Gaussian 09 GINC-KIMIK2133 CBGUSER 000047608 EM64L-G09RevD.01 14-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 254.18269999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,9,7,13,8,14,10,11,15,12,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:35O1NN2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s7;s8;s3s9s10;s1s2;s10;s12;s4s5s13;s14;s14;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s13;s16;s17;s5;s18;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5641.inp" -scrdir="/scratch/" chk=000047608.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 000047608 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 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 14 14 16 16 17 17 18 18 19 19 20 12 7 8 12 4 11 15 6 15 30 34 35 9 21 22 10 23 24 11 25 26 11 13 14 15 27 16 17 18 28 19 29 20 31 20 32 33 1.2301 1.4629 1.4725 1.3991 1.3608 1.3535 1.3475 1.3732 1.4143 1.013 1.0189 1.0193 1.5236 1.0972 1.0946 1.506 1.0931 1.0966 1.5025 1.0956 1.0968 1.392 1.3902 1.4712 1.3798 1.0856 1.3921 1.3919 1.395 1.0868 1.3949 1.0868 1.395 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 4 3 6 6 15 5 5 34 2 2 2 9 9 21 2 2 2 10 10 23 7 7 7 11 11 25 8 8 11 3 3 9 1 1 2 10 10 15 12 12 16 4 4 5 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 8 12 12 11 15 15 30 30 34 35 35 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 13 13 9 10 10 2 14 14 15 27 27 16 17 17 5 13 13 18 28 28 19 29 29 20 31 31 20 32 32 19 33 33 115.8665 119.4216 124.6453 119.7426 119.1848 121.6276 119.2111 117.2136 108.61 108.6814 105.9979 110.2633 107.2098 110.9972 110.9917 109.88 107.4375 113.9658 110.1565 106.3153 108.9169 109.064 108.2547 111.0679 109.677 109.9709 110.0487 108.0853 107.9239 122.1199 120.2724 117.5998 117.2394 122.28 120.4472 125.5271 116.3335 118.1391 118.3018 118.7028 122.9934 119.8237 119.759 120.4172 119.2084 122.8835 117.908 119.7909 120.748 119.4611 119.7898 120.7529 119.4573 120.0045 119.9973 119.9982 120.0141 119.9944 119.9915 119.9836 120.0094 120.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 7 12 12 12 7 7 8 8 11 4 4 3 3 15 15 30 30 6 6 30 30 2 2 2 21 21 21 22 22 22 2 2 23 23 24 24 7 7 25 25 26 26 8 8 13 13 8 8 11 11 1 1 2 2 10 10 27 27 12 12 17 17 12 12 16 16 14 14 28 28 14 14 29 29 16 16 31 31 17 17 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 4 11 11 15 15 6 6 6 6 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 21 22 9 21 22 10 23 24 10 23 24 1 14 1 14 15 9 10 5 13 34 35 34 35 4 13 4 13 11 25 26 11 25 26 11 25 26 11 13 11 13 11 13 3 10 3 10 3 10 3 9 3 9 15 27 15 27 16 17 16 17 4 5 4 5 18 28 18 28 19 29 19 29 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 58.0894 -62.8489 -179.9077 -124.7417 114.3201 -2.7387 -32.9186 -155.6768 87.2504 150.0789 27.3208 -89.7521 3.1043 -176.6957 -179.9924 0.2076 0.3346 -178.8336 -0.9298 -179.801 0.0932 -154.8607 90.2519 41.4635 -73.4239 -166.2234 13.8771 -2.2369 177.8636 -52.7261 -174.5907 66.8739 65.9243 -55.9403 -174.4756 -175.3869 62.7485 -55.7868 4.151 -176.8912 127.5841 -53.4582 -114.4614 64.4964 -155.7038 26.352 -34.0561 147.9997 83.577 -94.3673 -179.9583 -2.1202 1.0574 178.8955 -179.6072 -0.1054 -0.6033 178.8986 -89.8141 90.2275 90.0042 -89.9542 0.0556 179.9511 -179.4235 0.472 -179.9767 -0.0119 -0.0185 179.9463 179.9678 0.0191 0.0096 -179.9391 0.004 179.9892 -179.9612 0.024 0.0138 -179.9815 179.9632 -0.0321 0.0193 179.9865 -179.9659 0.0013 -0.0282 -179.9954 179.9671 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9924 LenP2D= 32178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.52D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00332 0.00583 0.00900 0.01041 0.01235 0.01351 0.01544 0.01668 0.01726 0.01961 0.02081 0.02115 0.02144 0.02155 0.02156 0.02159 0.02165 0.02190 0.02194 0.02206 0.02292 0.02379 0.02593 0.02709 0.03513 0.04336 0.04631 0.04858 0.05576 0.06185 0.06860 0.08599 0.09126 0.09191 0.10036 0.10363 0.12050 0.15562 0.15890 0.15942 0.15996 0.16000 0.16002 0.16013 0.16063 0.17092 0.18801 0.19769 0.21629 0.21999 0.22034 0.23496 0.23553 0.24273 0.24381 0.24922 0.25068 0.25192 0.25406 0.26878 0.29121 0.30960 0.31514 0.33226 0.34003 0.34044 0.34099 0.34178 0.34312 0.34554 0.34817 0.35153 0.35194 0.35271 0.35272 0.35282 0.35347 0.35495 0.37204 0.42274 0.42676 0.42853 0.43219 0.44305 0.44968 0.45647 0.46223 0.46436 0.46488 0.46695 0.46943 0.47832 0.48476 0.51579 0.52252 0.52895 0.54771 0.89268 RFO step: Lambda=-3.30191228D-07. 1 2 3 0.00223833 0.00000407 0.00000000 0.00000652 0.00000589 0.00000589 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 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 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 2.40768 2.80275 2.78676 2.64120 2.58129 2.59432 2.61486 2.64249 2.62695 1.93911 1.93457 1.93452 2.91446 2.09341 2.07978 2.88909 2.08330 2.10048 2.86593 2.08675 2.09162 2.69771 2.64982 2.85280 2.68514 2.06745 2.68228 2.68044 2.66921 2.07140 2.66589 2.06893 2.67229 2.07039 2.67483 2.07017 2.07061 2.00367 2.06725 2.18563 2.09732 2.07874 2.12559 2.13600 2.02160 2.00989 2.00972 2.01415 1.92114 1.89044 1.87887 1.92750 1.93627 1.90840 1.96478 1.90670 1.92539 1.90931 1.88892 1.86606 1.92736 1.93951 1.90150 1.90575 1.92138 1.86748 2.12406 2.09986 2.05907 2.03540 2.13451 2.11327 2.11550 2.09637 2.07083 2.05154 2.14786 2.08378 2.13969 2.05766 2.08098 1.98266 2.14506 2.15546 2.10068 2.09342 2.08840 2.10090 2.07115 2.11098 2.09600 2.09104 2.09611 2.09697 2.09149 2.09466 2.09037 2.09636 2.09637 1.10883 -1.00013 -3.06187 -1.79989 2.37434 0.31260 -0.70602 -2.83079 1.40593 2.18453 0.05976 -1.98670 0.05939 -3.04884 -2.82285 0.35211 -0.00374 -3.13246 0.01308 3.13297 -0.01061 -1.93987 1.93342 1.20336 -1.20654 3.13756 -0.00203 -0.00556 3.13803 -0.89968 -3.01730 1.21256 1.18688 -0.93074 -2.98407 -2.97741 1.18815 -0.86517 0.15943 -3.00428 2.28271 -0.88099 -1.97325 1.14623 -2.74349 0.39421 -0.60596 2.53174 1.43933 -1.70615 3.11204 -0.02543 -0.00793 3.13778 -3.12613 0.02092 -0.00584 3.14121 -2.34156 0.69334 0.76705 -2.48124 0.01528 -3.12849 -3.13156 0.00785 3.04797 -0.05379 0.01445 -3.08732 -3.07021 0.05272 -0.03162 3.09131 0.01057 -3.12233 3.11245 -0.02045 0.02379 -3.12998 -3.09871 0.03070 -0.01862 3.13649 3.11426 -0.01382 0.00150 3.12958 -3.12789 0.00019 0.00013 -0.00001 0.00000 0.00001 0.00004 0.00002 0.00002 -0.00011 -0.00003 0.00001 -0.00013 -0.00010 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00002 0.00007 0.00001 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00011 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00000 0.00009 0.00000 0.00005 -0.00005 0.00006 -0.00004 -0.00002 -0.00005 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00007 0.00004 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00016 0.00029 0.00001 0.00009 -0.00014 -0.00043 0.00016 0.00003 -0.00024 -0.00004 0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00005 -0.00001 0.00005 0.00016 -0.00002 -0.00002 -0.00003 0.00008 0.00001 -0.00001 0.00001 0.00003 0.00004 0.00006 0.00002 0.00001 0.00002 0.00001 -0.00031 0.00002 0.00005 -0.00022 0.00031 0.00011 0.00005 -0.00032 0.00025 0.00061 0.00071 0.00018 0.00000 0.00002 -0.00011 -0.00005 -0.00003 -0.00008 -0.00008 0.00005 -0.00007 0.00015 0.00004 0.00002 -0.00017 0.00013 0.00010 -0.00001 -0.00007 0.00003 -0.00011 0.00008 -0.00005 0.00000 0.00005 0.00015 0.00002 -0.00017 -0.00007 -0.00015 0.00022 0.00014 -0.00021 0.00001 0.00004 -0.00008 0.00005 -0.00003 -0.00001 0.00003 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00035 0.00038 0.00041 0.00135 0.00138 0.00141 -0.00066 -0.00046 -0.00049 -0.00175 -0.00155 -0.00158 0.00002 -0.00007 0.00119 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-0.00001 -0.00004 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00043 0.00045 0.00048 0.00183 0.00185 0.00188 -0.00145 -0.00144 -0.00146 -0.00303 -0.00301 -0.00303 0.00011 0.00046 0.00175 0.00210 -0.00045 0.00004 -0.00040 0.00145 0.00107 -0.00295 -0.00830 0.00419 -0.00116 0.00526 0.00564 -0.00143 -0.00106 0.00109 0.00132 0.00150 0.00111 0.00134 0.00152 0.00100 0.00123 0.00141 0.00111 0.00141 0.00112 0.00142 0.00131 0.00161 -0.00205 -0.00161 -0.00244 -0.00200 -0.00261 -0.00217 0.00095 0.00048 0.00065 0.00019 -0.00034 -0.00017 -0.00006 0.00012 -0.00057 -0.00083 -0.00093 -0.00119 -0.00080 -0.00122 -0.00098 -0.00139 -0.00003 0.00020 0.00024 0.00047 -0.00003 0.00009 -0.00026 -0.00014 -0.00008 -0.00012 -0.00032 -0.00035 0.00013 -0.00005 0.00001 -0.00017 -0.00005 -0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00021 0.00020 2.40773 2.80264 2.78683 2.64131 2.58129 2.59447 2.61474 2.64170 2.62704 1.93916 1.93407 1.93425 2.91452 2.09341 2.07980 2.88914 2.08326 2.10047 2.86595 2.08682 2.09159 2.69767 2.64985 2.85280 2.68518 2.06745 2.68235 2.68051 2.66917 2.07141 2.66590 2.06894 2.67232 2.07041 2.67481 2.07018 2.07062 2.00333 2.06707 2.18582 2.09729 2.07880 2.12592 2.13601 2.02123 2.01065 2.01082 2.01598 1.92137 1.89039 1.87886 1.92740 1.93621 1.90840 1.96463 1.90678 1.92520 1.90933 1.88910 1.86613 1.92750 1.93916 1.90183 1.90567 1.92147 1.86734 2.12399 2.09988 2.05911 2.03526 2.13447 2.11345 2.11521 2.09655 2.07094 2.05151 2.14788 2.08379 2.13992 2.05744 2.08095 1.98253 2.14507 2.15558 2.10065 2.09335 2.08850 2.10093 2.07100 2.11111 2.09605 2.09103 2.09607 2.09695 2.09148 2.09469 2.09037 2.09634 2.09639 1.10925 -0.99969 -3.06140 -1.79806 2.37618 0.31448 -0.70748 -2.83222 1.40447 2.18150 0.05676 -1.98973 0.05950 -3.04838 -2.82110 0.35421 -0.00419 -3.13242 0.01267 3.13442 -0.00954 -1.94282 1.92512 1.20754 -1.20770 -3.14036 0.00361 -0.00699 3.13698 -0.89859 -3.01598 1.21406 1.18799 -0.92940 -2.98255 -2.97641 1.18938 -0.86376 0.16053 -3.00287 2.28384 -0.87957 -1.97194 1.14784 -2.74554 0.39260 -0.60840 2.52974 1.43672 -1.70833 3.11299 -0.02495 -0.00728 3.13797 -3.12647 0.02076 -0.00589 3.14133 -2.34213 0.69251 0.76612 -2.48243 0.01448 -3.12971 -3.13253 0.00646 3.04794 -0.05359 0.01469 -3.08685 -3.07024 0.05281 -0.03188 3.09117 0.01049 -3.12245 3.11214 -0.02080 0.02392 -3.13004 -3.09870 0.03053 -0.01867 3.13645 3.11425 -0.01383 0.00153 3.12960 -3.12768 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000027 0.009304 0.002238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.816299e-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 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 14 14 16 16 17 17 18 18 19 19 20 12 7 8 12 4 11 15 6 15 30 34 35 9 21 22 10 23 24 11 25 26 11 13 14 15 27 16 17 18 28 19 29 20 31 20 32 33 1.2741 1.4832 1.4747 1.3977 1.366 1.3729 1.3837 1.3983 1.3901 1.0261 1.0237 1.0237 1.5423 1.1078 1.1006 1.5288 1.1024 1.1115 1.5166 1.1043 1.1068 1.4276 1.4022 1.5096 1.4209 1.094 1.4194 1.4184 1.4125 1.0961 1.4107 1.0948 1.4141 1.0956 1.4155 1.0955 1.0957 -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 = -0.0001|-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 = 0.0001|-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 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 7 7 8 4 3 6 6 15 5 5 34 2 2 2 9 9 21 2 2 2 10 10 23 7 7 7 11 11 25 8 8 11 3 3 9 1 1 2 10 10 15 12 12 16 4 4 5 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 8 12 12 11 15 15 30 30 34 35 35 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 13 13 9 10 10 2 14 14 15 27 27 16 17 17 5 13 13 18 28 28 19 29 29 20 31 31 20 32 32 19 33 33 114.8017 118.4449 125.2276 120.1679 119.1032 121.7873 122.3836 115.8291 115.1581 115.1483 115.4021 110.0734 108.3143 107.6515 110.4376 110.94 109.343 112.5737 109.246 110.3166 109.3951 108.2274 106.9176 110.4294 111.1255 108.9481 109.1912 110.087 106.9988 121.6996 120.3129 117.9758 116.6199 122.2984 121.0813 121.2095 120.1132 118.6497 117.5443 123.0631 119.3918 122.5952 117.8952 119.2312 113.5983 122.9028 123.4988 120.3601 119.944 119.6568 120.3727 118.6679 120.9505 120.0922 119.8077 120.0982 120.1476 119.8334 120.0153 119.7695 120.1128 120.1132 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 12 12 7 7 7 12 12 12 7 7 8 8 11 4 4 3 3 15 15 30 30 6 6 30 30 2 2 2 21 21 21 22 22 22 2 2 23 23 24 24 7 7 25 25 26 26 8 8 13 13 8 8 11 11 1 1 2 2 10 10 27 27 12 12 17 17 12 12 16 16 14 14 28 28 14 14 29 29 16 16 31 31 17 17 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 4 11 11 15 15 6 6 6 6 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 21 22 9 21 22 10 23 24 10 23 24 1 14 1 14 15 9 10 5 13 34 35 34 35 4 13 4 13 11 25 26 11 25 26 11 25 26 11 13 11 13 11 13 3 10 3 10 3 10 3 9 3 9 15 27 15 27 16 17 16 17 4 5 4 5 18 28 18 28 19 29 19 29 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 63.5311 -57.3034 -175.4324 -103.126 136.0395 17.9105 -40.4522 -162.1923 80.5539 125.1644 3.4243 -113.8295 3.4028 -174.6858 -161.7372 20.1742 -0.2144 -179.4768 0.7492 179.5059 -0.6079 -111.1461 110.7767 68.9473 -69.1299 -180.231 -0.1164 -0.3186 179.7959 -51.5479 -172.8786 69.4745 68.0031 -53.3276 -170.9745 -170.5931 68.0762 -49.5708 9.1345 -172.1325 130.7899 -50.4771 -113.0591 65.6739 -157.1904 22.5866 -34.7189 145.0581 82.4676 -97.7554 178.307 -1.4571 -0.4545 179.7813 -179.1138 1.1988 -0.3344 179.9782 -134.1612 39.7252 43.9489 -142.1646 0.8756 -179.2494 -179.4251 0.4499 174.6359 -3.0822 0.8278 -176.8903 -175.91 3.0205 -1.8115 177.1191 0.6059 -178.8963 178.3305 -1.1717 1.3631 -179.3349 -177.5427 1.7592 -1.0666 179.7074 178.4342 -0.7918 0.0857 179.3117 -179.215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.18269999999984 AuxInfo=1/0/N:20,18,19,16,17,9,7,13,8,14,10,11,15,12,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:35O1NN2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s7;s8;s3s9s10;s1s2;s10;s12;s4s5s13;s14;s14;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s13;s16;s17;s5;s18;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338964 0.000000 6.195744 4.201798 0.000000 7.210969 5.057836 1.360814 0.000000 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6.817341 1.801690 0.000000 3.880734 2.112308 4.522968 4.846722 5.165642 5.261179 3.408383 1.102433 3.858903 2.161510 3.347122 2.647013 2.778209 2.539147 4.132855 2.567188 3.557982 3.582487 4.336364 4.349231 3.765606 4.195948 0.000000 4.370099 2.132713 4.423658 4.809243 5.248097 5.408958 2.933042 1.111527 3.688689 2.153120 3.239393 3.234755 2.864510 3.573564 4.173166 3.292180 4.882520 4.454159 5.723197 5.548750 2.734430 3.838091 1.778767 0.000000 4.401257 3.442149 2.591024 3.931506 6.030677 7.092424 2.196720 3.975875 1.104258 3.394002 2.149522 4.366750 4.527994 5.751417 4.698937 6.518745 6.607645 7.885471 7.953305 8.519582 2.505325 2.602409 4.895505 4.490450 0.000000 3.261858 2.797401 2.926072 4.175987 6.080130 7.027990 2.170776 3.504862 1.106840 3.139242 2.162906 3.299122 4.356549 4.591236 4.731520 5.614813 5.181841 6.891335 6.536763 7.287373 3.091466 2.454352 4.119146 4.372821 1.777394 0.000000 6.325052 4.229509 3.912565 3.437224 2.732872 2.600193 4.919424 2.799977 4.754493 2.199334 3.444475 5.192095 1.094047 5.248687 2.177571 5.090234 6.115544 5.822433 6.722132 6.592582 4.928759 5.971502 2.721533 2.902270 5.515631 5.259159 0.000000 3.889752 2.871337 6.635217 7.125340 7.441540 7.371132 4.160005 2.798951 5.314189 4.311456 5.317812 2.799002 5.039038 2.183907 6.440220 1.096139 3.442909 2.174584 3.920904 3.439559 4.276378 4.533325 2.513542 2.602395 6.238266 5.625657 4.803776 0.000000 2.682434 3.917390 6.936824 7.670888 8.521078 8.798932 4.948475 4.610262 5.394094 5.482904 5.823980 2.676819 6.405347 2.168085 7.427321 3.433148 1.094833 3.920270 2.185747 3.447277 5.883215 4.836997 4.118501 5.446472 6.378557 4.808262 6.579087 4.338169 0.000000 8.860527 6.958475 3.780769 2.415811 1.026132 2.131976 7.010208 5.867129 6.062203 4.470144 4.596050 8.021513 3.364179 8.443865 2.056299 8.625767 9.119807 9.431215 9.868281 10.015558 7.014184 8.038611 6.077814 6.134296 6.325509 6.480174 3.742686 8.388697 9.254216 0.000000 5.702463 5.166968 8.665054 8.944014 8.786903 8.382756 6.565561 4.891977 7.585091 6.260271 7.427393 4.740383 6.639300 3.447460 8.038551 2.175771 3.921497 1.095605 3.441775 2.180362 6.764153 6.886045 4.157814 4.758397 8.584466 7.735327 6.086453 2.499548 5.015369 9.788879 0.000000 4.978096 5.822063 8.891000 9.371306 9.696701 9.637389 7.103538 6.110237 7.646240 7.110895 7.794278 4.682158 7.713298 3.445400 8.832547 3.920695 2.174369 3.440984 1.095486 2.180586 7.892335 7.107892 5.277028 6.749517 8.694160 7.166506 7.549110 5.016315 2.518972 10.518334 4.348251 0.000000 6.120968 6.292525 9.623269 9.923827 9.819005 9.454298 7.732726 6.221114 8.528371 7.428177 8.451786 5.440390 7.815272 3.934671 9.100344 3.442164 3.442037 2.180612 2.181829 1.095719 8.238539 7.909004 5.295485 6.485307 9.599089 8.353249 7.343067 4.344059 4.354733 10.762227 2.513302 2.513191 0.000000 9.383550 7.245153 5.406276 4.238500 2.054391 1.023729 7.640121 5.856532 7.169631 4.911069 5.677382 8.302328 3.537824 8.384075 3.102941 8.138876 9.175191 8.702732 9.662121 9.442282 7.459878 8.735610 5.866108 5.763070 7.626248 7.739801 3.147156 7.782810 9.600784 2.590743 8.780615 10.403005 10.037781 0.000000 9.090696 7.190543 5.402515 4.239150 2.054265 1.023705 7.747311 5.851295 7.154954 4.900431 5.666739 8.044104 3.532676 7.992190 3.100699 7.902109 8.541515 8.352810 8.941526 8.852871 7.813341 8.796418 5.624286 6.043343 7.746876 7.490688 3.144300 7.779672 8.887678 2.591523 8.555355 9.544298 9.396073 1.730637 0.000000 0.5490060 0.1877371 0.1515276 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9866 LenP2D= 31899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.20D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -889.934985029300 -889.824246363208 0.110738666091 -890.090454281193 -0.266207917985 -890.103688674970 -0.013234393778 -890.215135323888 -0.111446648918 -890.229089137880 -0.013953813992 -890.232242154890 -0.003153017010 -890.232754529181 -0.000512374291 -890.232798728369 -0.000044199188 -890.232816672004 -0.000017943635 -890.232815009413 0.000001662591 -890.232817248747 -0.000002239334 -890.232817267923 -0.000000019175 -890.232817313383 -0.000000045461 -890.232817323295 -0.000000009912 -890.232817323665 -0.000000000370 -890.232817323709 -0.000000000044 -890.232817323715 -0.000000000006 -890.232817324 18 8.872032943370e+02 -5.006187630524e+03 1.762886624300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206515. IVT= 180540 IEndB= 180540 NGot= 4160749568 MDV= 3807706134 LenX= 3807706134 LenY= 3807652793 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.17298419e-01 -2.77155853e+00 4.17915641e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 7 7 7 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 -0.016920586 0.060640397 -0.005543721 -0.012464092 0.004903150 -0.012102557 0.014052010 0.007417099 -0.002540118 0.022245179 0.011058243 -0.009247596 0.012234857 0.056527919 -0.004394314 -0.006238883 -0.027925067 -0.001566582 0.001805880 0.002557353 0.002106144 -0.008197452 0.005895098 0.003992496 0.004198986 0.002331059 0.000269807 -0.008634373 -0.010953816 0.005877054 -0.000783871 0.017726814 -0.006091184 0.026642657 -0.032791810 0.006317853 -0.040164957 -0.002036767 0.009563903 0.013062666 -0.008481871 0.002760559 0.019689400 -0.041071685 0.009480893 -0.003320474 -0.000911637 0.012920640 0.002016298 -0.002578536 -0.013533838 -0.005941846 -0.003270019 0.009147359 -0.001579933 -0.004533701 -0.010574599 -0.006684504 -0.011818293 -0.000942174 0.005722623 0.003315792 0.007371948 -0.007921180 -0.000598040 -0.001430396 -0.005212280 -0.004233960 -0.001426392 0.002233777 -0.008859528 0.008662012 0.004648503 0.003682336 -0.000987286 -0.003495736 0.003667171 -0.005652523 0.003909558 -0.008012935 0.000864276 0.001263770 0.004063170 0.004864328 0.003225816 0.003720905 -0.004151584 0.009498795 0.007801350 -0.005971133 -0.003087498 -0.002326568 0.005317394 -0.000506384 -0.002892276 -0.005900480 -0.003318998 -0.005790826 -0.000465776 -0.000712066 -0.005901788 0.015975021 -0.011265663 -0.010318732 -0.012969433 0.060640397 0.013313461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.262136869615 -890.262158777031 -0.000021907416 -890.262158254948 0.000000522083 -890.262159105775 -0.000000850827 -890.262159292328 -0.000000186553 -890.262159307120 -0.000000014792 -890.262159308461 -0.000000001341 -890.262159308581 -0.000000000120 -890.262159308563 0.000000000017 -890.262159308601 -0.000000000037 -890.262159309 10 8.859748609901e+02 -4.973414413408e+03 1.747449073791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206515. IVT= 180540 IEndB= 180540 NGot= 4160749568 MDV= 3807706134 LenX= 3807706134 LenY= 3807652793 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13252 0.85918 0.97132 0.87138 1.23192 1.09896 1.04318 0.41391 0.28514 0.36230 1.15921 0.83108 0.81869 0.70350 0.99150 0.94324 1.13824 0.15003 0.06926 0.34462 1.16005 0.82993 0.91096 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0.10767 -0.04548 0.17783 1.17439 0.81402 0.75255 0.54806 0.83316 0.85910 0.91962 0.14924 0.10528 0.16233 1.17441 0.81401 0.75545 0.56318 0.80558 0.87485 0.92292 0.15077 0.12678 0.17985 1.17441 0.81414 0.75455 0.52571 0.82066 0.86449 0.92094 0.13023 0.14280 0.09963 1.17442 0.81415 0.75586 0.52661 0.82260 0.86072 0.92135 0.17418 0.07127 0.10203 1.17443 0.81416 0.75751 0.53120 0.82442 0.87353 0.89966 0.20051 0.16998 -0.01787 0.51409 0.26024 0.50711 0.22003 0.50943 0.22183 0.51036 0.25577 0.50779 0.25026 0.50904 0.23106 0.50794 0.21398 0.51696 0.23847 0.51192 0.22168 0.48874 0.19853 0.51582 0.25376 0.51541 0.25266 0.51553 0.25234 0.49739 0.19990 0.49726 0.19934 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 O N N N N N 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 -0.269813 -0.149369 -0.069124 -0.139780 -0.369800 -0.564029 -0.424920 -0.489597 -0.449944 0.359285 -0.095822 0.126767 -0.430483 0.251520 0.193601 -0.317743 -0.367798 -0.247572 -0.223182 -0.227543 0.225668 0.272865 0.268743 0.233868 0.241954 0.259897 0.278075 0.244571 0.266396 0.312731 0.230417 0.231925 0.232132 0.302708 0.303396 0.00000 3.20577828e-01 -2.81747024e+00 1.23691702e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8148 -7.1613 3.1439 7.8634 -117.4189 -106.4905 -111.0917 -9.8599 6.7633 3.5954 -5.7518 5.1765 0.5753 -9.8599 6.7633 3.5954 21.8575 -48.8426 16.6803 62.0024 -180.3591 27.2691 -20.0446 -6.6159 24.4305 -5.0180 -6353.6329 -1885.3676 -491.6217 -398.1172 73.4846 -152.4535 80.6486 -96.1696 52.6316 -1144.9166 -1125.1925 -422.6684 54.6539 -40.9859 -4.1538 0 -890.2621593 3.505E-9 4.917E-5 -4.276352,3.8486077,0.4277443,-7.3306045,5.0283372,2.673085 C01 [X(C14H15N5O1)] 0.3205778 -2.8174702 1.236917 @ -0.000011340 0.000120634 -0.000056149 0.000004841 0.000007494 -0.000023620 -0.000015637 0.000026881 0.000009941 0.000064161 -0.000031016 -0.000047554 -0.000040269 -0.000050299 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0.000002884 -0.000001315 0.000000996 -0.000003572 0.000002650 -0.000089988 0.000114971 -0.000073960 -0.000081345 0.000134574 0.000009739 254.18269999999984 AuxInfo=1/0/N:20,18,19,16,17,9,7,13,8,14,10,11,15,12,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:35O1NN2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s7;s8;s3s9s10;s1s2;s10;s12;s4s5s13;s14;s14;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s13;s16;s17;s5;s18;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000047608 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H15N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.18269999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,9,7,13,8,14,10,11,15,12,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:35O1NN2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s7;s8;s3s9s10;s1s2;s10;s12;s4s5s13;s14;s14;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s13;s16;s17;s5;s18;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7388.inp" -scrdir="/scratch/" chk=000047608-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 000047608 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 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000358 0.000083 0.091056 0.026753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.044150e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1449.7283192372 230 540 230 71 71 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 35 35 35 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 0 254.18269999999984 AuxInfo=1/0/N:20,18,19,16,17,9,7,13,8,14,10,11,15,12,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:35O1NN2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s7;s8;s3s9s10;s1s2;s10;s12;s4s5s13;s14;s14;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s13;s16;s17;s5;s18;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328562 0.000000 5.795290 4.226425 0.000000 6.844983 5.089448 1.365961 0.000000 8.182159 6.206840 3.587725 2.321034 0.000000 8.709452 6.675729 4.797924 3.636050 1.398345 0.000000 2.773503 1.483154 3.740926 4.856487 6.410558 7.121572 0.000000 3.686601 1.474692 3.852834 4.350711 5.017334 5.321536 2.491873 0.000000 3.607641 2.479621 2.459794 3.733140 5.626222 6.565428 1.542266 3.014046 0.000000 4.584690 2.498601 2.452973 2.822249 3.717261 4.308147 2.848749 1.528841 2.563862 0.000000 4.562632 2.856226 1.372857 2.373892 4.114070 5.059867 2.512265 2.582437 1.516587 1.427565 0.000000 1.274087 1.397661 5.303430 6.187098 7.259912 7.658976 2.475468 2.550684 3.404417 3.657467 3.980849 0.000000 5.881839 3.800036 2.819996 2.463689 2.476245 2.910957 4.233446 2.543152 3.829439 1.402226 2.425331 4.872629 0.000000 2.415011 2.501141 6.271934 6.933034 7.589590 7.736234 3.859191 3.007267 4.722278 4.288923 4.975502 1.509635 5.222885 0.000000 6.868733 4.906146 2.370480 1.383721 1.390124 2.436339 5.036714 3.829960 4.244139 2.414120 2.728983 5.996957 1.420913 6.478926 0.000000 3.601329 3.080880 6.863202 7.363516 7.687881 7.617572 4.493784 3.139537 5.514816 4.590592 5.555957 2.569501 5.317012 1.419402 6.694498 0.000000 2.927621 3.686385 7.040943 7.676892 8.304121 8.435709 4.936559 4.185024 5.571310 5.259100 5.847151 2.508902 6.099257 1.418429 7.257555 2.448059 0.000000 4.772578 4.464663 8.046248 8.417319 8.460911 8.196688 5.897735 4.358015 6.855830 5.725551 6.791678 3.856418 6.238963 2.456925 7.616504 1.412483 2.826106 0.000000 4.289751 4.897657 8.186578 8.678732 9.007847 8.944726 6.238439 5.153373 6.894743 6.262588 7.021520 3.815150 6.903375 2.454711 8.100635 2.825216 1.410727 2.447633 0.000000 5.054452 5.215316 8.640638 9.018305 9.082418 8.834230 6.646736 5.227811 7.455026 6.466962 7.437878 4.345061 6.967936 2.838953 8.266166 2.449042 2.449370 1.414115 1.415461 0.000000 3.686051 2.111751 3.955822 4.965082 6.409964 7.079362 1.107783 2.716402 2.190648 3.046510 2.834824 3.272887 4.297633 4.511967 5.089762 4.852779 5.735142 6.251171 6.955493 7.178326 0.000000 2.303390 2.097837 4.609644 5.815084 7.468422 8.198800 1.100570 3.409171 2.191595 3.905241 3.469118 2.514097 5.302226 3.999377 6.085803 4.774714 4.952505 6.161883 6.300582 6.817341 1.801690 0.000000 3.880734 2.112309 4.522968 4.846722 5.165642 5.261179 3.408383 1.102433 3.858903 2.161509 3.347122 2.647013 2.778209 2.539147 4.132855 2.567188 3.557983 3.582487 4.336364 4.349232 3.765607 4.195948 0.000000 4.370099 2.132713 4.423659 4.809243 5.248098 5.408958 2.933042 1.111527 3.688689 2.153120 3.239393 3.234755 2.864510 3.573563 4.173166 3.292179 4.882520 4.454159 5.723196 5.548750 2.734430 3.838091 1.778767 0.000000 4.401258 3.442150 2.591024 3.931506 6.030677 7.092424 2.196721 3.975875 1.104259 3.394003 2.149522 4.366751 4.527994 5.751418 4.698936 6.518745 6.607646 7.885472 7.953304 8.519583 2.505325 2.602410 4.895506 4.490450 0.000000 3.261859 2.797401 2.926072 4.175987 6.080131 7.027990 2.170776 3.504861 1.106839 3.139242 2.162906 3.299122 4.356549 4.591236 4.731519 5.614813 5.181841 6.891336 6.536763 7.287374 3.091465 2.454351 4.119146 4.372821 1.777393 0.000000 6.325052 4.229509 3.912565 3.437223 2.732873 2.600193 4.919424 2.799976 4.754492 2.199334 3.444475 5.192095 1.094047 5.248687 2.177570 5.090233 6.115545 5.822433 6.722132 6.592582 4.928759 5.971502 2.721533 2.902270 5.515631 5.259159 0.000000 3.889752 2.871338 6.635217 7.125340 7.441541 7.371133 4.160005 2.798952 5.314190 4.311456 5.317812 2.799002 5.039039 2.183908 6.440220 1.096139 3.442910 2.174584 3.920904 3.439559 4.276378 4.533325 2.513542 2.602395 6.238266 5.625657 4.803777 0.000000 2.682435 3.917391 6.936824 7.670888 8.521078 8.798932 4.948476 4.610263 5.394095 5.482904 5.823981 2.676820 6.405347 2.168085 7.427321 3.433148 1.094833 3.920270 2.185746 3.447277 5.883215 4.836997 4.118502 5.446472 6.378558 4.808263 6.579088 4.338170 0.000000 8.860527 6.958476 3.780769 2.415811 1.026132 2.131977 7.010208 5.867128 6.062202 4.470144 4.596050 8.021513 3.364179 8.443865 2.056299 8.625767 9.119808 9.431214 9.868281 10.015559 7.014185 8.038611 6.077814 6.134296 6.325509 6.480174 3.742686 8.388698 9.254217 0.000000 5.702463 5.166968 8.665054 8.944015 8.786904 8.382757 6.565561 4.891977 7.585091 6.260271 7.427393 4.740383 6.639301 3.447460 8.038552 2.175771 3.921498 1.095605 3.441776 2.180362 6.764153 6.886045 4.157814 4.758397 8.584467 7.735328 6.086454 2.499548 5.015369 9.788880 0.000000 4.978096 5.822063 8.891000 9.371305 9.696701 9.637389 7.103538 6.110237 7.646240 7.110895 7.794278 4.682158 7.713298 3.445400 8.832546 3.920695 2.174369 3.440985 1.095487 2.180586 7.892335 7.107892 5.277029 6.749517 8.694160 7.166506 7.549110 5.016316 2.518971 10.518334 4.348251 0.000000 6.120967 6.292525 9.623269 9.923827 9.819005 9.454298 7.732726 6.221115 8.528371 7.428176 8.451786 5.440389 7.815273 3.934671 9.100343 3.442164 3.442037 2.180612 2.181830 1.095718 8.238540 7.909003 5.295485 6.485307 9.599090 8.353249 7.343067 4.344059 4.354733 10.762227 2.513302 2.513191 0.000000 9.383550 7.245153 5.406276 4.238500 2.054392 1.023729 7.640121 5.856532 7.169630 4.911069 5.677382 8.302328 3.537824 8.384074 3.102942 8.138876 9.175192 8.702731 9.662121 9.442282 7.459878 8.735610 5.866108 5.763071 7.626248 7.739801 3.147155 7.782810 9.600784 2.590744 8.780615 10.403005 10.037781 0.000000 9.090696 7.190543 5.402516 4.239150 2.054265 1.023705 7.747311 5.851294 7.154954 4.900431 5.666739 8.044104 3.532676 7.992189 3.100700 7.902109 8.541516 8.352810 8.941525 8.852871 7.813341 8.796418 5.624285 6.043343 7.746876 7.490689 3.144300 7.779673 8.887678 2.591524 8.555355 9.544297 9.396072 1.730637 0.000000 C14H15N5O 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 0 254.18269999999984 AuxInfo=1/0/N:20,18,19,16,17,9,7,13,8,14,10,11,15,12,6,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:35O1NN2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s2;s2;s7;s8;s3s9s10;s1s2;s10;s12;s4s5s13;s14;s14;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s13;s16;s17;s5;s18;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5490060 0.1877371 0.1515276 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= 11325 NPrTT= 58435 LenC2= 9866 LenP2D= 31899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.20D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -889.979337395265 -889.453589408617 0.525747986648 -889.968216330603 -0.514626921986 -890.242736890406 -0.274520559802 -890.249322699185 -0.006585808780 -890.260842000499 -0.011519301314 -890.261831255147 -0.000989254648 -890.262084984875 -0.000253729728 -890.262132244109 -0.000047259234 -890.262156830951 -0.000024586842 -890.262164951686 -0.000008120734 -890.262109246536 0.000055705150 -890.262108719398 0.000000527138 -890.262109924038 -0.000001204640 -890.262110260761 -0.000000336723 -890.262110326798 -0.000000066037 -890.262110331584 -0.000000004786 -890.262110331962 -0.000000000377 -890.262110332074 -0.000000000112 -890.262110332107 -0.000000000033 -890.262110332 20 8.859751490427e+02 -4.973414870784e+03 1.747449292172e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206895. IVT= 180920 IEndB= 180920 NGot= 4160749568 MDV= 3807705754 LenX= 3807705754 LenY= 3807652413 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036384. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 4.24D+02 8.91D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.50D+02 2.00D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 5.17D-01 6.18D-02. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.67D-04 1.58D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 4.71D-08 1.88D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 4.13D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.27D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 514 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.753 -6.843 206.571 -8.072 -13.004 134.751 371.265 -14.147 415.994 -17.115 -56.008 273.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2026.200S 2017-05-14T05:32:23.000+02:00 -18.73024 -14.05099 -14.03646 -14.03466 -14.02390 -14.01840 -10.00002 -9.97925 -9.95603 -9.93994 -9.93908 -9.93232 -9.92655 -9.92191 -9.92022 -9.91845 -9.91807 -9.91580 -9.91450 -9.90140 -0.94482 -0.93749 -0.91025 -0.86340 -0.78737 -0.78082 -0.75783 -0.72169 -0.69912 -0.68547 -0.68057 -0.65619 -0.60546 -0.58299 -0.57197 -0.55719 -0.54524 -0.51523 -0.49914 -0.48909 -0.48570 -0.47700 -0.45001 -0.44268 -0.42890 -0.41941 -0.41813 -0.41132 -0.39531 -0.38906 -0.38233 -0.37928 -0.37116 -0.35934 -0.35212 -0.34062 -0.33651 -0.32193 -0.31938 -0.31295 -0.30658 -0.28647 -0.25851 -0.25360 -0.23806 -0.23693 -0.22671 -0.21096 -0.19936 -0.19288 -0.17778 -0.07875 -0.06912 -0.04779 -0.03612 -0.00242 0.03901 0.06616 0.07027 0.07695 0.08206 0.09073 0.09261 0.10815 0.11060 0.11882 0.12332 0.12655 0.13270 0.13824 0.14076 0.14812 0.14954 0.15632 0.16389 0.18233 0.18332 0.19112 0.19994 0.20117 0.20455 0.21064 0.21351 0.22242 0.23245 0.24714 0.25343 0.25588 0.26581 0.26950 0.27519 0.28147 0.28283 0.29399 0.29707 0.31031 0.32347 0.32832 0.33059 0.33770 0.34527 0.34771 0.35680 0.36296 0.36805 0.37166 0.37335 0.37589 0.38166 0.39077 0.39713 0.40385 0.40643 0.41115 0.41787 0.43453 0.44031 0.44463 0.45539 0.46397 0.46836 0.47895 0.48259 0.49637 0.50251 0.51022 0.52301 0.53084 0.53482 0.54320 0.55087 0.55875 0.56417 0.57279 0.58607 0.59979 0.61569 0.61880 0.62823 0.63318 0.66301 0.66642 0.68292 0.69430 0.70185 0.70369 0.72447 0.74346 0.76572 0.79081 0.79807 0.83917 0.85855 0.87319 0.88976 0.89114 0.90147 0.90799 0.91174 0.92155 0.92413 0.95415 0.96624 0.97136 0.98811 1.01183 1.03268 1.04202 1.07503 1.08008 1.09204 1.11110 1.11766 1.14498 1.16524 1.16815 1.18187 1.22780 1.24338 1.27484 1.31712 1.33025 1.34103 1.39361 1.43251 1.46859 1.48769 1.50383 1.53367 1.70884 22.28360 22.34431 22.49871 22.51938 22.54728 22.56796 22.57964 22.61248 22.63872 22.64867 22.67041 22.69191 22.74978 22.76657 31.38706 31.45268 31.50386 31.50840 31.57418 41.57015 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 O N N N N N 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 -0.269868 -0.149414 -0.069159 -0.139799 -0.369822 -0.564008 -0.424893 -0.489583 -0.450176 0.359041 -0.095499 0.126863 -0.430339 0.251541 0.193647 -0.317699 -0.367779 -0.247589 -0.223204 -0.227550 0.225664 0.272860 0.268724 0.233884 0.241983 0.259921 0.278032 0.244585 0.266363 0.312734 0.230399 0.231931 0.232129 0.302698 0.303383 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N N N C C C C C C C C C C C C C C -0.269868 -0.149414 -0.069159 -0.139799 -0.057087 0.042073 0.073631 0.013024 0.051727 0.359041 -0.095499 0.126863 -0.152307 0.251541 0.193647 -0.073114 -0.101416 -0.017189 0.008727 0.004579 0.00000 4.71168403e-01 2.89410755e+00 -9.86182959e-01 2.25753012e+02 -6.84331385e+00 2.06571368e+02 -8.07191828e+00 -1.30042612e+01 1.34751179e+02 -10.1261 -5.8731 -2.9821 0.0004 0.0006 0.0007 24.6973 38.4310 48.2403 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6480 38.3161 48.2268 64.1918 92.2351 112.1031 136.1623 151.2065 179.5729 194.2402 244.3375 298.4751 317.3191 338.7064 353.1005 364.1586 376.2300 402.2215 406.1091 425.6407 442.5443 510.7028 521.5515 539.9722 590.9776 608.3726 611.4944 613.1808 625.1963 649.3135 693.7438 706.9287 715.6200 725.0004 743.9466 765.4436 788.9757 859.0002 864.3213 899.3932 927.2114 934.4296 937.8803 979.1305 981.8851 989.7648 999.2374 1000.9328 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