Gaussian 09 GINC-KIMIK2026 CBGUSER 000270513 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.1968999999998 0 1 AuxInfo=1/0/N:23,21,22,19,20,16,15,13,14,11,12,7,10,17,8,6,9,18,5,2,3,4,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:40OO1OO1NC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s2s5s7;s7;s6;s6;s8s11;s8s12;s8;s15;s16;s3s4s10;s17;s17;s19;s20;s21s22;s7;s7;s10;s10;s11;s12;s13;s14;s15;s16;s19;s20;s1;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12375.inp" -scrdir="/scratch/" chk=000270513.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000270513 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 5 5 6 6 7 7 7 7 8 8 8 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 5 36 9 18 40 18 6 9 11 12 9 10 24 25 13 14 15 18 26 27 13 28 14 29 30 31 16 32 17 33 19 20 21 34 22 35 23 37 23 38 39 1.4186 1.0156 1.2109 1.3767 0.9951 1.208 1.4498 1.4512 1.4058 1.4056 1.5087 1.5258 1.115 1.1181 1.4053 1.4067 1.4703 1.498 1.1203 1.114 1.3945 1.094 1.3932 1.0905 1.0906 1.09 1.3408 1.0938 1.4718 1.0938 1.4047 1.4063 1.3974 1.0885 1.3962 1.0886 1.398 1.0889 1.3993 1.0889 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 18 1 1 6 5 5 11 9 9 9 10 10 24 13 13 14 2 2 5 7 7 7 18 18 26 6 6 13 6 6 14 8 8 11 8 8 12 8 8 16 15 15 17 16 16 19 3 3 4 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 36 40 6 9 9 11 12 12 10 24 25 24 25 25 14 15 15 5 7 7 18 26 27 26 27 27 13 28 28 14 29 29 11 30 30 12 31 31 16 32 32 17 33 33 19 20 20 4 10 10 21 34 34 22 35 35 23 37 37 23 38 38 22 39 39 103.3442 112.7862 111.2376 110.2468 121.6615 118.4277 120.805 120.6494 111.0281 110.2829 109.6311 111.0995 110.5883 103.9924 119.2798 121.2657 119.453 118.8454 125.4552 115.3452 111.0213 110.6813 111.3054 109.2721 110.5606 103.7619 119.229 120.4609 120.3063 119.4527 120.0994 120.4467 120.7912 119.8552 119.3518 120.5941 119.8565 119.5459 123.6143 114.9862 121.3914 123.5312 121.5303 114.93 121.138 119.3683 119.4909 119.8776 109.5662 130.5542 120.0998 119.9468 119.9511 120.0975 119.9507 119.9503 120.2375 119.8034 119.9591 120.2318 119.8538 119.9144 119.8405 120.1084 120.051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 36 36 40 40 1 1 9 9 1 1 6 6 5 5 12 12 5 5 11 11 10 10 24 24 25 25 9 9 9 24 24 24 25 25 25 14 14 15 15 13 13 15 15 13 13 14 14 7 7 26 26 27 27 6 6 28 28 6 6 29 29 8 8 32 32 15 15 33 33 16 16 20 20 16 16 19 19 17 17 34 34 17 17 35 35 19 19 37 37 20 20 38 38 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 18 18 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 9 4 10 11 12 11 12 2 7 2 7 13 28 13 28 14 29 14 29 2 5 2 5 2 5 18 26 27 18 26 27 18 26 27 11 30 11 30 12 31 12 31 16 32 16 32 3 4 3 4 3 4 8 30 8 30 8 31 8 31 17 33 17 33 19 20 19 20 21 34 21 34 22 35 22 35 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 39 -99.8285 122.1341 -0.7457 178.7875 178.0067 1.9286 -49.472 134.4499 168.5079 -17.9513 35.5803 -150.879 -175.9318 4.7638 0.1526 -179.1518 175.3803 -5.0161 -0.6105 178.9931 -9.9212 177.0269 -133.5109 53.4372 112.566 -60.4859 160.386 38.8516 -75.9923 -76.4928 161.9728 47.1289 38.4551 -83.0793 162.0768 -0.0557 -179.5586 179.502 -0.0009 -0.4103 -179.7295 -179.9761 0.7047 41.1501 -139.8707 -139.2929 39.6863 162.8166 -17.7161 -74.8274 104.6399 38.7699 -141.7628 0.1814 179.6867 179.4869 -1.0078 0.7385 -179.9402 -178.8637 0.4576 179.7451 0.8568 0.8291 -178.0592 42.6021 -138.0037 -138.4428 40.9513 179.6284 0.1873 0.235 -179.2061 -179.9147 0.5268 -0.5105 179.9311 0.1274 -179.843 179.5685 -0.402 0.425 -179.6539 179.9834 -0.0955 -0.2162 179.8817 179.7542 -0.1479 -0.0605 179.8416 -179.9816 -0.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 10889 LenP2D= 34177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.36D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00291 0.00600 0.00792 0.00864 0.00991 0.01072 0.01147 0.01199 0.01744 0.01758 0.01825 0.01873 0.01999 0.02023 0.02040 0.02052 0.02061 0.02071 0.02076 0.02087 0.02099 0.02101 0.02107 0.02113 0.02117 0.02120 0.02122 0.02132 0.02148 0.02774 0.03496 0.03840 0.04401 0.04590 0.05394 0.05400 0.09173 0.09447 0.12734 0.13124 0.15754 0.15809 0.15993 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16010 0.16043 0.16141 0.18807 0.21512 0.21834 0.21921 0.21998 0.22001 0.22023 0.22293 0.22897 0.23232 0.23851 0.24208 0.24739 0.24867 0.25003 0.25119 0.25491 0.26006 0.26818 0.29845 0.31213 0.31500 0.31704 0.32046 0.32181 0.32586 0.34269 0.34379 0.34544 0.34618 0.34764 0.34832 0.34898 0.34942 0.34964 0.35026 0.35083 0.35314 0.35661 0.36828 0.38086 0.40916 0.41425 0.41498 0.41663 0.43459 0.44454 0.44833 0.45118 0.45297 0.45504 0.45619 0.45914 0.46425 0.48041 0.48539 0.50160 0.54418 0.58005 0.90173 1.00190 RFO step: Lambda=-5.13365967D-08. 1 2 3 0.00132425 0.00000198 0.00000000 0.00000127 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.74942 1.88876 2.39447 2.64795 1.88216 2.36669 2.71286 2.65897 2.69375 2.68273 2.88932 2.90596 2.08447 2.09456 2.69475 2.69089 2.77581 2.85963 2.09441 2.08445 2.65331 2.06022 2.65674 2.06405 2.06972 2.07299 2.59148 2.07767 2.78048 2.07786 2.69710 2.69444 2.66106 2.07047 2.66498 2.07381 2.67765 2.07120 2.67184 2.07067 2.07023 1.83772 1.90507 2.00620 2.01031 2.25362 2.12157 2.07814 2.08326 1.93416 1.92070 1.91226 1.94867 1.90407 1.84150 2.04112 2.16319 2.07887 2.11231 2.15126 2.01926 1.95302 1.91224 1.95779 1.89071 1.90696 1.83857 2.08857 2.08703 2.10743 2.09236 2.09010 2.10041 2.13153 2.09393 2.05773 2.12951 2.07892 2.07473 2.21317 2.00084 2.06918 2.21451 2.06880 1.99988 2.15655 2.07095 2.05569 2.12548 1.94101 2.21642 2.11017 2.09442 2.07860 2.11788 2.07660 2.08870 2.10353 2.08895 2.09071 2.09598 2.09183 2.09538 2.08313 2.09919 2.10086 -1.49608 1.80239 -0.02190 3.09644 3.00546 -0.11382 -0.31941 2.84450 3.06923 -0.09981 0.11126 -3.05777 -3.11559 0.04421 0.00362 -3.11976 3.11389 -0.05492 -0.00589 3.10849 -0.16774 3.00197 -2.33164 0.83807 1.93427 -1.17921 2.71132 0.61397 -1.42140 -1.42404 2.76179 0.72643 0.60446 -1.49290 2.75492 -0.00614 3.13595 3.13878 -0.00231 0.00380 -3.13019 -3.14095 0.00824 -0.00423 3.13701 3.14076 -0.00118 2.83172 -0.33462 -1.34157 1.77527 0.65279 -2.51356 0.00251 -3.13957 3.12568 -0.01640 0.00212 3.13612 -3.11210 0.02191 3.14007 -0.00107 -0.00116 3.14088 -0.00556 3.13671 3.13560 -0.00532 -3.14106 -0.00072 -0.00014 3.14020 3.14122 0.00004 0.00026 -3.14091 -0.00007 3.14111 -3.14042 0.00076 -0.00018 -3.14152 3.14099 -0.00035 0.00015 3.14139 -3.14103 0.00021 -0.00003 -3.14127 3.14131 0.00006 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00003 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00008 0.00008 0.00004 -0.00001 0.00002 0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00005 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 0.00008 -0.00009 0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00005 0.00008 -0.00010 0.00006 -0.00001 0.00008 -0.00007 0.00008 -0.00004 -0.00005 0.00007 -0.00010 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 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0.00014 -0.00059 -0.00060 0.00005 0.00000 0.00004 -0.00001 -0.00008 -0.00005 -0.00007 -0.00004 -0.00028 -0.00027 -0.00040 -0.00039 -0.00041 -0.00040 -0.00156 -0.00153 -0.00146 -0.00147 -0.00145 -0.00138 -0.00145 -0.00142 -0.00135 0.00006 0.00025 0.00000 0.00018 -0.00009 0.00006 -0.00003 0.00012 0.00081 0.00048 0.00074 0.00042 0.00014 0.00005 0.00004 -0.00005 0.00003 -0.00007 -0.00004 -0.00022 0.00001 -0.00017 0.00010 -0.00005 0.00007 -0.00008 -0.00010 0.00025 0.00024 0.00059 0.00066 0.00052 0.00032 0.00018 -0.00001 0.00018 0.00013 0.00032 -0.00001 0.00003 -0.00014 -0.00010 -0.00004 0.00007 -0.00023 -0.00012 0.00006 0.00004 0.00002 0.00000 -0.00004 0.00003 -0.00015 -0.00008 0.00003 -0.00004 0.00005 -0.00002 -0.00004 0.00000 -0.00001 -0.00006 -0.00005 -0.00005 -0.00001 -0.00009 0.00006 0.00002 0.00007 0.00006 -0.00004 0.00005 0.00000 0.00003 -0.00001 0.00001 0.00006 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00002 -0.00002 0.00004 -0.00001 0.00006 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 0.00006 0.00020 -0.00010 0.00011 0.00006 0.00005 -0.00004 -0.00001 0.00007 0.00001 -0.00012 0.00013 -0.00020 0.00010 -0.00003 0.00015 -0.00012 0.00006 -0.00002 -0.00004 0.00016 -0.00022 0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00005 0.00001 0.00002 -0.00003 0.00005 -0.00006 0.00001 0.00010 -0.00018 0.00008 0.00014 0.00003 -0.00017 0.00014 -0.00009 -0.00006 0.00015 -0.00008 -0.00007 0.00003 0.00005 -0.00008 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00006 -0.00104 -0.00143 -0.00002 -0.00013 0.00038 0.00028 0.00084 0.00073 0.00021 0.00010 -0.00023 -0.00034 0.00001 -0.00004 0.00012 0.00007 0.00003 -0.00002 -0.00008 -0.00013 -0.00108 -0.00097 -0.00130 -0.00119 -0.00136 -0.00125 -0.00268 -0.00267 -0.00254 -0.00253 -0.00251 -0.00238 -0.00245 -0.00243 -0.00230 -0.00002 0.00009 -0.00001 0.00009 0.00006 0.00017 0.00006 0.00017 0.00031 0.00011 0.00031 0.00011 0.00004 -0.00007 -0.00012 -0.00024 -0.00012 -0.00024 -0.00007 -0.00017 -0.00002 -0.00013 -0.00001 -0.00012 0.00004 -0.00007 -0.00023 -0.00006 -0.00002 0.00015 -0.00014 -0.00018 -0.00031 -0.00035 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00005 -0.00002 0.00000 0.00003 0.00001 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00005 -0.00002 -0.00001 -0.00004 0.00002 -0.00001 2.74938 1.88876 2.39446 2.64789 1.88211 2.36664 2.71285 2.65888 2.69381 2.68275 2.88939 2.90602 2.08443 2.09461 2.69476 2.69092 2.77580 2.85964 2.09446 2.08446 2.65333 2.06021 2.65674 2.06403 2.06973 2.07300 2.59144 2.07769 2.78046 2.07789 2.69708 2.69450 2.66106 2.07049 2.66499 2.07382 2.67767 2.07121 2.67186 2.07067 2.07023 1.83779 1.90527 2.00610 2.01042 2.25368 2.12163 2.07810 2.08325 1.93423 1.92071 1.91214 1.94880 1.90387 1.84160 2.04109 2.16334 2.07875 2.11237 2.15125 2.01922 1.95318 1.91201 1.95783 1.89074 1.90696 1.83856 2.08858 2.08700 2.10746 2.09233 2.09007 2.10046 2.13153 2.09395 2.05770 2.12956 2.07886 2.07474 2.21327 2.00066 2.06926 2.21465 2.06883 1.99971 2.15669 2.07086 2.05563 2.12563 1.94094 2.21635 2.11020 2.09447 2.07852 2.11792 2.07658 2.08868 2.10355 2.08897 2.09067 2.09597 2.09181 2.09540 2.08310 2.09916 2.10092 -1.49712 1.80096 -0.02192 3.09631 3.00584 -0.11354 -0.31856 2.84524 3.06943 -0.09970 0.11103 -3.05811 -3.11558 0.04418 0.00374 -3.11969 3.11392 -0.05494 -0.00596 3.10837 -0.16882 3.00100 -2.33294 0.83688 1.93291 -1.18046 2.70864 0.61130 -1.42393 -1.42656 2.75928 0.72405 0.60201 -1.49534 2.75261 -0.00616 3.13604 3.13877 -0.00222 0.00386 -3.13002 -3.14089 0.00841 -0.00392 3.13712 3.14107 -0.00107 2.83176 -0.33469 -1.34170 1.77503 0.65266 -2.51379 0.00244 -3.13974 3.12566 -0.01653 0.00210 3.13600 -3.11206 0.02183 3.13984 -0.00113 -0.00118 3.14103 -0.00570 3.13653 3.13529 -0.00567 -3.14107 -0.00074 -0.00011 3.14022 3.14121 0.00006 0.00022 -3.14093 -0.00007 3.14115 -3.14041 0.00081 -0.00015 -3.14151 3.14100 -0.00036 0.00014 3.14141 -3.14108 0.00020 -0.00003 -3.14131 3.14133 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.007504 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.287557e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 5 5 6 6 7 7 7 7 8 8 8 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 5 36 9 18 40 18 6 9 11 12 9 10 24 25 13 14 15 18 26 27 13 28 14 29 30 31 16 32 17 33 19 20 21 34 22 35 23 37 23 38 39 1.4549 0.9995 1.2671 1.4012 0.996 1.2524 1.4356 1.4071 1.4255 1.4196 1.529 1.5378 1.1031 1.1084 1.426 1.424 1.4689 1.5133 1.1083 1.103 1.4041 1.0902 1.4059 1.0922 1.0953 1.097 1.3714 1.0995 1.4714 1.0996 1.4272 1.4258 1.4082 1.0956 1.4102 1.0974 1.4169 1.096 1.4139 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 18 1 1 6 5 5 11 9 9 9 10 10 24 13 13 14 2 2 5 7 7 7 18 18 26 6 6 13 6 6 14 8 8 11 8 8 12 8 8 16 15 15 17 16 16 19 3 3 4 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 36 40 6 9 9 11 12 12 10 24 25 24 25 25 14 15 15 5 7 7 18 26 27 26 27 27 13 28 28 14 29 29 11 30 30 12 31 31 16 32 32 17 33 33 19 20 20 4 10 10 21 34 34 22 35 35 23 37 37 23 38 38 22 39 39 105.2938 109.1526 114.947 115.1822 129.1227 121.5572 119.0687 119.3619 110.8192 110.0482 109.5647 111.6506 109.0954 105.5103 116.9475 123.9419 119.1103 121.0265 123.2583 115.6952 111.8999 109.5631 112.1729 108.3299 109.2608 105.3421 119.6665 119.5782 120.747 119.8832 119.7538 120.3445 122.1275 119.9733 117.8992 122.0121 119.1131 118.8734 126.8051 114.6399 118.555 126.882 118.5335 114.5845 123.561 118.6567 117.7823 121.781 111.2119 126.9917 120.9036 120.0013 119.095 121.3458 118.9807 119.6735 120.5233 119.6879 119.7888 120.0907 119.8528 120.0565 119.3543 120.275 120.3707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 36 36 40 40 1 1 9 9 1 1 6 6 5 5 12 12 5 5 11 11 10 10 24 24 25 25 9 9 9 24 24 24 25 25 25 14 14 15 15 13 13 15 15 13 13 14 14 7 7 26 26 27 27 6 6 28 28 6 6 29 29 8 8 32 32 15 15 33 33 16 16 20 20 16 16 19 19 17 17 34 34 17 17 35 35 19 19 37 37 20 20 38 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 18 18 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 9 4 10 11 12 11 12 2 7 2 7 13 28 13 28 14 29 14 29 2 5 2 5 2 5 18 26 27 18 26 27 18 26 27 11 30 11 30 12 31 12 31 16 32 16 32 3 4 3 4 3 4 8 30 8 30 8 31 8 31 17 33 17 33 19 20 19 20 21 34 21 34 22 35 22 35 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 -85.7188 103.2696 -1.2548 177.4127 172.2 -6.5215 -18.3006 162.9779 175.8537 -5.7184 6.3747 -175.1974 -178.5102 2.5332 0.2077 -178.749 178.4127 -3.1464 -0.3373 178.1036 -9.6107 172.0004 -133.5933 48.0178 110.8254 -67.5636 155.3474 35.1776 -81.4401 -81.5913 158.2389 41.6211 34.6328 -85.537 157.8452 -0.3519 179.6766 179.839 -0.1325 0.218 -179.3464 -179.9633 0.4723 -0.2425 179.7376 179.9522 -0.0677 162.2458 -19.1724 -76.8665 101.7153 37.402 -144.0162 0.1441 -179.8839 179.0883 -0.9397 0.1212 179.6867 -178.3103 1.2552 179.9128 -0.0614 -0.0666 179.9592 -0.3184 179.7203 179.6568 -0.3045 -179.9695 -0.0413 -0.0079 179.9203 179.9786 0.0025 0.015 -179.9611 -0.0038 179.9726 -179.9326 0.0438 -0.0105 -179.9958 179.9655 -0.0198 0.0086 179.9886 -179.9678 0.0123 -0.0015 -179.9816 179.9837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 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0.86206 0.83800 0.07455 0.21611 0.21224 1.17436 0.81403 0.75291 0.53749 0.93174 0.86490 0.83120 0.09405 0.19696 0.20475 1.17439 0.81411 0.75560 0.51030 0.92981 0.86336 0.82782 0.03729 0.15032 0.17594 1.17439 0.81412 0.75567 0.51205 0.92624 0.86544 0.82943 0.00376 0.16311 0.18919 1.17439 0.81414 0.75572 0.51566 0.94358 0.85519 0.82257 0.14998 0.08374 0.12853 0.50011 0.22565 0.49743 0.23442 0.49457 0.22276 0.50153 0.23316 0.50762 0.20802 0.51273 0.21448 0.51792 0.22952 0.51851 0.23634 0.51688 0.23905 0.51655 0.23788 0.51954 0.22980 0.51957 0.23629 0.47058 0.15463 0.51959 0.25129 0.51961 0.25079 0.51957 0.24787 0.47173 0.15200 0.0415 1.6422 0.5959 1.7474 -118.7097 -125.3789 -134.1271 -1.5082 3.1922 -3.7060 7.3622 0.6930 -8.0552 -1.5082 3.1922 -3.7060 -14.7856 42.7399 25.7490 -2.6587 -76.7722 44.5783 9.6881 -0.7293 14.2808 15.8642 -17519.5056 -1096.0299 -456.3273 -939.8168 377.3879 179.7458 5.7500 73.8671 22.3152 -3406.1649 -3429.1068 -253.7095 -217.8258 -39.8883 8.3594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,21,22,19,20,16,15,13,14,11,12,7,10,17,8,6,9,18,5,2,3,4,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:40OO1OO1NC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s2s5s7;s7;s6;s6;s8s11;s8s12;s8;s15;s16;s3s4s10;s17;s17;s19;s20;s21s22;s7;s7;s10;s10;s11;s12;s13;s14;s15;s16;s19;s20;s1;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.597596 0.000000 6.367036 5.081460 0.000000 5.111463 4.869482 2.319585 0.000000 1.454929 2.328800 6.173145 5.233747 0.000000 2.437135 2.968654 7.479765 6.633106 1.435582 0.000000 2.693121 2.463373 3.744346 2.899655 2.486596 3.879731 0.000000 5.072023 5.318096 10.217395 9.463893 4.303216 2.868131 6.725651 0.000000 2.416362 1.267098 4.923570 4.286102 1.407069 2.567073 1.528964 5.321092 0.000000 4.209621 2.803690 2.405782 2.477722 3.807307 5.079740 1.537770 7.815283 2.524637 0.000000 3.768848 2.885913 7.884521 7.272831 2.496958 1.425469 4.598514 2.476785 3.093657 5.512268 0.000000 2.743969 4.352346 8.595143 7.605628 2.461024 1.419639 4.897999 2.475195 3.794818 6.227757 2.455978 0.000000 4.875959 4.224802 9.266994 8.669412 3.770354 2.446349 5.988632 1.426002 4.489988 6.901323 1.404071 2.816554 0.000000 4.146240 5.326412 9.874442 8.949220 3.749252 2.445544 6.221313 1.423957 4.996006 7.481375 2.819146 1.405884 2.429306 0.000000 6.484326 6.699504 11.655674 10.925722 5.770702 4.336149 8.192605 1.468895 6.776511 9.258098 3.841094 3.800564 2.555433 2.494083 0.000000 7.595288 7.277122 12.337515 11.737700 6.717750 5.298328 9.043694 2.540053 7.561479 9.976039 4.490224 5.007217 3.087851 3.792755 1.371354 0.000000 8.988440 8.736372 13.800852 13.205241 8.166122 6.739048 10.509794 3.919356 9.030884 11.442744 5.961530 6.336979 4.558799 5.033682 2.543134 1.471367 0.000000 5.104552 4.209742 1.401232 1.252399 4.987476 6.346217 2.527956 9.145781 3.828893 1.513251 6.862007 7.421986 8.263927 8.731589 10.602323 11.350570 12.821471 0.000000 9.491193 9.701182 14.706018 14.003993 8.851153 7.418063 11.276187 4.553298 9.851758 12.316607 6.862559 6.761534 5.497642 5.371032 3.084815 2.554172 1.427242 13.676715 0.000000 10.059436 9.383745 14.459341 13.985005 9.110695 7.716750 11.348493 5.027999 9.835535 12.158030 6.753429 7.498721 5.368976 6.270391 3.792504 2.492005 1.425834 13.547421 2.442767 0.000000 10.891895 11.065996 16.088344 15.404055 10.258634 8.825130 12.679853 5.959048 11.248329 13.704339 8.240580 8.159134 6.861683 6.763258 4.490169 3.835442 2.466661 15.071114 1.408172 2.815574 0.000000 11.393677 10.791915 15.865956 15.389644 10.486657 9.081082 12.747240 6.333182 11.237275 13.564934 8.153459 8.783249 6.762867 7.501145 5.007327 3.799517 2.472616 14.956738 2.825307 1.410248 2.443555 0.000000 11.778764 11.570596 16.640875 16.062027 11.012866 9.581342 13.369010 6.733367 11.890597 14.292181 8.819687 9.081144 7.415988 7.720353 5.296116 4.331237 2.860852 15.677910 2.453057 2.446883 1.416949 1.413879 0.000000 2.424250 3.237423 4.100054 3.283453 2.694428 4.071158 1.103055 6.899363 2.170433 2.198434 5.018620 4.839577 6.347234 6.210713 8.354832 9.312601 10.756941 2.982841 11.416006 11.686062 12.821090 13.065184 13.595965 0.000000 2.781572 3.120005 3.973737 2.470911 2.826444 4.219573 1.108394 7.050626 2.168242 2.169902 4.989741 5.159740 6.360440 6.495003 8.511483 9.386917 10.846073 2.592982 11.586292 11.702501 12.989153 13.095928 13.698037 1.760441 0.000000 4.698178 2.386805 2.792832 3.061870 3.982650 5.088849 2.175883 7.662424 2.589793 1.108313 5.239327 6.376961 6.597030 7.524844 9.066945 9.653571 11.111466 2.138498 12.082685 11.718180 13.449152 13.125563 13.939892 3.081182 2.679011 0.000000 4.624029 3.132917 2.512671 3.269736 4.215920 5.394468 2.204941 8.034916 2.981392 1.103044 5.804789 6.492044 7.143266 7.708811 9.449553 10.155921 11.604069 2.146592 12.468746 12.311691 13.844517 13.706161 14.428075 2.470471 3.080456 1.758401 0.000000 4.157249 2.191686 7.257161 6.826851 2.729246 2.180542 4.309104 3.463577 2.800859 4.968072 1.090223 3.442309 2.173750 3.909255 4.726498 5.166692 6.617818 6.325447 7.645980 7.236353 8.988921 8.646555 9.442082 4.918927 4.738984 4.514321 5.281733 0.000000 2.348809 4.859159 8.570154 7.447271 2.677459 2.178858 4.863180 3.461134 4.053030 6.292052 3.446221 1.092247 3.908510 2.172798 4.666482 5.946344 7.206193 7.364346 7.482187 8.433043 8.853388 9.673721 9.867768 4.594814 5.058237 6.618864 6.547682 4.345402 0.000000 5.852401 4.635296 9.713790 9.261667 4.640879 3.427000 6.670744 2.189434 5.145524 7.416818 2.147120 3.911558 1.095250 3.431685 2.806349 2.815796 4.213723 8.792587 5.364044 4.762201 6.644144 6.172390 6.996896 7.132852 7.060566 6.969196 7.642731 2.474176 5.003452 0.000000 4.751627 6.357517 10.742836 9.738973 4.620135 3.433300 7.052741 2.179678 5.931464 8.373634 3.916067 2.160850 3.427982 1.096977 2.691985 4.063257 5.076102 9.579066 5.113433 6.426037 6.445242 7.532787 7.548385 6.925665 7.288717 8.496350 8.579647 5.006122 2.487540 4.347892 0.000000 6.775233 7.473873 12.308062 11.479962 6.274351 4.872502 8.742357 2.170964 7.404516 9.902668 4.647748 4.036483 3.489995 2.631426 1.099458 2.128576 2.787977 11.214695 2.778787 4.191130 4.148732 5.205812 5.196053 8.793423 9.030186 9.808137 10.084149 5.617950 4.706361 3.879432 2.357394 0.000000 7.594978 6.770170 11.850368 11.366787 6.550969 5.194992 8.736724 2.784528 7.219662 9.540599 4.143679 5.203701 2.782391 4.187769 2.128422 1.099555 2.172580 10.923620 3.489865 2.624660 4.639221 4.033806 4.865424 9.113504 9.103051 9.113373 9.726270 4.618263 6.232164 2.147461 4.696406 3.098101 0.000000 8.903707 9.492671 14.399963 13.605936 8.407425 6.996058 10.869613 4.204385 9.507025 11.996733 6.643364 6.167669 5.358761 4.761898 2.808851 2.802242 2.191180 13.328157 1.095645 3.442881 2.164219 3.920822 3.438366 10.924952 11.158036 11.855519 12.151531 7.532134 6.775865 5.446561 4.325033 2.139886 3.876012 0.000000 9.936428 8.886817 13.929270 13.552721 8.869685 7.531886 10.984531 5.060634 9.458411 11.686366 6.421799 7.518490 5.101620 6.413727 4.054833 2.683665 2.180272 13.072239 3.437958 1.097413 3.912985 2.173807 3.439041 11.404586 11.353815 11.165715 11.844424 6.753021 8.521475 4.315571 6.746818 4.692006 2.343012 4.353342 0.000000 0.999490 4.056636 6.701205 5.152745 1.970516 2.799579 3.107876 5.266516 2.912757 4.637172 4.062289 3.016209 5.111411 4.337696 6.640201 7.751031 9.122573 5.356532 9.601906 10.197813 10.991107 11.518517 11.886274 3.017805 2.829086 5.058651 5.229239 4.458214 2.615321 6.075944 4.894316 6.904031 7.768932 9.005591 10.088788 0.000000 11.386828 11.836105 16.805633 16.054387 10.869123 9.448244 13.321609 6.614688 11.931526 14.408623 8.991261 8.651359 7.645336 7.245531 5.165183 4.721676 3.455779 15.758782 2.170956 3.911603 1.096031 3.437231 2.179936 13.395464 13.613153 14.215296 14.543330 9.804360 9.244211 7.534398 6.774416 4.619702 5.611966 2.483783 5.009015 11.471070 0.000000 12.224207 11.371877 16.419903 16.024442 11.244540 9.865387 13.430313 7.202221 11.907838 14.166758 8.843935 9.672996 7.482352 8.434962 5.947295 4.665957 3.460716 15.558407 3.921046 2.174367 3.439266 1.095751 2.179823 13.803492 13.788702 13.661412 14.303108 9.235398 10.601669 6.778485 8.536241 6.236177 4.702613 5.016572 2.498967 12.352415 4.346367 0.000000 12.854923 12.659395 17.730444 17.156377 12.104492 10.672102 14.463996 7.819571 12.985823 15.384604 9.914683 10.148377 8.510862 8.777583 6.375024 5.426689 3.956367 16.772271 3.445019 3.441442 2.184740 2.182995 1.095519 14.685077 14.790953 15.026616 15.513197 10.529200 10.912798 8.077547 8.558293 6.219539 5.938940 4.339498 4.345554 12.955185 2.513774 2.516578 0.000000 7.021808 5.964423 0.995996 2.390915 6.941208 8.285977 4.474264 11.059809 5.742698 3.271894 8.734126 9.369867 10.126627 10.676045 12.507595 13.208330 14.675709 1.967543 15.570255 15.343150 16.957620 16.752079 17.522346 4.787539 4.514389 3.652474 3.473769 8.116777 9.291046 10.585885 11.523361 13.143346 12.727987 15.247780 14.813447 7.268011 17.665804 17.308079 18.613815 0.000000 1.0910913 0.0598287 0.0571546 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 10730 LenP2D= 33690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.32D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 40 MxSgA2= 40. 1 Closed 1 0 1 -1049.89490944796 -1049.78606346088 0.108845987078 -1050.21436988129 -0.428306420407 -1050.22189041642 -0.007520535130 -1050.32753115970 -0.105640743281 -1050.36345740355 -0.035926243848 -1050.36402040120 -0.000562997647 -1050.36456935371 -0.000548952510 -1050.36459360736 -0.000024253655 -1050.36465587139 -0.000062264025 -1050.36465336948 0.000002501902 -1050.36465646243 -0.000003092945 -1050.36465647681 -0.000000014384 -1050.36465650975 -0.000000032936 -1050.36465651732 -0.000000007576 -1050.36465651751 -0.000000000183 -1050.36465651757 -0.000000000066 -1050.36465651759 -0.000000000020 -1050.36465652 18 1.046352706040e+03 -5.754413527682e+03 2.006517438137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63268435e-02 6.46087346e-01 2.34427383e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013710364 0.042397736 -0.001435857 -0.017103434 -0.065372277 -0.026085071 0.007613345 -0.028594385 0.009224148 0.023725535 0.064165386 -0.017893510 -0.004854765 -0.022887420 0.010151442 0.010837611 -0.002162313 -0.010526666 0.005991996 0.011634342 0.007599210 -0.013054348 0.001918950 0.000862899 0.007240346 0.060012555 0.010930604 -0.012223436 -0.007908178 -0.003671797 0.002850421 -0.008969784 -0.009196030 0.008063946 0.007408936 0.005251410 -0.000042735 -0.007160684 -0.001500331 -0.001557766 0.004000581 0.000423059 0.017337193 0.015373622 -0.002331568 -0.017596173 -0.015101544 -0.001714902 0.012251099 -0.001632488 -0.001216100 -0.017547700 -0.046309929 0.013466152 -0.000893499 0.007058197 -0.002553986 0.000382149 -0.005976359 0.000951733 -0.004795841 0.008118572 -0.005079423 -0.003957411 -0.007714408 0.006617826 -0.010851553 -0.000856341 0.001138699 -0.000638229 -0.002932766 -0.006070415 -0.002715927 -0.004958735 0.002577764 0.002702729 0.005383129 0.004633558 0.004627239 0.004179241 -0.003980118 -0.001087555 0.003150914 0.001093032 0.001155198 0.000364537 0.000265780 -0.002066417 -0.001126269 -0.002292599 -0.002343227 0.002018040 0.002444084 -0.005450695 0.000982030 0.003807108 0.005754075 -0.001253752 0.002949649 0.002882946 0.002429019 -0.003350381 0.003674672 -0.003024120 0.002325845 0.000616362 -0.009545685 0.013533627 -0.002951450 0.002877513 -0.002694009 -0.002166396 -0.003254736 0.002892368 -0.005330025 -0.000466883 0.000153442 -0.002188646 0.003735757 -0.001700676 0.065372277 0.014125746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1050.39173624363 -1050.39176209988 -0.000025856249 -1050.39176193051 0.000000169377 -1050.39176229089 -0.000000360387 -1050.39176241260 -0.000000121707 -1050.39176242851 -0.000000015915 -1050.39176242910 -0.000000000586 -1050.39176242920 -0.000000000105 -1050.39176242921 -0.000000000002 -1050.39176243 9 1.045298940021e+03 -5.702722370322e+03 1.981100799489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.839358 -18.815951 -18.773285 -18.757697 -14.105189 -10.044774 -10.023502 -9.965992 -9.922205 -9.922175 -9.921946 -9.920599 -9.915979 -9.914249 -9.912302 -9.911193 -9.910439 -9.909670 -9.909372 -9.908659 -9.908328 -9.907777 -9.907433 -1.030227 -1.022376 -0.962558 -0.941794 -0.830597 -0.784363 -0.778757 -0.741665 -0.727213 -0.697742 -0.685676 -0.677078 -0.662374 -0.636686 -0.594401 -0.575388 -0.557264 -0.547923 -0.537685 -0.533234 -0.509035 -0.501868 -0.472129 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41.445241 41.519816 41.537263 29.118248 29.116123 29.117317 29.117223 22.046494 15.958134 15.957530 15.956363 15.954665 15.955785 15.955450 15.955066 15.954118 15.954437 15.954082 15.953897 15.953151 15.954580 15.955592 15.955500 15.956298 15.954715 15.954877 2.408530 2.510466 2.609196 2.855062 2.219410 1.583681 1.568695 1.518346 1.566081 1.642283 1.612623 1.602112 1.634492 1.698915 1.686296 1.562909 1.568475 1.574037 1.665221 1.824693 1.492889 1.285766 1.382111 1.067098 1.235881 1.302048 1.880788 1.407272 1.970473 1.537877 1.655390 1.350027 1.423152 1.617783 1.335110 1.317761 1.281863 1.876323 1.600325 1.374046 1.395680 1.880459 1.274926 1.445994 1.540481 1.326980 1.376134 1.476810 1.391918 2.287330 1.408076 2.401277 1.376106 2.403523 1.171343 1.137703 1.814460 2.118821 1.406301 1.462335 2.225590 1.949535 1.383932 1.400956 2.760887 1.763870 1.617521 1.594243 1.876415 1.312216 1.266026 1.285699 1.242813 1.681238 1.666733 1.345053 1.380582 2.169296 1.167955 1.830396 1.168884 1.284424 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2.937354 2.950019 2.990070 2.894921 2.611517 2.586520 2.701464 2.758523 2.691577 2.864648 2.751750 2.877105 2.871593 2.723194 2.950141 2.779569 3.041089 3.775980 3.074759 2.970190 3.053551 4.724374 4.659178 5.130289 5.089219 57.411318 57.406092 57.407160 57.404026 57.407977 57.412772 57.405525 57.407536 57.401730 57.398400 57.396941 57.377746 57.396379 57.396224 57.399674 57.394236 57.380440 57.384385 80.068619 105.850780 105.854789 105.842897 105.844669 1.045298940021D+03 PT4717S 2018-03-16T22:26:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.396259 -0.202949 -0.416519 -0.211380 -0.197940 0.370197 -0.520990 0.436762 0.204214 -0.488966 -0.354329 -0.406826 -0.414806 -0.385100 -0.329095 -0.320161 0.415485 0.177205 -0.412314 -0.402390 -0.238935 -0.233405 -0.243508 0.274237 0.268148 0.282665 0.265308 0.284359 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1.29319 1.33989 1.36053 1.40085 1.43383 1.45535 1.48125 1.50321 1.55984 1.62245 1.68463 1.69519 22.26518 22.36421 22.39847 22.43249 22.50417 22.54220 22.55197 22.57029 22.59073 22.60313 22.62395 22.65381 22.67699 22.70872 22.74197 22.76035 22.77201 22.80133 31.46646 41.42312 41.44524 41.51982 41.53726 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 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1.15936 0.83083 0.83734 0.74261 0.96626 0.81368 1.21989 0.11695 0.06819 0.43949 1.17439 0.81405 0.76419 0.34078 0.78631 0.95885 0.82637 -0.10354 -0.15333 0.19654 1.17421 0.81419 0.72146 0.66466 0.84115 0.90891 0.94427 0.08620 0.14269 0.23243 1.17437 0.81392 0.75706 0.41984 0.91267 0.91330 0.77620 -0.14170 -0.36328 0.19185 1.17457 0.81407 0.79235 0.26953 0.90216 0.83457 0.73319 0.06496 0.04581 0.16631 1.17420 0.81422 0.72527 0.64704 0.84725 0.91570 0.93832 0.05926 0.14257 0.21183 1.17435 0.81400 0.75069 0.56543 0.92945 0.92894 0.76487 0.05689 0.13819 0.23425 1.17433 0.81405 0.74516 0.56981 0.92545 0.92307 0.78148 0.10020 0.15906 0.24751 1.17437 0.81396 0.74900 0.58342 0.92262 0.92943 0.76228 0.09060 0.13343 0.24058 1.17439 0.81400 0.75066 0.56690 0.92386 0.92377 0.76261 0.11170 0.12592 0.24945 1.17437 0.81391 0.74976 0.55709 0.90830 0.93639 0.76822 0.03410 0.14783 0.24938 1.17437 0.81391 0.75040 0.55943 0.90940 0.93521 0.76550 0.02769 0.13561 0.24810 1.17439 0.81392 0.75832 0.41592 0.91006 0.91482 0.76967 -0.14381 -0.30110 0.19190 1.17472 0.81397 0.81142 0.24239 0.88139 0.75139 0.77811 0.10636 0.11853 0.13307 1.17437 0.81402 0.75092 0.55883 0.92203 0.92388 0.76655 0.07978 0.16122 0.24126 1.17440 0.81403 0.75246 0.55661 0.92658 0.91874 0.76191 0.09656 0.15269 0.25253 1.17442 0.81411 0.75476 0.52788 0.92115 0.92552 0.75677 0.02545 0.09298 0.24364 1.17441 0.81413 0.75447 0.53131 0.92026 0.92787 0.75727 0.01666 0.10217 0.23971 1.17442 0.81416 0.75575 0.53178 0.93806 0.90398 0.75805 0.14780 -0.01703 0.23854 0.50588 0.21770 0.50194 0.23177 0.49749 0.21251 0.50639 0.23042 0.50641 0.19081 0.51226 0.21621 0.51714 0.25667 0.51590 0.25451 0.51816 0.26355 0.51795 0.26746 0.51818 0.26026 0.51624 0.25715 0.47852 0.15035 0.51619 0.25905 0.51619 0.25707 0.51575 0.25467 0.47292 0.14932 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.370951 -0.258134 -0.412120 -0.244687 -0.194609 0.395402 -0.530170 0.545770 0.202481 -0.475653 -0.357068 -0.440121 -0.399684 -0.403253 -0.339347 -0.319627 0.495910 0.188646 -0.392870 -0.406511 -0.236666 -0.238262 -0.245498 0.276418 0.266291 0.290002 0.263196 0.302783 0.271531 0.226193 0.229595 0.218291 0.214589 0.221555 0.226610 0.371132 0.224756 0.226736 0.229584 0.377759 0.00000 -1.67129056e-01 7.47232174e-01 -2.63101267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4248 1.8993 -0.6687 2.0579 -115.3149 -123.6949 -141.1722 1.1764 1.2650 1.7566 11.4124 3.0325 -14.4449 1.1764 1.2650 1.7566 1.1244 32.3885 17.6317 -43.7468 -47.4247 45.8327 20.8739 8.9483 -10.6034 -6.4151 -17888.1763 -1150.5912 -235.9423 -585.2290 361.0515 164.5557 -17.5097 89.2283 -31.8425 -3544.2323 -3980.8772 -246.2127 201.7699 -42.8421 26.6191 0 -1050.3917624 7.019E-9 1.645E-5 8.4848424,2.2545564,-10.7393987,0.8746443,0.9404742,1.3059815 C01 [X(C18H17N1O4)] -0.1671291 0.7472322 -0.2631013 @ -0.000011396 -0.000040348 -0.000014510 0.000001429 -0.000007455 0.000000944 0.000001368 0.000011385 -0.000016075 -0.000032772 -0.000023159 0.000026160 0.000012360 0.000027451 0.000045228 0.000054057 -0.000011365 -0.000024804 -0.000007603 0.000007792 0.000024553 -0.000022633 -0.000015065 0.000004728 -0.000033509 0.000022521 -0.000033299 0.000016283 0.000017795 -0.000007008 -0.000022422 -0.000033763 0.000002663 0.000000103 0.000025304 -0.000007547 0.000010849 0.000013952 0.000004179 0.000005144 0.000002939 -0.000002815 -0.000009222 -0.000025811 -0.000016543 0.000002375 0.000033086 0.000000646 0.000027457 0.000030587 0.000012026 0.000057052 0.000027093 -0.000030923 -0.000004716 -0.000030867 -0.000005893 -0.000014959 -0.000016630 -0.000005108 0.000009099 0.000011530 0.000006140 0.000005763 -0.000009411 0.000000276 -0.000014739 -0.000009591 0.000001634 -0.000011103 -0.000003879 -0.000005833 0.000006252 0.000001813 -0.000005335 -0.000014915 -0.000004869 0.000003183 0.000008015 0.000001452 0.000000170 0.000003179 0.000006951 0.000005495 -0.000001314 -0.000003828 0.000009514 0.000003476 -0.000002620 -0.000005355 -0.000007546 0.000000242 0.000006616 0.000016531 0.000007431 0.000005048 -0.000007853 -0.000014013 0.000002954 -0.000008248 0.000007185 0.000001204 0.000004234 -0.000004636 -0.000000662 -0.000000540 0.000013824 0.000003460 -0.000006100 -0.000000842 -0.000000391 0.000001380 -0.000005752 -0.000000343 -0.000002426 0.000003519 0.000001188 -0.000012390 -0.000009951 0.000014434 294.1968999999998 AuxInfo=1/0/N:23,21,22,19,20,16,15,13,14,11,12,7,10,17,8,6,9,18,5,2,3,4,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:40OO1OO1NC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s2s5s7;s7;s6;s6;s8s11;s8s12;s8;s15;s16;s3s4s10;s17;s17;s19;s20;s21s22;s7;s7;s10;s10;s11;s12;s13;s14;s15;s16;s19;s20;s1;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000270513 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:23,21,22,19,20,16,15,13,14,11,12,7,10,17,8,6,9,18,5,2,3,4,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:40OO1OO1NC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s2s5s7;s7;s6;s6;s8s11;s8s12;s8;s15;s16;s3s4s10;s17;s17;s19;s20;s21s22;s7;s7;s10;s10;s11;s12;s13;s14;s15;s16;s19;s20;s1;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13175.inp" -scrdir="/scratch/" chk=000270513-Freq.chk nprocshared=4 mem=7GB #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 000270513 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000072 0.000019 0.025528 0.008567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.716724e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.9308508558 264 620 264 82 82 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,21,22,19,20,16,15,13,14,11,12,7,10,17,8,6,9,18,5,2,3,4,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:40OO1OO1NC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s2s5s7;s7;s6;s6;s8s11;s8s12;s8;s15;s16;s3s4s10;s17;s17;s19;s20;s21s22;s7;s7;s10;s10;s11;s12;s13;s14;s15;s16;s19;s20;s1;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.597596 0.000000 6.367036 5.081460 0.000000 5.111463 4.869482 2.319585 0.000000 1.454928 2.328801 6.173145 5.233747 0.000000 2.437135 2.968655 7.479765 6.633106 1.435582 0.000000 2.693121 2.463373 3.744345 2.899655 2.486597 3.879731 0.000000 5.072023 5.318097 10.217395 9.463893 4.303216 2.868131 6.725652 0.000000 2.416362 1.267098 4.923570 4.286102 1.407069 2.567073 1.528964 5.321092 0.000000 4.209621 2.803689 2.405783 2.477723 3.807307 5.079740 1.537770 7.815283 2.524636 0.000000 3.768848 2.885914 7.884522 7.272831 2.496958 1.425469 4.598514 2.476785 3.093657 5.512268 0.000000 2.743969 4.352346 8.595143 7.605628 2.461024 1.419639 4.897999 2.475195 3.794818 6.227757 2.455978 0.000000 4.875959 4.224803 9.266994 8.669412 3.770354 2.446349 5.988633 1.426002 4.489989 6.901322 1.404071 2.816553 0.000000 4.146240 5.326412 9.874442 8.949219 3.749251 2.445543 6.221313 1.423957 4.996006 7.481374 2.819146 1.405884 2.429306 0.000000 6.484326 6.699504 11.655674 10.925722 5.770702 4.336149 8.192606 1.468895 6.776512 9.258098 3.841094 3.800564 2.555433 2.494083 0.000000 7.595287 7.277122 12.337515 11.737700 6.717750 5.298328 9.043694 2.540052 7.561479 9.976038 4.490223 5.007217 3.087851 3.792756 1.371355 0.000000 8.988439 8.736372 13.800851 13.205241 8.166121 6.739048 10.509794 3.919355 9.030884 11.442744 5.961529 6.336979 4.558798 5.033682 2.543134 1.471367 0.000000 5.104552 4.209742 1.401232 1.252399 4.987477 6.346216 2.527956 9.145781 3.828892 1.513251 6.862007 7.421986 8.263927 8.731589 10.602322 11.350569 12.821471 0.000000 9.491192 9.701182 14.706018 14.003992 8.851152 7.418062 11.276187 4.553297 9.851758 12.316606 6.862558 6.761533 5.497642 5.371032 3.084815 2.554173 1.427242 13.676714 0.000000 10.059436 9.383745 14.459340 13.985005 9.110694 7.716749 11.348493 5.027999 9.835535 12.158029 6.753428 7.498721 5.368976 6.270392 3.792504 2.492005 1.425834 13.547421 2.442767 0.000000 10.891894 11.065996 16.088344 15.404054 10.258633 8.825130 12.679853 5.959047 11.248329 13.704338 8.240580 8.159133 6.861682 6.763258 4.490169 3.835442 2.466661 15.071113 1.408172 2.815575 0.000000 11.393677 10.791915 15.865956 15.389644 10.486657 9.081083 12.747241 6.333182 11.237275 13.564934 8.153459 8.783249 6.762867 7.501145 5.007327 3.799518 2.472616 14.956738 2.825307 1.410249 2.443555 0.000000 11.778764 11.570597 16.640875 16.062027 11.012866 9.581343 13.369011 6.733367 11.890597 14.292181 8.819687 9.081144 7.415988 7.720354 5.296116 4.331238 2.860853 15.677910 2.453057 2.446883 1.416950 1.413878 0.000000 2.424250 3.237423 4.100054 3.283453 2.694428 4.071158 1.103055 6.899364 2.170433 2.198434 5.018621 4.839577 6.347234 6.210713 8.354833 9.312601 10.756941 2.982841 11.416006 11.686061 12.821090 13.065184 13.595965 0.000000 2.781571 3.120006 3.973737 2.470911 2.826445 4.219573 1.108394 7.050627 2.168242 2.169902 4.989742 5.159740 6.360440 6.495003 8.511483 9.386917 10.846073 2.592982 11.586291 11.702501 12.989153 13.095928 13.698037 1.760441 0.000000 4.698178 2.386805 2.792831 3.061871 3.982651 5.088849 2.175883 7.662424 2.589793 1.108312 5.239328 6.376961 6.597030 7.524844 9.066945 9.653570 11.111466 2.138498 12.082684 11.718180 13.449152 13.125563 13.939892 3.081182 2.679012 0.000000 4.624029 3.132917 2.512672 3.269736 4.215921 5.394468 2.204942 8.034916 2.981392 1.103045 5.804789 6.492044 7.143266 7.708811 9.449553 10.155920 11.604068 2.146593 12.468746 12.311690 13.844516 13.706161 14.428075 2.470471 3.080456 1.758401 0.000000 4.157249 2.191687 7.257162 6.826852 2.729246 2.180543 4.309105 3.463577 2.800859 4.968072 1.090223 3.442309 2.173750 3.909254 4.726498 5.166691 6.617817 6.325447 7.645980 7.236352 8.988920 8.646555 9.442081 4.918927 4.738985 4.514321 5.281733 0.000000 2.348809 4.859159 8.570154 7.447271 2.677459 2.178858 4.863181 3.461134 4.053030 6.292052 3.446221 1.092247 3.908510 2.172797 4.666482 5.946343 7.206192 7.364346 7.482186 8.433043 8.853387 9.673720 9.867768 4.594814 5.058237 6.618864 6.547683 4.345401 0.000000 5.852401 4.635296 9.713790 9.261668 4.640879 3.427000 6.670744 2.189434 5.145524 7.416818 2.147119 3.911558 1.095250 3.431685 2.806349 2.815795 4.213723 8.792586 5.364043 4.762200 6.644143 6.172390 6.996896 7.132852 7.060566 6.969196 7.642731 2.474175 5.003452 0.000000 4.751626 6.357517 10.742835 9.738973 4.620134 3.433299 7.052741 2.179677 5.931464 8.373634 3.916066 2.160849 3.427981 1.096976 2.691985 4.063257 5.076102 9.579066 5.113432 6.426037 6.445242 7.532787 7.548386 6.925664 7.288716 8.496349 8.579646 5.006121 2.487539 4.347891 0.000000 6.775233 7.473873 12.308062 11.479962 6.274350 4.872503 8.742357 2.170963 7.404516 9.902667 4.647748 4.036484 3.489995 2.631427 1.099458 2.128575 2.787976 11.214695 2.778786 4.191130 4.148731 5.205812 5.196053 8.793423 9.030186 9.808138 10.084149 5.617950 4.706361 3.879432 2.357395 0.000000 7.594977 6.770170 11.850368 11.366787 6.550968 5.194992 8.736724 2.784527 7.219662 9.540598 4.143678 5.203701 2.782390 4.187769 2.128422 1.099554 2.172580 10.923620 3.489865 2.624660 4.639221 4.033806 4.865425 9.113504 9.103051 9.113372 9.726269 4.618262 6.232164 2.147460 4.696406 3.098100 0.000000 8.903707 9.492671 14.399963 13.605936 8.407424 6.996058 10.869613 4.204384 9.507025 11.996733 6.643364 6.167669 5.358761 4.761898 2.808851 2.802243 2.191180 13.328157 1.095644 3.442881 2.164219 3.920822 3.438367 10.924952 11.158036 11.855519 12.151530 7.532134 6.775865 5.446561 4.325033 2.139886 3.876012 0.000000 9.936429 8.886818 13.929271 13.552722 8.869685 7.531887 10.984532 5.060635 9.458412 11.686366 6.421799 7.518490 5.101620 6.413728 4.054834 2.683665 2.180272 13.072239 3.437958 1.097412 3.912986 2.173807 3.439042 11.404587 11.353816 11.165716 11.844424 6.753020 8.521475 4.315571 6.746818 4.692006 2.343013 4.353343 0.000000 0.999490 4.056636 6.701205 5.152745 1.970516 2.799579 3.107876 5.266517 2.912757 4.637172 4.062289 3.016210 5.111411 4.337696 6.640202 7.751031 9.122573 5.356532 9.601905 10.197813 10.991107 11.518517 11.886274 3.017805 2.829085 5.058652 5.229239 4.458215 2.615322 6.075944 4.894316 6.904032 7.768932 9.005591 10.088789 0.000000 11.386828 11.836105 16.805634 16.054387 10.869122 9.448244 13.321609 6.614688 11.931526 14.408622 8.991261 8.651359 7.645336 7.245531 5.165183 4.721677 3.455780 15.758782 2.170956 3.911603 1.096031 3.437231 2.179937 13.395465 13.613153 14.215296 14.543330 9.804359 9.244210 7.534398 6.774416 4.619701 5.611966 2.483783 5.009015 11.471070 0.000000 12.224207 11.371877 16.419903 16.024442 11.244540 9.865387 13.430314 7.202221 11.907838 14.166757 8.843934 9.672996 7.482351 8.434962 5.947295 4.665957 3.460716 15.558406 3.921046 2.174367 3.439267 1.095751 2.179823 13.803492 13.788702 13.661412 14.303108 9.235397 10.601668 6.778485 8.536241 6.236176 4.702613 5.016573 2.498967 12.352415 4.346367 0.000000 12.854923 12.659395 17.730445 17.156377 12.104492 10.672103 14.463997 7.819571 12.985824 15.384604 9.914683 10.148377 8.510863 8.777584 6.375025 5.426690 3.956368 16.772271 3.445020 3.441443 2.184740 2.182996 1.095519 14.685078 14.790953 15.026617 15.513198 10.529200 10.912798 8.077548 8.558294 6.219539 5.938941 4.339498 4.345554 12.955186 2.513774 2.516579 0.000000 7.021807 5.964423 0.995995 2.390915 6.941208 8.285977 4.474263 11.059809 5.742698 3.271894 8.734126 9.369866 10.126627 10.676045 12.507594 13.208329 14.675708 1.967543 15.570254 15.343149 16.957619 16.752079 17.522346 4.787538 4.514389 3.652473 3.473769 8.116777 9.291045 10.585884 11.523360 13.143345 12.727986 15.247779 14.813447 7.268010 17.665804 17.308079 18.613815 0.000000 C18H17NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,21,22,19,20,16,15,13,14,11,12,7,10,17,8,6,9,18,5,2,3,4,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:40OO1OO1NC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s2s5s7;s7;s6;s6;s8s11;s8s12;s8;s15;s16;s3s4s10;s17;s17;s19;s20;s21s22;s7;s7;s10;s10;s11;s12;s13;s14;s15;s16;s19;s20;s1;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0910912 0.0598287 0.0571546 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= 14878 NPrTT= 76779 LenC2= 10730 LenP2D= 33690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.32D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 40 MxSgA2= 40. 1 Closed 1 0 1 -1049.91151282755 -1049.47732267255 0.434190154996 -1050.09302352052 -0.615700847969 -1050.27371951492 -0.180695994401 -1050.37672615355 -0.103006638625 -1050.38657760734 -0.009851453789 -1050.39090468973 -0.004327082391 -1050.39147404938 -0.000569359650 -1050.39160201613 -0.000127966754 -1050.39161030976 -0.000008293630 -1050.39176275612 -0.000152446358 -1050.39176122865 0.000001527465 -1050.39176318665 -0.000001958001 -1050.39176323462 -0.000000047964 -1050.39176326813 -0.000000033514 -1050.39176327676 -0.000000008632 -1050.39176327706 -0.000000000300 -1050.39176327706 0.000000000004 -1050.39176327704 0.000000000025 -1050.39176328 19 1.045298946174e+03 -5.702722418035e+03 1.981100857728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134428. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 1.63D+03 3.67D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.62D+02 3.32D+00. 120 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.05D+00 7.83D-02. 120 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 5.19D-04 2.32D-03. 93 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 9.10D-08 3.02D-05. 12 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 9.57D-12 2.97D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.26D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 587 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 519.056 -24.806 209.305 -0.891 -2.387 102.967 850.547 -70.550 482.265 0.019 -4.060 174.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3089.100S 2018-03-16T22:39:06.000+01:00 -18.83936 -18.81595 -18.77328 -18.75770 -14.10519 -10.04477 -10.02350 -9.96599 -9.92220 -9.92218 -9.92195 -9.92060 -9.91598 -9.91425 -9.91230 -9.91119 -9.91044 -9.90967 -9.90937 -9.90866 -9.90833 -9.90778 -9.90743 -1.03023 -1.02238 -0.96256 -0.94179 -0.83060 -0.78436 -0.77876 -0.74166 -0.72721 -0.69774 -0.68568 -0.67708 -0.66237 -0.63669 -0.59440 -0.57539 -0.55726 -0.54792 -0.53768 -0.53323 -0.50903 -0.50187 -0.47213 -0.46422 -0.45414 -0.44449 -0.43121 -0.42420 -0.41930 -0.41285 -0.40672 -0.39944 -0.39356 -0.38511 -0.38139 -0.37829 -0.37346 -0.37060 -0.36049 -0.34664 -0.34333 -0.34035 -0.33434 -0.33159 -0.32734 -0.31696 -0.30841 -0.30654 -0.29591 -0.29184 -0.29085 -0.28189 -0.26095 -0.24146 -0.23574 -0.22891 -0.22496 -0.22236 -0.18196 -0.08821 -0.05692 -0.04902 -0.04516 -0.03896 -0.02915 -0.01390 0.02718 0.03408 0.03550 0.08206 0.08845 0.09290 0.09505 0.09914 0.11408 0.11554 0.11953 0.12587 0.13053 0.13407 0.13790 0.14696 0.14963 0.15646 0.16628 0.16965 0.17420 0.17971 0.18193 0.19288 0.20105 0.20877 0.21462 0.21711 0.22467 0.24379 0.24716 0.25322 0.25502 0.26126 0.26501 0.26871 0.27408 0.27885 0.28251 0.28886 0.29160 0.29471 0.30079 0.30839 0.31437 0.32036 0.32689 0.33310 0.33561 0.33956 0.34655 0.34784 0.34835 0.35952 0.36224 0.36740 0.36958 0.37898 0.38211 0.38340 0.38767 0.39464 0.40149 0.40559 0.40935 0.41113 0.41866 0.42437 0.42991 0.43561 0.44118 0.44449 0.46033 0.46437 0.47055 0.47863 0.48542 0.49134 0.49640 0.50349 0.50587 0.51923 0.52497 0.55136 0.56815 0.57035 0.58501 0.59786 0.60701 0.61415 0.61716 0.62600 0.63543 0.64537 0.64850 0.65759 0.66298 0.67373 0.70421 0.72056 0.72339 0.74177 0.75735 0.76073 0.77034 0.78705 0.80070 0.81675 0.84081 0.84419 0.85924 0.86697 0.88119 0.90162 0.90594 0.91181 0.92078 0.92407 0.93989 0.94216 0.95977 0.97309 0.98222 1.00201 1.01531 1.03385 1.04046 1.04689 1.05759 1.06725 1.08597 1.11634 1.13702 1.17651 1.18241 1.19595 1.20491 1.25207 1.26772 1.27099 1.29319 1.33990 1.36054 1.40085 1.43384 1.45535 1.48124 1.50321 1.55984 1.62245 1.68463 1.69519 22.26519 22.36421 22.39847 22.43249 22.50417 22.54220 22.55197 22.57029 22.59072 22.60314 22.62395 22.65381 22.67699 22.70872 22.74197 22.76035 22.77201 22.80133 31.46646 41.42312 41.44524 41.51982 41.53726 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.370947 -0.258142 -0.412119 -0.244685 -0.194637 0.395426 -0.530191 0.545774 0.202523 -0.475650 -0.357088 -0.440110 -0.399697 -0.403254 -0.339332 -0.319606 0.495906 0.188637 -0.392880 -0.406509 -0.236670 -0.238256 -0.245500 0.276427 0.266290 0.290003 0.263194 0.302781 0.271524 0.226195 0.229597 0.218282 0.214578 0.221556 0.226612 0.371134 0.224757 0.226733 0.229585 0.377760 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C C C C C C C C C C 0.000187 -0.258142 -0.034359 -0.244685 -0.194637 0.395426 0.012526 0.545774 0.202523 0.077546 -0.054306 -0.168586 -0.173503 -0.173657 -0.121050 -0.105028 0.495906 0.188637 -0.171324 -0.179897 -0.011913 -0.011523 -0.015915 0.00000 1.71897727e-01 7.37782848e-01 2.85711425e-01 5.19056057e+02 -2.48060030e+01 2.09305314e+02 -8.91361416e-01 -2.38713848e+00 1.02966881e+02 -2.9651 -0.0008 0.0006 0.0009 2.1204 7.9202 15.7248 20.0861 28.0654 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7023 20.0425 28.0479 35.8870 42.1644 49.0914 59.7190 79.6242 92.7981 114.6388 140.2867 156.4625 192.4251 216.2868 229.7941 261.2436 263.8278 287.8745 301.8714 355.5297 379.5355 395.9989 403.1658 413.3640 451.6454 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