -3.12344 0.02226 0.53895 2.65748 -1.54258 -2.63607 -0.51754 1.56558 3.13607 -1.05366 1.05471 1.08837 -3.10136 -0.99299 -1.08500 1.00846 3.11683 -0.02031 3.11718 3.13852 -0.00718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000019 0.006218 0.001288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.563653e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 2 3 4 7 12 16 8 8 9 22 13 10 11 21 23 24 25 26 27 28 13 14 17 15 29 18 19 20 30 31 18 32 33 34 35 36 37 38 39 1.8019 1.7141 1.5919 1.691 1.3948 1.5022 1.2944 1.2931 1.4874 1.0229 1.4727 1.5425 1.5465 1.1069 1.1046 1.1071 1.1031 1.1041 1.1055 1.106 1.4263 1.4165 1.4141 1.4149 1.0951 1.4222 1.5166 1.5245 1.1045 1.107 1.404 1.0937 1.0951 1.1032 1.1037 1.1074 1.1057 1.1031 1.1029 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 2 2 2 3 3 4 1 1 1 1 9 5 5 6 7 7 7 10 10 11 9 9 9 23 23 24 9 9 9 26 26 27 2 2 13 8 8 12 12 12 15 14 14 18 3 3 3 20 20 30 13 13 18 15 15 17 15 15 15 34 34 35 16 16 16 37 37 38 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 7 4 7 7 12 16 9 22 22 6 13 13 10 11 21 11 21 21 23 24 25 24 25 25 26 27 28 27 28 28 13 14 14 12 17 17 15 29 29 18 19 19 20 30 31 30 31 31 18 32 32 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 101.8078 111.9327 104.4573 120.684 99.3126 116.3832 127.1354 120.1542 123.6506 117.3044 118.2107 123.4324 117.4897 119.0209 108.7869 111.5305 106.1453 112.2381 108.7869 109.1384 110.2081 110.8291 110.8156 107.6427 108.7441 108.5111 110.8685 110.4892 110.7122 108.526 108.0418 108.1083 118.1373 122.969 118.6349 122.3693 117.1483 120.476 121.1905 118.2137 120.5959 119.1287 120.0911 120.753 105.7361 107.9058 108.7687 112.0942 111.6851 110.422 120.0379 118.3521 121.6028 120.465 119.8155 119.7191 111.4999 111.5467 110.646 108.4259 107.2376 107.2891 109.5281 111.0035 110.5415 108.6236 108.3023 108.7766 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 1 1 1 22 22 22 5 5 6 6 7 7 7 11 11 11 21 21 21 7 7 7 10 10 10 21 21 21 2 2 14 14 2 2 13 13 8 8 12 12 12 12 29 29 14 14 19 19 14 14 14 18 18 18 3 3 3 30 30 30 31 31 31 13 13 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 2 2 2 3 3 3 7 7 7 7 7 7 12 12 16 16 16 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 12 12 12 16 16 16 9 22 9 22 9 22 13 14 20 30 31 10 11 21 10 11 21 12 17 12 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 8 17 8 17 15 29 15 29 18 32 18 32 18 19 18 19 17 33 17 33 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 -102.2928 27.9621 154.7264 49.5356 -75.0588 156.5578 -95.5243 73.8089 159.6178 -31.049 28.4258 -162.241 151.8591 -34.0724 175.1808 -64.7061 55.1012 -141.3277 94.3431 -24.4159 49.4294 -74.8998 166.3412 148.608 -32.3056 -34.0444 145.0419 178.157 -62.7924 57.7414 -57.9332 61.1173 -178.3489 62.9449 -178.0045 -57.4708 -56.6458 -177.0077 63.2553 -179.0125 60.6256 -59.1114 60.3121 -60.0498 -179.7868 -9.2557 171.6876 176.4131 -2.6436 -173.4307 6.5683 0.6099 -179.3911 -176.1627 2.8835 2.9419 -178.012 1.1159 179.2341 -178.883 -0.7648 -0.8431 179.3897 -178.9485 1.2843 30.9339 152.3181 -88.3263 -150.9788 -29.5946 89.7609 179.7355 -60.3223 60.479 62.4051 -177.6527 -56.8514 -62.1146 57.8276 178.6289 -1.1711 178.5964 179.8146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.1125609999998 AuxInfo=1/0/N:20,10,11,19,16,18,17,14,9,15,13,12,7,8,5,6,4,3,2,1/E:(2,3)(15,16)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1,20.4/rA:39P4OOO1O1O1NNCCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s5s6;s7;s9;s9;s2;s8s12;s12;s14;s3;s13;s15s17;s15;s16;s9;s7;s10;s10;s10;s11;s11;s11;s14;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.621834 0.000000 1.629386 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3.712820 4.014878 3.293397 7.293952 5.997523 1.487389 6.332694 0.000000 3.982088 5.097086 4.798838 4.459237 8.568783 7.134005 2.463584 7.624299 1.542466 0.000000 3.648294 3.841362 4.979126 4.217148 6.818543 5.963076 2.508496 6.069765 1.546548 2.564492 0.000000 2.868254 1.394839 3.716741 3.317310 3.627906 2.944947 4.075782 2.540129 4.866752 6.330137 4.850600 0.000000 4.097184 2.419945 4.608594 4.718909 2.367352 2.385097 5.166817 1.472732 6.021993 7.453134 5.809188 1.426259 0.000000 3.351500 2.470277 4.431953 3.091157 4.781518 4.314547 4.690077 3.814727 5.229905 6.725687 5.287556 1.416461 2.444766 0.000000 4.755650 3.755877 5.721985 4.378654 5.022386 5.066484 6.096611 4.303368 6.573826 8.085342 6.500504 2.466600 2.833047 1.414893 0.000000 2.789550 3.142493 1.502195 3.661926 5.521093 3.410570 3.996191 4.278902 5.405493 6.287802 6.219335 3.659924 4.241380 4.387682 5.446803 0.000000 5.309661 3.716455 5.870718 5.651814 2.798807 3.568037 6.464892 2.463605 7.208687 8.690040 6.910968 2.465745 1.414143 2.822962 2.453287 5.349079 0.000000 5.573177 4.229809 6.333260 5.512326 4.189009 4.753618 6.855032 3.761795 7.446305 8.968194 7.214324 2.841024 2.441027 2.446163 1.422226 5.858103 1.403968 0.000000 5.682216 5.008361 6.743618 4.905713 6.506006 6.554886 7.020664 5.819862 7.308714 8.780126 7.299145 3.851176 4.349654 2.540455 1.516641 6.521784 3.844838 2.555161 0.000000 4.048932 4.557062 2.413029 4.934925 6.489480 4.287490 4.939306 5.351006 6.388486 7.001290 7.315731 5.143013 5.568439 5.901144 6.907127 1.524458 6.647379 7.235626 7.954869 0.000000 2.802040 3.872760 4.213641 2.711922 7.683553 6.433929 2.086426 6.665016 1.106893 2.168897 2.177037 4.823377 6.116148 4.882889 6.179237 5.528796 7.184623 7.213618 6.714405 6.605997 0.000000 2.343669 3.130281 2.644801 3.681326 6.299271 4.587848 1.022884 5.296667 2.167261 2.705949 2.941174 4.520695 5.412142 5.356557 6.745659 4.012860 6.784134 7.352742 7.790961 4.731655 2.999680 0.000000 4.858788 5.894117 5.829292 5.112669 9.328130 8.049697 3.427775 8.435981 2.185475 1.104558 2.800853 7.040233 8.185030 7.308977 8.610269 7.306401 9.352865 9.543657 9.186633 8.071366 2.526875 3.752765 0.000000 4.417385 5.346491 4.992257 5.197984 8.466883 7.023304 2.748493 7.602315 2.195327 1.107149 2.836674 6.663431 7.642449 7.257549 8.627760 6.460261 8.942733 9.378931 9.459152 7.043320 3.097175 2.573068 1.785247 0.000000 4.005037 5.417144 4.581922 4.346683 9.073170 7.440336 2.705745 8.034490 2.192126 1.103128 3.523157 6.644683 7.831540 6.975947 8.356438 6.075476 9.078309 9.308521 8.991621 6.645217 2.499547 2.956906 1.794444 1.793930 0.000000 3.404448 3.172378 4.873436 3.916047 6.004038 5.369090 2.754625 5.285955 2.197157 3.523788 1.104135 3.979864 4.896062 4.383778 5.519630 5.927648 5.911420 6.182750 6.358071 7.169737 2.528235 3.287179 3.819382 3.840609 4.366369 0.000000 4.574495 4.822190 5.976189 4.878273 7.722996 7.015860 3.463452 7.035253 2.193333 2.827873 1.105460 5.708723 6.685601 5.966206 7.092085 7.239133 7.684517 7.868763 7.728957 8.346069 2.521507 3.940093 2.612825 3.208918 3.828844 1.793544 0.000000 4.128763 4.147253 5.193758 4.999658 6.650293 5.815663 2.804347 6.011887 2.196545 2.819545 1.105958 5.250918 6.016937 5.922244 7.131108 6.416817 7.187752 7.680915 8.071924 7.390712 3.101598 2.843120 3.145755 2.641564 3.837956 1.788477 1.790302 0.000000 2.975073 2.703799 4.253107 2.261904 5.734432 5.008254 4.294867 4.695444 4.681126 6.128038 4.935668 2.161576 3.430251 1.095141 2.185999 4.456450 3.917953 3.445866 2.757621 5.951532 4.149064 5.105722 6.652889 6.790319 6.297187 4.151293 5.528883 5.716944 0.000000 3.045557 2.733090 2.120554 4.086216 4.448918 2.350492 4.203851 3.235794 5.605217 6.618819 6.158726 3.106569 3.383291 4.082440 5.050130 1.104500 4.520713 5.227864 6.296448 2.193291 5.822357 4.148755 7.623543 6.706383 6.579828 5.738233 7.215324 6.264743 4.408458 0.000000 2.985451 3.415932 2.133575 3.359317 5.940863 4.055687 4.463384 4.681634 5.740994 6.705919 6.599705 3.618818 4.317496 4.001561 4.946072 1.107004 5.229144 5.489810 5.848500 2.190107 5.650491 4.700983 7.657041 7.039213 6.438189 6.228547 7.549593 6.959224 3.987471 1.816218 0.000000 6.234368 4.573943 6.654459 6.693430 2.475911 3.811969 7.312269 2.629278 8.092839 9.548026 7.707941 3.444040 2.159867 3.916319 3.454648 6.030578 1.093721 2.185565 4.738278 7.204346 8.150804 7.529161 10.226321 9.716066 9.971000 6.713572 8.491959 7.874504 5.011129 5.101249 5.994337 0.000000 6.646492 5.324256 7.386566 6.494186 4.851718 5.680636 7.938079 4.628508 8.485380 10.014813 8.206458 3.936125 3.432024 3.439519 2.184206 6.833588 2.166746 1.095101 2.765004 8.164315 8.212211 8.445950 10.554420 10.443425 10.360700 7.152785 8.805049 8.684085 4.354960 6.201470 6.405124 2.520088 0.000000 5.388497 5.071660 6.432907 4.366765 7.151874 6.868198 6.772613 6.312444 7.041738 8.437859 7.241249 4.099656 4.863247 2.704681 2.177974 6.276420 4.599235 3.428450 1.103169 7.668010 6.335986 7.604906 8.837555 9.197120 8.533352 6.405696 7.652031 8.091222 2.517484 6.240277 5.497727 5.564086 3.758505 0.000000 6.604638 5.866081 7.518120 5.860768 6.882132 7.088314 8.013380 6.298070 8.374596 9.846265 8.366890 4.614453 4.868879 3.420898 2.178972 7.115015 4.100118 2.717364 1.103713 8.479654 7.793715 8.745771 10.276651 10.508789 10.032142 7.408096 8.815135 9.107003 3.760668 6.851387 6.383784 4.826321 2.517981 1.790214 0.000000 6.112101 5.410093 7.361215 5.306562 6.888806 7.120065 7.267039 6.303352 7.345801 8.817211 7.168683 4.335078 4.847859 3.056889 2.170477 7.308659 4.336035 3.081716 1.107418 8.785194 6.722469 8.076918 9.103734 9.520454 9.121781 6.207198 7.459314 7.977696 3.169345 7.061595 6.709656 5.187080 3.198311 1.779720 1.780747 0.000000 4.916822 5.187245 3.389229 5.699745 6.565737 4.508501 5.943586 5.508609 7.395174 8.077477 8.253177 5.536263 5.758045 6.259396 7.089093 2.161818 6.677379 7.275352 8.128192 1.105709 7.575681 5.754451 9.142031 8.121968 7.736775 8.016702 9.294801 8.328486 6.429794 2.545403 2.538836 7.127883 8.113968 7.887666 8.519989 9.037770 0.000000 4.279365 5.157753 2.663194 4.949470 7.505722 5.295482 5.095690 6.325755 6.462705 6.915194 7.572981 5.804909 6.410980 6.397532 7.446782 2.178559 7.481529 7.935222 8.352635 1.103052 6.594486 4.954429 7.962309 7.029620 6.395579 7.533496 8.543726 7.720243 6.271290 3.109196 2.532607 8.117310 8.863991 7.928207 8.903316 9.178571 1.793964 0.000000 4.324688 4.738271 2.657593 5.465071 6.398493 4.148055 4.881267 5.351687 6.352705 6.843444 7.204207 5.499893 5.823990 6.443389 7.508940 2.172643 7.002475 7.750319 8.662038 1.102933 6.748058 4.450880 7.941935 6.713209 6.548753 7.143643 8.261286 7.116823 6.541167 2.524392 3.103834 7.480944 8.710658 8.448201 9.232396 9.430566 1.790249 1.793425 0.000000 0.3534497 0.2042606 0.1810388 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 11536 LenP2D= 35307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.96D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1293.37091868694 -1293.51295292869 -0.142034241753 -1290.92744047711 2.585512451576 -1293.85926388393 -2.931823406821 -1293.91145256477 -0.052188680840 -1293.64181493571 0.269637629066 -1294.11651491246 -0.474699976754 -1294.13448813774 -0.017973225280 -1294.13983073015 -0.005342592411 -1294.14032192557 -0.000491195413 -1294.14040121970 -0.000079294130 -1294.14040911857 -0.000007898878 -1294.14051905579 -0.000109937214 -1294.14049222684 0.000026828946 -1294.14052149140 -0.000029264553 -1294.14052298102 -0.000001489622 -1294.14052342535 -0.000000444331 -1294.14052347996 -0.000000054607 -1294.14052348762 -0.000000007664 -1294.14052348836 -0.000000000735 -1294.14052348830 0.000000000058 -1294.14052348836 -0.000000000060 -1294.14052349 22 1.290671552868e+03 -6.751618048195e+03 2.310445833984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255879. IVT= 203620 IEndB= 203620 NGot= 2818572288 MDV= 2356850898 LenX= 2356850898 LenY= 2356789941 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01694978e-01 2.19408559e+00 -5.42844844e-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 15 8 8 8 8 8 7 7 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 0.023958396 -0.001178561 0.018812240 -0.038996767 -0.034970105 0.009174534 0.024015012 -0.006971933 0.043657208 0.008028246 0.049087020 -0.078907777 -0.047386905 -0.018151170 0.024751771 0.042572640 -0.024255322 -0.002708701 -0.007187110 0.002108328 0.024049466 0.004793825 0.000477319 -0.002303367 0.016515412 0.011129109 0.008317917 0.001931015 -0.004770792 0.004810323 0.008053884 0.007849444 -0.006523604 0.011943254 0.008935149 -0.007263932 -0.010110704 0.006442788 -0.002106481 -0.007209102 0.010347063 -0.000690890 -0.002153431 0.010388372 -0.005632049 0.004005207 -0.021917366 -0.025404650 -0.016675591 0.006608628 0.002128104 -0.008841885 -0.007115004 0.006604132 -0.002687171 0.004402242 -0.006753853 0.003238289 0.001016285 0.008184539 0.001950432 -0.005477378 -0.004289782 -0.010220593 -0.004835190 0.003651697 0.005308506 0.003767527 0.000652597 -0.005359356 0.003914607 0.002690884 -0.000905908 -0.005020611 0.001599385 -0.001701795 -0.002011519 -0.006384797 0.005060978 0.004299502 0.001709129 -0.005514380 0.003489367 0.004546292 0.008520944 -0.000915987 -0.005470772 -0.007750746 -0.003875950 -0.001946126 0.000424056 0.004151742 -0.008592395 0.001758621 -0.008062715 0.003171106 -0.004281388 0.002915974 -0.000522391 0.004335993 0.003192104 -0.003690420 -0.004913582 0.002310353 0.000919310 0.002326962 0.007725450 0.002262439 -0.000189963 -0.003998591 -0.005648149 0.005913804 0.002808072 -0.000899895 -0.002569100 -0.003838254 0.004046959 0.078907777 0.014784982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1294.19861237255 -1294.19874567511 -0.000133302561 -1294.19873999989 0.000005675222 -1294.19874614074 -0.000006140851 -1294.19889740619 -0.000151265452 -1294.19889501711 0.000002389087 -1294.19889779077 -0.000002773662 -1294.19889781005 -0.000000019277 -1294.19889819192 -0.000000381871 -1294.19889821488 -0.000000022965 -1294.19889821532 -0.000000000442 -1294.19889821562 -0.000000000301 -1294.19889821568 -0.000000000058 -1294.19889822 13 1.288636779047e+03 -6.646508800960e+03 2.259588928386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255879. IVT= 203620 IEndB= 203620 NGot= 2818572288 MDV= 2356850898 LenX= 2356850898 LenY= 2356789941 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.520616 -18.808457 -18.800279 -18.795035 -18.793723 -18.755510 -14.206308 -14.026300 -10.000613 -9.971494 -9.957326 -9.956379 -9.943002 -9.934999 -9.923296 -9.919255 -9.906042 -9.897348 -9.893802 -9.892282 -6.489429 -4.706065 -4.705913 -4.704756 -1.102761 -0.985598 -0.949239 -0.944716 -0.895420 -0.844242 -0.809723 -0.749267 -0.717607 -0.694866 -0.690248 -0.677128 -0.628911 -0.612269 -0.596423 -0.576326 -0.552968 -0.549015 -0.528103 -0.497239 -0.484186 -0.475796 -0.469177 -0.449756 -0.438867 -0.429576 -0.422769 -0.420421 -0.406717 -0.402359 -0.397469 -0.389779 -0.382808 -0.372147 -0.364833 -0.358656 -0.353272 -0.349919 -0.348617 -0.339611 -0.332706 -0.328131 -0.320139 -0.316311 -0.310438 -0.308498 -0.298986 -0.270528 -0.259408 -0.256561 -0.253098 -0.250460 -0.242794 -0.229949 -0.225871 -0.223128 -0.129005 -0.066158 -0.049767 -0.046061 0.003233 0.023434 0.042131 0.060069 0.077602 0.081474 0.088559 0.090205 0.094697 0.102321 0.108575 0.111533 0.114431 0.118787 0.131894 0.135956 0.139117 0.146303 0.154986 0.158851 0.163877 0.165752 0.170656 0.172857 0.174086 0.177114 0.179471 0.184996 0.186606 0.192322 0.201800 0.207753 0.208684 0.215610 0.231666 0.234423 0.249029 0.254322 0.263291 0.270713 0.274424 0.277659 0.281177 0.286940 0.293969 0.298957 0.308924 0.311459 0.319929 0.322661 0.327521 0.333918 0.344552 0.350502 0.360248 0.368139 0.373982 0.376423 0.380068 0.391630 0.395868 0.400002 0.409032 0.418112 0.430459 0.435517 0.458308 0.462596 0.476906 0.486113 0.494199 0.510104 0.524489 0.541335 0.545995 0.580077 0.586151 0.598182 0.604872 0.613866 0.621198 0.642033 0.647212 0.665021 0.678609 0.690436 0.709765 0.717417 0.742943 0.748167 0.759437 0.791792 0.809212 0.824442 0.827381 0.841874 0.855414 0.869645 0.877008 0.883992 0.892045 0.910895 0.936835 0.947008 0.963498 0.969096 0.970223 0.992884 1.010590 1.026346 1.042229 1.046196 1.066215 1.074364 1.077256 1.080260 1.081994 1.091186 1.101479 1.117275 1.127438 1.153026 1.170386 1.183043 1.230048 1.242157 1.252372 1.278753 1.288071 1.330503 1.357778 1.374657 1.416671 1.560593 1.568248 1.667132 1.722158 1.765182 4.649701 4.710574 4.767912 6.236289 22.251530 22.488877 22.499327 22.528452 22.565426 22.617210 22.618522 22.622689 22.627054 22.648796 22.682330 22.764925 31.339737 31.443316 41.456832 41.483701 41.490803 41.541496 41.556553 166.593177 106.133589 29.116238 29.117239 29.116772 29.116976 29.118711 22.047233 22.046857 15.956719 15.953657 15.959764 15.961555 15.956333 15.954252 15.954689 15.952893 15.955800 15.956650 15.956522 15.956823 15.609819 14.678175 14.673738 14.674990 2.490933 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74224 1.22733 0.95394 1.02717 1.04179 0.20421 1.82751 1.82971 1.83147 0.16622 0.16513 0.16500 0.52902 0.56085 0.57885 0.31639 0.20934 0.23794 1.13237 0.85936 0.93527 0.94704 0.96455 1.29434 1.16004 0.25529 0.50503 0.45641 1.13246 0.85931 0.94092 0.96467 1.15148 0.98130 1.25917 0.44508 0.30376 0.47384 1.13271 0.85905 0.96498 1.00930 1.20379 1.06842 1.04354 0.49394 0.42627 0.40586 1.13277 0.85883 0.99115 0.93059 1.02854 1.23317 1.02219 0.28723 0.41600 0.30752 1.13276 0.85883 0.98992 0.93311 0.95849 1.08381 1.24381 0.23749 0.33903 0.42642 1.15916 0.83130 0.80449 0.81147 1.11991 0.95866 1.03275 0.43982 0.23350 0.36417 1.15966 0.83050 0.89309 0.65114 0.94700 0.98203 0.97867 0.09869 0.23134 0.21068 1.17442 0.81421 0.73669 0.52804 0.88148 0.75538 0.92700 0.02420 0.06362 0.10272 1.17426 0.81432 0.72634 0.68909 0.86196 0.92405 0.92075 0.12522 0.22187 0.21222 1.17427 0.81434 0.72780 0.67636 0.90333 0.91409 0.88708 0.18836 0.19114 0.15943 1.17445 0.81391 0.77374 0.30387 0.77790 0.88621 0.86334 -0.05809 0.08521 0.10302 1.17431 0.81394 0.75865 0.38853 0.94199 0.82291 0.82836 -0.11114 0.07611 0.09205 1.17432 0.81398 0.74704 0.58934 0.94250 0.84706 0.84855 0.11911 0.20623 0.19331 1.17447 0.81397 0.76361 0.39813 0.91328 0.81808 0.82434 -0.25594 0.04086 0.01790 1.17445 0.81419 0.74888 0.63040 0.86216 0.78775 0.91832 0.11916 0.03914 0.13759 1.17439 0.81402 0.75706 0.55244 0.91367 0.84991 0.84798 0.09363 0.17162 0.15410 1.17436 0.81408 0.74924 0.56144 0.93089 0.84130 0.84995 0.15634 0.14688 0.17122 1.17418 0.81433 0.72358 0.73535 0.94019 0.90190 0.89449 0.24705 0.18971 0.18189 1.17422 0.81436 0.72685 0.67995 0.90851 0.87403 0.93613 0.18225 0.13372 0.23108 0.51387 0.24416 0.48383 0.15804 0.50910 0.27260 0.50940 0.28809 0.50921 0.24906 0.50963 0.25659 0.50932 0.27849 0.50909 0.28474 0.50262 0.18309 0.50941 0.21923 0.51493 0.26890 0.50799 0.21588 0.51441 0.24099 0.50870 0.25021 0.50937 0.26356 0.50514 0.25130 0.50629 0.28144 0.50853 0.26127 0.50803 0.25633 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 P O O O O O N N 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 1.385873 -0.509695 -0.511991 -0.607865 -0.207991 -0.203674 -0.755224 0.017195 -0.007755 -0.670091 -0.636195 0.276429 0.214295 -0.481439 0.491294 -0.232031 -0.328826 -0.395703 -0.802658 -0.661108 0.241975 0.358136 0.218301 0.202510 0.241730 0.233778 0.212190 0.206164 0.314288 0.271355 0.216167 0.276132 0.244601 0.241090 0.227065 0.243564 0.212273 0.230202 0.235639 0.00000 1.48993325e-01 9.06209782e-01 -6.66781811e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3787 2.3034 -1.6948 2.8846 -115.1147 -122.1328 -128.7069 -5.5702 20.7049 11.1507 6.8701 -0.1480 -6.7221 -5.5702 20.7049 11.1507 -127.2008 -71.3191 -30.5278 -15.3902 0.0286 -8.1014 -18.1179 -11.3913 -25.9277 20.2664 -4715.2363 -2465.8921 -1751.9662 -222.6379 -208.8241 -266.5288 21.1979 -320.5217 -27.4294 -1195.6000 -1100.3007 -718.5749 25.2775 -64.3749 -156.5326 0 -1294.1988982 9.147E-9 2.867E-5 5.1077265,-0.1100053,-4.9977212,-4.1412908,15.3935774,8.2902558 C01 [X(C12H19N2O5P1)] 0.1489933 0.9062098 -0.6667818 @ -0.000098785 0.000086878 0.000013529 0.000059858 0.000024440 0.000014829 0.000086903 -0.000101109 0.000010620 -0.000003245 -0.000031132 0.000024481 -0.000059463 -0.000013522 0.000045023 -0.000000697 0.000002263 -0.000018541 -0.000023516 -0.000048060 -0.000004560 0.000079815 0.000034138 -0.000050470 -0.000000943 -0.000010362 -0.000002517 -0.000014771 0.000013168 -0.000041600 0.000002421 0.000025868 0.000002221 -0.000011611 0.000047388 -0.000062660 -0.000042688 -0.000042015 0.000024017 0.000051656 -0.000032601 0.000037926 -0.000034398 -0.000007082 -0.000014203 -0.000078156 0.000057077 0.000003273 0.000009382 -0.000005758 0.000011004 0.000008186 0.000022758 -0.000016642 0.000014907 0.000003525 -0.000006368 0.000001676 0.000001041 -0.000006943 -0.000010903 -0.000004004 -0.000003335 0.000005970 0.000018424 -0.000005027 -0.000001724 0.000000473 0.000021094 0.000007957 -0.000009500 0.000017301 0.000009329 -0.000002771 0.000008605 -0.000003334 -0.000008861 -0.000011041 0.000001781 0.000005810 -0.000006049 -0.000002775 -0.000000978 0.000009087 0.000007559 -0.000000958 -0.000005781 0.000007618 -0.000020233 0.000014290 0.000019385 -0.000000399 -0.000014951 0.000000324 0.000003422 -0.000002604 -0.000002676 0.000003520 -0.000001068 0.000007561 0.000001829 -0.000006031 0.000002265 -0.000004520 -0.000012480 -0.000004570 0.000002650 -0.000007452 -0.000010411 0.000004592 0.000019965 0.000007939 -0.000008599 0.000004528 0.000012173 -0.000006799 0.000018528 283.1125609999998 AuxInfo=1/0/N:20,10,11,19,16,18,17,14,9,15,13,12,7,8,5,6,4,3,2,1/E:(2,3)(15,16)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1,20.4/rA:39P4OOO1O1O1NNCCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s5s6;s7;s9;s9;s2;s8s12;s12;s14;s3;s13;s15s17;s15;s16;s9;s7;s10;s10;s10;s11;s11;s11;s14;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000156746 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H19N2O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.1125609999998 0 1 AuxInfo=1/0/N:20,10,11,19,16,18,17,14,9,15,13,12,7,8,5,6,4,3,2,1/E:(2,3)(15,16)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1,20.4/rA:39P4OOO1O1O1NNCCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s5s6;s7;s9;s9;s2;s8s12;s12;s14;s3;s13;s15s17;s15;s16;s9;s7;s10;s10;s10;s11;s11;s11;s14;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22737.inp" -scrdir="/scratch/" chk=000156746-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156746 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 31 16 16 16 16 16 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 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 (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| 0.000307 0.000061 0.073724 0.027660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.288892e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1804.0841912681 246 568 246 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 39 39 39 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 0 283.1125609999998 AuxInfo=1/0/N:20,10,11,19,16,18,17,14,9,15,13,12,7,8,5,6,4,3,2,1/E:(2,3)(15,16)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1,20.4/rA:39P4OOO1O1O1NNCCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s5s6;s7;s9;s9;s2;s8s12;s12;s14;s3;s13;s15s17;s15;s16;s9;s7;s10;s10;s10;s11;s11;s11;s14;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.801867 0.000000 1.714090 2.729258 0.000000 1.591911 2.814908 2.873531 0.000000 5.758038 4.040166 5.933313 6.754973 0.000000 4.096437 2.767442 3.836290 5.329901 2.278579 0.000000 1.691029 2.761833 2.595340 2.790383 6.398508 4.799368 0.000000 4.542328 2.879468 4.686355 5.545721 1.294422 1.293074 5.333017 0.000000 2.803463 3.712820 4.014879 3.293397 7.293951 5.997523 1.487389 6.332694 0.000000 3.982089 5.097086 4.798839 4.459238 8.568783 7.134005 2.463585 7.624300 1.542466 0.000000 3.648294 3.841362 4.979127 4.217148 6.818543 5.963077 2.508496 6.069765 1.546547 2.564493 0.000000 2.868254 1.394839 3.716741 3.317310 3.627906 2.944947 4.075782 2.540130 4.866751 6.330137 4.850600 0.000000 4.097183 2.419945 4.608594 4.718908 2.367352 2.385097 5.166816 1.472732 6.021992 7.453134 5.809187 1.426259 0.000000 3.351500 2.470277 4.431953 3.091157 4.781518 4.314547 4.690077 3.814727 5.229905 6.725688 5.287556 1.416461 2.444766 0.000000 4.755650 3.755877 5.721985 4.378654 5.022385 5.066484 6.096611 4.303369 6.573826 8.085343 6.500504 2.466599 2.833047 1.414893 0.000000 2.789550 3.142493 1.502195 3.661926 5.521093 3.410570 3.996191 4.278902 5.405493 6.287802 6.219335 3.659924 4.241380 4.387682 5.446803 0.000000 5.309661 3.716455 5.870718 5.651815 2.798806 3.568037 6.464891 2.463605 7.208687 8.690040 6.910967 2.465745 1.414143 2.822963 2.453287 5.349079 0.000000 5.573177 4.229809 6.333259 5.512326 4.189008 4.753617 6.855032 3.761795 7.446304 8.968195 7.214324 2.841024 2.441027 2.446163 1.422226 5.858103 1.403968 0.000000 5.682215 5.008361 6.743618 4.905713 6.506005 6.554886 7.020664 5.819863 7.308714 8.780127 7.299144 3.851175 4.349654 2.540455 1.516641 6.521785 3.844838 2.555161 0.000000 4.048931 4.557062 2.413029 4.934924 6.489481 4.287490 4.939306 5.351006 6.388486 7.001290 7.315731 5.143014 5.568439 5.901144 6.907127 1.524457 6.647379 7.235625 7.954868 0.000000 2.802040 3.872760 4.213642 2.711923 7.683553 6.433929 2.086427 6.665017 1.106893 2.168897 2.177037 4.823377 6.116148 4.882890 6.179237 5.528796 7.184623 7.213619 6.714405 6.605997 0.000000 2.343669 3.130280 2.644802 3.681326 6.299271 4.587848 1.022884 5.296666 2.167261 2.705950 2.941174 4.520695 5.412141 5.356557 6.745659 4.012860 6.784133 7.352741 7.790960 4.731654 2.999681 0.000000 4.858788 5.894116 5.829292 5.112668 9.328130 8.049697 3.427775 8.435982 2.185475 1.104558 2.800853 7.040233 8.185029 7.308977 8.610269 7.306401 9.352865 9.543657 9.186632 8.071366 2.526874 3.752765 0.000000 4.417385 5.346490 4.992257 5.197984 8.466883 7.023303 2.748493 7.602316 2.195328 1.107149 2.836675 6.663431 7.642448 7.257549 8.627760 6.460261 8.942732 9.378931 9.459152 7.043320 3.097175 2.573069 1.785248 0.000000 4.005037 5.417143 4.581922 4.346682 9.073170 7.440336 2.705746 8.034491 2.192126 1.103128 3.523157 6.644683 7.831539 6.975947 8.356438 6.075476 9.078308 9.308521 8.991621 6.645217 2.499547 2.956907 1.794444 1.793930 0.000000 3.404448 3.172377 4.873436 3.916046 6.004038 5.369090 2.754625 5.285956 2.197156 3.523788 1.104135 3.979864 4.896061 4.383778 5.519629 5.927648 5.911419 6.182750 6.358070 7.169737 2.528235 3.287179 3.819381 3.840610 4.366369 0.000000 4.574494 4.822190 5.976189 4.878273 7.722996 7.015861 3.463452 7.035253 2.193332 2.827874 1.105460 5.708723 6.685600 5.966206 7.092084 7.239133 7.684517 7.868763 7.728957 8.346069 2.521507 3.940093 2.612825 3.208918 3.828844 1.793543 0.000000 4.128763 4.147253 5.193759 4.999658 6.650293 5.815663 2.804348 6.011888 2.196545 2.819545 1.105958 5.250919 6.016937 5.922244 7.131108 6.416818 7.187752 7.680916 8.071924 7.390713 3.101598 2.843120 3.145755 2.641564 3.837957 1.788478 1.790302 0.000000 2.975074 2.703800 4.253108 2.261905 5.734432 5.008255 4.294867 4.695444 4.681127 6.128039 4.935669 2.161577 3.430250 1.095141 2.185998 4.456451 3.917952 3.445865 2.757620 5.951532 4.149065 5.105722 6.652889 6.790320 6.297188 4.151293 5.528884 5.716945 0.000000 3.045558 2.733091 2.120553 4.086216 4.448918 2.350492 4.203851 3.235794 5.605217 6.618819 6.158726 3.106569 3.383291 4.082440 5.050130 1.104500 4.520713 5.227864 6.296448 2.193291 5.822357 4.148754 7.623543 6.706383 6.579828 5.738233 7.215324 6.264743 4.408458 0.000000 2.985452 3.415932 2.133575 3.359317 5.940863 4.055687 4.463384 4.681634 5.740994 6.705920 6.599705 3.618818 4.317496 4.001560 4.946072 1.107005 5.229144 5.489810 5.848500 2.190107 5.650492 4.700983 7.657041 7.039213 6.438189 6.228546 7.549592 6.959225 3.987471 1.816218 0.000000 6.234368 4.573943 6.654458 6.693430 2.475911 3.811969 7.312268 2.629278 8.092838 9.548026 7.707941 3.444040 2.159867 3.916319 3.454647 6.030577 1.093720 2.185564 4.738278 7.204346 8.150804 7.529160 10.226321 9.716066 9.971000 6.713572 8.491959 7.874504 5.011129 5.101248 5.994337 0.000000 6.646493 5.324256 7.386566 6.494186 4.851718 5.680637 7.938079 4.628509 8.485380 10.014814 8.206458 3.936125 3.432024 3.439520 2.184207 6.833588 2.166746 1.095102 2.765004 8.164315 8.212211 8.445950 10.554420 10.443425 10.360700 7.152785 8.805049 8.684086 4.354960 6.201470 6.405124 2.520088 0.000000 5.388497 5.071660 6.432907 4.366765 7.151874 6.868198 6.772613 6.312445 7.041738 8.437860 7.241249 4.099656 4.863247 2.704681 2.177975 6.276420 4.599235 3.428450 1.103169 7.668010 6.335986 7.604906 8.837555 9.197120 8.533352 6.405695 7.652031 8.091222 2.517483 6.240277 5.497727 5.564086 3.758505 0.000000 6.604639 5.866082 7.518120 5.860768 6.882131 7.088314 8.013381 6.298071 8.374596 9.846266 8.366890 4.614454 4.868879 3.420899 2.178972 7.115016 4.100118 2.717364 1.103714 8.479655 7.793715 8.745771 10.276651 10.508790 10.032142 7.408096 8.815135 9.107004 3.760667 6.851388 6.383784 4.826321 2.517981 1.790215 0.000000 6.112101 5.410094 7.361214 5.306562 6.888806 7.120065 7.267039 6.303353 7.345801 8.817212 7.168683 4.335077 4.847859 3.056889 2.170478 7.308659 4.336036 3.081717 1.107417 8.785194 6.722469 8.076918 9.103734 9.520454 9.121781 6.207198 7.459314 7.977697 3.169344 7.061595 6.709656 5.187079 3.198311 1.779720 1.780746 0.000000 4.916822 5.187245 3.389228 5.699745 6.565737 4.508501 5.943585 5.508609 7.395173 8.077477 8.253177 5.536263 5.758045 6.259396 7.089093 2.161818 6.677379 7.275352 8.128192 1.105709 7.575681 5.754450 9.142031 8.121968 7.736775 8.016702 9.294801 8.328486 6.429795 2.545403 2.538836 7.127883 8.113969 7.887666 8.519990 9.037770 0.000000 4.279365 5.157753 2.663194 4.949470 7.505723 5.295483 5.095690 6.325755 6.462706 6.915194 7.572981 5.804910 6.410981 6.397532 7.446782 2.178559 7.481530 7.935222 8.352635 1.103052 6.594486 4.954429 7.962309 7.029620 6.395579 7.533495 8.543725 7.720243 6.271290 3.109197 2.532607 8.117310 8.863991 7.928207 8.903316 9.178571 1.793964 0.000000 4.324688 4.738271 2.657593 5.465071 6.398493 4.148054 4.881267 5.351687 6.352705 6.843445 7.204207 5.499892 5.823989 6.443389 7.508939 2.172642 7.002474 7.750319 8.662038 1.102933 6.748058 4.450880 7.941935 6.713209 6.548754 7.143643 8.261286 7.116823 6.541167 2.524392 3.103833 7.480943 8.710658 8.448201 9.232396 9.430565 1.790248 1.793426 0.000000 C12H19N2O5P 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 0 283.1125609999998 AuxInfo=1/0/N:20,10,11,19,16,18,17,14,9,15,13,12,7,8,5,6,4,3,2,1/E:(2,3)(15,16)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,15.1,16.1,17.1,20.4/rA:39P4OOO1O1O1NNCCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s5s6;s7;s9;s9;s2;s8s12;s12;s14;s3;s13;s15s17;s15;s16;s9;s7;s10;s10;s10;s11;s11;s11;s14;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3534497 0.2042606 0.1810388 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= 13203 NPrTT= 66179 LenC2= 11536 LenP2D= 35307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.96D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1293.42517847586 -1293.54217544645 -0.116996970587 -1290.92768071995 2.614494726501 -1293.87268863619 -2.945007916240 -1294.12087688392 -0.248188247727 -1294.16295469110 -0.042077807182 -1294.17584215488 -0.012887463780 -1294.19617378595 -0.020331631066 -1294.19854875906 -0.002374973116 -1294.19869138267 -0.000142623611 -1294.19871082481 -0.000019442133 -1294.19871411738 -0.000003292572 -1294.19883859272 -0.000124475345 -1294.19877850126 0.000060091465 -1294.19884301636 -0.000064515097 -1294.19884601126 -0.000002994904 -1294.19884590700 0.000000104258 -1294.19884624060 -0.000000333593 -1294.19884625886 -0.000000018268 -1294.19884626020 -0.000000001338 -1294.19884626045 -0.000000000250 -1294.19884626043 0.000000000025 -1294.19884626 22 1.288636948104e+03 -6.646509082761e+03 2.259589097129e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256287. IVT= 204028 IEndB= 204028 NGot= 2818572288 MDV= 2356850490 LenX= 2356850490 LenY= 2356789533 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063808. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.18D+02 8.84D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 5.05D+02 7.23D+00. 117 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.39D+00 9.55D-02. 117 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 7.74D-04 1.85D-03. 78 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 9.63D-08 2.13D-05. 9 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 5.49D-12 3.36D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.30D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 557 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.442 -12.881 195.384 2.705 24.559 165.292 408.071 -46.368 365.051 39.268 91.184 327.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2575.500S 2017-08-31T09:44:20.000+02:00 -76.52060 -18.80845 -18.80029 -18.79503 -18.79372 -18.75546 -14.20631 -14.02631 -10.00063 -9.97150 -9.95734 -9.95637 -9.94301 -9.93501 -9.92330 -9.91927 -9.90605 -9.89734 -9.89381 -9.89227 -6.48942 -4.70605 -4.70590 -4.70474 -1.10276 -0.98560 -0.94925 -0.94472 -0.89540 -0.84424 -0.80973 -0.74927 -0.71760 -0.69487 -0.69025 -0.67713 -0.62890 -0.61227 -0.59643 -0.57633 -0.55297 -0.54901 -0.52811 -0.49724 -0.48418 -0.47580 -0.46918 -0.44976 -0.43886 -0.42958 -0.42277 -0.42043 -0.40672 -0.40235 -0.39747 -0.38978 -0.38280 -0.37215 -0.36484 -0.35866 -0.35328 -0.34991 -0.34862 -0.33961 -0.33271 -0.32814 -0.32013 -0.31631 -0.31044 -0.30849 -0.29899 -0.27053 -0.25940 -0.25653 -0.25309 -0.25045 -0.24279 -0.22995 -0.22587 -0.22313 -0.12901 -0.06614 -0.04977 -0.04607 0.00325 0.02346 0.04217 0.06008 0.07760 0.08147 0.08856 0.09019 0.09471 0.10232 0.10857 0.11154 0.11443 0.11879 0.13189 0.13597 0.13912 0.14630 0.15498 0.15886 0.16389 0.16575 0.17067 0.17286 0.17408 0.17711 0.17947 0.18501 0.18661 0.19232 0.20180 0.20776 0.20868 0.21561 0.23168 0.23438 0.24900 0.25432 0.26330 0.27073 0.27442 0.27767 0.28116 0.28690 0.29397 0.29896 0.30893 0.31150 0.31993 0.32267 0.32752 0.33391 0.34454 0.35046 0.36026 0.36814 0.37399 0.37641 0.38006 0.39159 0.39592 0.39999 0.40904 0.41813 0.43046 0.43553 0.45830 0.46261 0.47689 0.48615 0.49416 0.51011 0.52445 0.54132 0.54598 0.58021 0.58614 0.59820 0.60488 0.61388 0.62120 0.64203 0.64721 0.66502 0.67861 0.69045 0.70976 0.71740 0.74295 0.74815 0.75944 0.79180 0.80921 0.82445 0.82740 0.84186 0.85539 0.86965 0.87704 0.88399 0.89206 0.91091 0.93683 0.94700 0.96352 0.96909 0.97020 0.99289 1.01060 1.02634 1.04224 1.04621 1.06621 1.07437 1.07725 1.08026 1.08200 1.09120 1.10150 1.11729 1.12749 1.15307 1.17037 1.18306 1.23004 1.24216 1.25235 1.27878 1.28806 1.33051 1.35777 1.37470 1.41668 1.56060 1.56828 1.66710 1.72216 1.76522 4.64974 4.71062 4.76793 6.23631 22.25152 22.48889 22.49931 22.52844 22.56542 22.61722 22.61852 22.62268 22.62706 22.64879 22.68232 22.76491 31.33973 31.44330 41.45683 41.48374 41.49080 41.54150 41.55656 166.59320 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 P O O O O O N N 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 1.386757 -0.509731 -0.512060 -0.608264 -0.208020 -0.203698 -0.755365 0.017205 -0.007847 -0.670062 -0.636057 0.276232 0.214337 -0.481356 0.491391 -0.232258 -0.328963 -0.395749 -0.802695 -0.661099 0.241988 0.358158 0.218298 0.202506 0.241725 0.233742 0.212157 0.206125 0.314308 0.271421 0.216198 0.276182 0.244606 0.241108 0.227069 0.243581 0.212279 0.230201 0.235651 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 P O O O O O N N C C C C C C C C C C C C 1.386757 -0.509731 -0.512060 -0.608264 -0.208020 -0.203698 -0.397208 0.017205 0.234142 -0.007533 0.015967 0.276232 0.214337 -0.167048 0.491391 0.255362 -0.052782 -0.151144 -0.090937 0.017032 0.00000 -1.62368917e-01 -9.31303012e-01 -6.27774049e-01 2.30442085e+02 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