Gaussian 09 GINC-KIMIK2103 CBGUSER 000131779 EM64L-G09RevD.01 16-Jul-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 262.16009999999983 0 1 AuxInfo=1/0/N:13,14,15,19,20,11,17,12,9,10,16,18,5,6,8,7,4,1,2,3/E:(1,2)/CRV:4.3,5.3,7.3,11.3,12.3,15.2,18.1,20.1/rA:41O1OO1NNNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s4s9;s9;s4;s11;s11;s12;s1s6s10;s7s15;s2s3s12;s8s17;s7s8;s9;s10;s11;s4;s12;s13;s13;s13;s14;s14;s14;s15;s15;s5;s5;s6;s6;s7;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21027.inp" -scrdir="/scratch/" chk=000131779.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 19 20 16 18 41 18 10 12 24 9 34 35 16 36 37 17 20 38 19 20 10 11 21 16 22 13 14 23 15 18 25 26 27 28 29 30 31 17 32 33 19 39 40 1.229 1.3583 0.9809 1.2229 1.4644 1.4539 1.0197 1.4718 1.0178 1.0177 1.379 1.0146 1.0147 1.3443 1.3671 1.0119 1.3724 1.3146 1.5535 1.5588 1.0981 1.5294 1.0945 1.5354 1.5326 1.0983 1.5348 1.5157 1.0953 1.0941 1.0964 1.0928 1.0948 1.0956 1.0947 1.5119 1.0985 1.0982 1.3474 1.0801 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 18 10 10 12 9 9 34 16 16 36 17 17 20 19 5 5 5 10 10 11 4 4 4 9 9 16 9 9 9 13 13 14 4 4 4 15 15 18 11 11 11 26 26 27 11 11 11 29 29 30 12 12 12 17 17 32 1 1 6 7 7 15 2 2 3 8 8 17 7 7 8 2 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 41 12 24 24 34 35 35 36 37 37 20 38 38 20 10 11 21 11 21 21 9 16 22 16 22 22 13 14 23 14 23 23 15 18 25 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 17 32 33 32 33 33 6 10 10 15 19 19 3 12 12 17 39 39 8 40 40 111.8729 110.6573 110.2423 110.4845 110.4978 110.5379 106.8512 120.7254 122.8246 116.4494 105.9559 127.7952 126.2478 104.7507 108.6134 110.3449 106.541 114.3809 108.6692 107.991 112.3532 104.5051 111.9701 112.0584 107.0406 108.946 112.0213 113.6829 107.385 109.5023 107.2869 106.5967 109.5664 106.7422 112.4885 111.2707 106.9822 109.8475 112.365 110.0392 111.987 107.1557 108.6454 106.3593 110.7719 110.353 112.1432 107.6165 108.4604 107.3242 112.6517 110.371 110.1196 108.515 108.216 106.7653 123.3558 123.3596 113.2678 121.2603 107.635 131.1047 123.4526 110.566 125.9685 109.859 121.2304 128.9107 111.7994 122.106 126.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 41 41 12 12 12 24 24 24 10 10 10 24 24 24 34 34 34 35 35 35 36 36 37 37 20 20 38 38 17 17 38 38 20 20 19 19 5 5 5 11 11 11 21 21 21 5 5 5 10 10 10 21 21 21 4 4 9 9 22 22 9 9 9 14 14 14 23 23 23 9 9 9 13 13 13 23 23 23 4 4 4 18 18 18 25 25 25 4 4 15 15 25 25 12 12 32 32 33 33 7 7 15 15 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 16 16 16 16 17 17 17 17 20 20 20 20 19 19 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 19 19 19 19 3 12 9 16 22 9 16 22 15 18 25 15 18 25 10 11 21 10 11 21 1 10 1 10 15 19 15 19 8 40 8 40 17 39 7 40 4 16 22 4 16 22 4 16 22 13 14 23 13 14 23 13 14 23 1 6 1 6 1 6 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 32 33 17 32 33 17 32 33 2 3 2 3 2 3 7 19 7 19 7 19 8 39 8 39 -0.3493 -179.1109 177.8431 -60.4335 57.3414 -59.6331 62.0903 179.8652 179.371 -60.0339 60.514 56.9885 177.5837 -61.8684 64.3975 -61.7205 -178.7061 -177.5329 56.349 -60.6365 0.9441 179.4978 -179.3364 -0.7828 -179.9996 -0.0076 0.3621 -179.646 -0.0171 -179.9413 179.6286 -0.2956 -0.038 179.9365 0.0336 179.9541 173.4195 56.1076 -63.2728 -62.8407 179.8474 60.467 57.895 -59.417 -178.7974 68.3001 -56.4944 -174.1501 -54.5062 -179.3008 63.0435 -175.6169 59.5885 -58.0672 -63.9026 117.5438 58.0148 -120.5388 176.2703 -2.2833 -59.6951 -179.009 62.9179 67.3828 -51.9311 -170.0042 -177.3034 63.3827 -54.6904 -50.7632 -169.8377 70.5679 -176.8984 64.0271 -55.5673 67.3477 -51.7268 -171.3212 -179.6602 58.8726 -58.7549 62.5367 -58.9305 -176.5579 -57.4525 -178.9197 63.4528 115.4116 -63.3117 -125.0902 56.1865 -6.8128 174.4639 58.3397 -121.6502 -179.1442 0.8659 -63.6477 116.3624 0.0286 -179.9434 -179.9805 0.0475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11684 LenP2D= 37253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.67D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00256 0.00285 0.00312 0.00335 0.00417 0.00543 0.00615 0.00847 0.01040 0.01169 0.01643 0.02033 0.02212 0.02230 0.02338 0.02431 0.02474 0.02633 0.02737 0.03135 0.03391 0.03580 0.03800 0.03861 0.04205 0.04507 0.04729 0.04794 0.05003 0.05230 0.05349 0.05360 0.05415 0.05560 0.05591 0.05653 0.06001 0.06445 0.06581 0.06934 0.08449 0.09576 0.12095 0.13105 0.15392 0.15533 0.15728 0.15938 0.15961 0.15971 0.15983 0.15995 0.16001 0.16009 0.16047 0.16140 0.16182 0.16573 0.16981 0.17271 0.18174 0.18484 0.18816 0.19870 0.22152 0.23041 0.23341 0.23822 0.24246 0.24882 0.25474 0.25890 0.26713 0.28275 0.28698 0.29033 0.29134 0.29283 0.30152 0.30915 0.31735 0.33613 0.33682 0.33844 0.33897 0.34021 0.34120 0.34169 0.34206 0.34288 0.34311 0.34362 0.34583 0.35867 0.35963 0.36666 0.37000 0.38940 0.41314 0.44266 0.44714 0.44801 0.45084 0.45465 0.46178 0.46967 0.47782 0.49053 0.49887 0.51519 0.52921 0.55145 0.59910 0.61827 0.86953 0.93903 RFO step: Lambda=-6.71670396D-08. 1 2 3 0.00169621 0.00000142 0.00000000 0.00000098 0.00000043 0.00000043 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 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.40932 2.64649 1.88187 2.36237 2.78322 2.79257 1.94808 2.83921 1.94720 1.94332 2.58946 1.92920 1.98031 2.65434 2.62891 1.92760 2.65681 2.54584 2.97287 2.95212 2.09920 2.97345 2.09454 2.92113 2.92506 2.09156 2.96315 2.88801 2.09825 2.09648 2.08940 2.08450 2.09279 2.08824 2.09451 2.83338 2.08566 2.09874 2.64336 2.05633 2.05487 1.91208 2.02128 1.91874 1.89360 1.94031 1.95071 1.91195 2.07976 2.01444 2.16741 1.88394 2.18925 2.20832 1.83504 1.87836 1.98877 1.84644 1.98932 1.88057 1.87234 1.95560 1.93820 1.88066 1.93261 1.86612 1.88714 1.97412 1.92458 1.85163 1.94294 1.86852 1.89745 1.88188 1.94743 1.95792 1.91085 1.89307 1.87190 1.95401 1.91756 1.94706 1.85961 1.90858 1.87326 1.95122 1.92658 1.94977 1.87931 1.88611 1.86736 2.01420 1.89285 1.85008 1.90882 1.92456 1.86723 2.16912 2.11454 1.99953 2.15272 1.82601 2.30427 2.12829 1.91662 2.23815 1.93879 2.11237 2.23202 1.94093 2.15160 2.19065 -0.09581 3.02963 2.90204 -1.20982 0.85394 -1.22767 0.94366 3.00742 2.98189 -1.20236 0.89859 0.81530 2.91424 -1.26799 1.29356 -0.93035 -2.98291 -2.84721 1.21206 -0.84050 -0.01240 3.13044 -2.94164 0.20119 3.13306 0.00997 -0.06737 3.09273 -0.01035 3.13279 -3.09228 0.05086 0.00059 -3.13939 0.00598 -3.13720 -2.90967 1.19908 -0.85289 -0.68608 -2.86051 1.37070 1.38956 -0.78488 -2.83685 1.04706 -1.14127 3.09026 -1.11824 2.97661 0.92496 3.08464 0.89630 -1.15535 0.07267 -3.07012 2.25697 -0.88582 -1.98716 1.15323 -1.07865 -3.14124 1.06671 1.09977 -0.96282 -3.03806 -3.11189 1.10871 -0.96653 -0.94981 -3.04129 1.16639 3.12744 1.03595 -1.03955 1.07333 -1.01816 -3.09366 -3.06194 1.07347 -0.92641 1.09943 -1.04834 -3.04823 -0.93791 -3.08568 1.19762 2.67373 -0.48531 -1.52762 1.59652 0.52304 -2.63601 1.05831 -2.10738 -3.08557 0.03191 -1.03692 2.08057 -0.00662 3.13322 -3.12741 0.01243 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00008 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -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 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 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0.00048 0.00050 0.00051 0.00042 0.00043 0.00044 0.00046 0.00047 0.00048 -0.00007 -0.00008 -0.00010 -0.00006 -0.00007 -0.00008 -0.00008 -0.00009 -0.00010 0.00041 0.00031 0.00024 0.00036 0.00026 0.00018 0.00044 0.00034 0.00027 -0.00081 -0.00088 -0.00080 -0.00086 -0.00079 -0.00085 -0.00056 -0.00052 -0.00041 -0.00038 -0.00041 -0.00037 0.00045 0.00035 0.00042 0.00032 0.00005 0.00002 0.00001 -0.00002 0.00018 0.00041 0.00012 -0.00005 0.00001 0.00003 -0.00008 -0.00002 0.00008 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00019 0.00007 -0.00003 -0.00007 -0.00002 0.00003 -0.00004 0.00000 -0.00010 -0.00004 -0.00011 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00053 -0.00044 -0.00042 -0.00004 -0.00010 -0.00015 0.00010 -0.00009 -0.00009 -0.00002 0.00004 0.00003 0.00001 0.00006 0.00002 -0.00006 -0.00001 0.00002 -0.00004 0.00000 -0.00014 -0.00001 -0.00004 -0.00012 0.00032 0.00003 -0.00004 -0.00007 0.00006 -0.00002 0.00002 0.00012 0.00006 -0.00008 -0.00028 0.00003 0.00013 0.00010 -0.00001 -0.00010 -0.00005 0.00004 0.00002 -0.00008 -0.00001 0.00011 0.00001 -0.00002 -0.00002 -0.00031 0.00023 0.00012 0.00008 -0.00011 0.00001 0.00000 -0.00005 0.00005 -0.00015 0.00003 0.00011 0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00019 -0.00034 -0.00050 -0.00020 -0.00166 -0.00182 -0.00151 -0.00076 -0.00099 -0.00083 0.00055 0.00032 0.00048 0.00045 0.00040 0.00047 0.00016 0.00011 0.00018 -0.00007 -0.00008 0.00033 0.00033 -0.00057 -0.00049 0.00033 0.00040 0.00044 0.00008 -0.00046 -0.00082 -0.00013 -0.00017 -0.00019 0.00018 -0.00050 -0.00028 -0.00058 -0.00043 -0.00021 -0.00051 -0.00047 -0.00026 -0.00055 0.00075 0.00067 0.00070 0.00065 0.00057 0.00060 0.00067 0.00059 0.00062 0.00000 0.00000 -0.00013 -0.00013 -0.00011 -0.00011 0.00107 0.00108 0.00112 0.00110 0.00111 0.00115 0.00115 0.00116 0.00120 -0.00011 -0.00007 -0.00011 -0.00018 -0.00013 -0.00018 -0.00020 -0.00016 -0.00020 0.00082 0.00075 0.00058 0.00085 0.00078 0.00060 0.00082 0.00075 0.00057 -0.00190 -0.00213 -0.00190 -0.00212 -0.00193 -0.00215 -0.00022 -0.00032 -0.00007 -0.00017 -0.00007 -0.00017 0.00039 0.00043 0.00048 0.00051 2.40937 2.64652 1.88188 2.36235 2.78340 2.79298 1.94820 2.83915 1.94722 1.94335 2.58938 1.92918 1.98039 2.65432 2.62891 1.92761 2.65681 2.54583 2.97307 2.95219 2.09917 2.97338 2.09452 2.92116 2.92503 2.09156 2.96305 2.88797 2.09814 2.09648 2.08938 2.08447 2.09279 2.08825 2.09452 2.83342 2.08565 2.09874 2.64334 2.05632 2.05487 1.91210 2.02075 1.91830 1.89318 1.94027 1.95061 1.91180 2.07986 2.01435 2.16733 1.88393 2.18928 2.20836 1.83505 1.87842 1.98879 1.84638 1.98931 1.88058 1.87231 1.95560 1.93806 1.88065 1.93256 1.86601 1.88746 1.97416 1.92454 1.85156 1.94300 1.86850 1.89747 1.88199 1.94749 1.95784 1.91058 1.89310 1.87204 1.95411 1.91755 1.94696 1.85956 1.90861 1.87328 1.95114 1.92657 1.94988 1.87932 1.88609 1.86734 2.01389 1.89308 1.85020 1.90890 1.92446 1.86723 2.16912 2.11448 1.99958 2.15257 1.82604 2.30439 2.12833 1.91659 2.23812 1.93877 2.11237 2.23204 1.94093 2.15159 2.19066 -0.09579 3.02944 2.90170 -1.21032 0.85375 -1.22933 0.94184 3.00590 2.98113 -1.20335 0.89776 0.81585 2.91456 -1.26752 1.29401 -0.92995 -2.98244 -2.84705 1.21217 -0.84032 -0.01247 3.13036 -2.94131 0.20152 3.13249 0.00948 -0.06704 3.09313 -0.00990 3.13287 -3.09274 0.05003 0.00045 -3.13956 0.00579 -3.13702 -2.91017 1.19880 -0.85347 -0.68651 -2.86073 1.37020 1.38909 -0.78513 -2.83740 1.04781 -1.14061 3.09096 -1.11759 2.97718 0.92556 3.08531 0.89689 -1.15473 0.07267 -3.07012 2.25683 -0.88595 -1.98727 1.15313 -1.07757 -3.14016 1.06782 1.10087 -0.96172 -3.03692 -3.11073 1.10986 -0.96534 -0.94992 -3.04136 1.16627 3.12726 1.03582 -1.03973 1.07312 -1.01832 -3.09387 -3.06111 1.07422 -0.92584 1.10028 -1.04757 -3.04763 -0.93709 -3.08493 1.19819 2.67182 -0.48744 -1.52952 1.59440 0.52110 -2.63816 1.05810 -2.10770 -3.08564 0.03175 -1.03699 2.08040 -0.00623 3.13364 -3.12693 0.01295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000012 0.008583 0.001697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.188444e-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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 19 20 16 18 41 18 10 12 24 9 34 35 16 36 37 17 20 38 19 20 10 11 21 16 22 13 14 23 15 18 25 26 27 28 29 30 31 17 32 33 19 39 40 1.275 1.4005 0.9958 1.2501 1.4728 1.4778 1.0309 1.5024 1.0304 1.0284 1.3703 1.0209 1.0479 1.4046 1.3912 1.02 1.4059 1.3472 1.5732 1.5622 1.1108 1.5735 1.1084 1.5458 1.5479 1.1068 1.568 1.5283 1.1103 1.1094 1.1057 1.1031 1.1075 1.1051 1.1084 1.4994 1.1037 1.1106 1.3988 1.0882 1.0874 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 18 10 10 12 9 9 34 16 16 36 17 17 20 19 5 5 5 10 10 11 4 4 4 9 9 16 9 9 9 13 13 14 4 4 4 15 15 18 11 11 11 26 26 27 11 11 11 29 29 30 12 12 12 17 17 32 1 1 6 7 7 15 2 2 3 8 8 17 7 7 8 2 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 41 12 24 24 34 35 35 36 37 37 20 38 38 20 10 11 21 11 21 21 9 16 22 16 22 22 13 14 23 14 23 23 15 18 25 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 17 32 33 32 33 33 6 10 10 15 19 19 3 12 12 17 39 39 8 40 40 109.5542 115.8106 109.9357 108.4953 111.1714 111.7675 109.5465 119.1613 115.4188 124.1837 107.9419 125.4347 126.5277 105.1401 107.6222 113.9479 105.793 113.9795 107.7486 107.2774 112.0478 111.0508 107.7537 110.7301 106.9208 108.1252 113.109 110.2702 106.0906 111.3223 107.0581 108.7156 107.8235 111.5796 112.1806 109.4837 108.4647 107.252 111.9564 109.8682 111.5583 106.548 109.3534 107.3299 111.7967 110.3852 111.7137 107.6765 108.0664 106.992 115.4052 108.4524 106.0018 109.3671 110.2693 106.9841 124.2812 121.154 114.5648 123.3415 104.6226 132.0252 121.9419 109.8142 128.2363 111.0847 121.0299 127.8853 111.2072 123.2774 125.5153 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 41 41 12 12 12 24 24 24 10 10 10 24 24 24 34 34 34 35 35 35 36 36 37 37 20 20 38 38 17 17 38 38 20 20 19 19 5 5 5 11 11 11 21 21 21 5 5 5 10 10 10 21 21 21 4 4 9 9 22 22 9 9 9 14 14 14 23 23 23 9 9 9 13 13 13 23 23 23 4 4 4 18 18 18 25 25 25 4 4 15 15 25 25 12 12 32 32 33 33 7 7 15 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 18 18 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 16 16 16 16 17 17 17 17 20 20 20 20 19 19 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 19 19 19 3 12 9 16 22 9 16 22 15 18 25 15 18 25 10 11 21 10 11 21 1 10 1 10 15 19 15 19 8 40 8 40 17 39 7 40 4 16 22 4 16 22 4 16 22 13 14 23 13 14 23 13 14 23 1 6 1 6 1 6 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 32 33 17 32 33 17 32 33 2 3 2 3 2 3 7 19 7 19 7 19 8 39 8 -5.4897 173.585 166.2748 -69.3174 48.9273 -70.3403 54.0675 172.3122 170.8495 -68.8903 51.4854 46.7135 166.9737 -72.6506 74.1157 -53.3052 -170.9081 -163.1331 69.446 -48.157 -0.7103 179.3608 -168.5436 11.5275 179.5112 0.5713 -3.8598 177.2003 -0.5927 179.4957 -177.1746 2.9138 0.0335 -179.874 0.3427 -179.7482 -166.7119 68.7022 -48.867 -39.3094 -163.8952 78.5355 79.6158 -44.9701 -162.5393 59.9923 -65.3902 177.059 -64.0704 170.5471 52.9963 176.7368 51.3543 -66.1965 4.1637 -175.9049 129.3147 -50.754 -113.8561 66.0753 -61.8018 -179.9797 61.1178 63.0121 -55.1657 -174.0683 -178.298 63.5242 -55.3784 -54.42 -174.2531 66.829 179.1889 59.3558 -59.5621 61.4971 -58.3361 -177.2539 -175.4361 61.5054 -53.0796 62.9929 -60.0657 -174.6506 -53.738 -176.7966 68.6185 153.1932 -27.8065 -87.5264 91.4739 29.9677 -151.032 60.637 -120.744 -176.7904 1.8286 -59.411 119.208 -0.3794 179.5202 -179.1871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.16009999999983 AuxInfo=1/0/N:13,14,15,19,20,11,17,12,9,10,16,18,5,6,8,7,4,1,2,3/E:(1,2)/CRV:4.3,5.3,7.3,11.3,12.3,15.2,18.1,20.1/rA:41O1OO1NNNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s4s9;s9;s4;s11;s11;s12;s1s6s10;s7s15;s2s3s12;s8s17;s7s8;s9;s10;s11;s4;s12;s13;s13;s13;s14;s14;s14;s15;s15;s5;s5;s6;s6;s7;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.390856 0.000000 5.334062 2.274131 0.000000 2.898002 3.300240 2.952568 0.000000 3.433184 5.247220 5.453345 3.766977 0.000000 2.296944 2.872397 4.462556 3.351722 3.517258 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4.395951 3.228134 4.760950 3.871876 2.499651 4.257624 0.000000 5.660139 5.502273 3.434591 3.454469 3.110555 5.163468 7.585051 8.609397 2.593357 3.191637 1.545797 4.440825 0.000000 6.014349 7.445077 5.653443 4.342033 3.109361 5.367113 8.826195 10.124441 2.551834 3.973364 1.547876 5.744783 2.554494 0.000000 4.006939 3.183335 3.347311 2.461916 6.236241 5.757000 2.556577 3.787041 4.977608 3.827423 5.070701 1.568033 5.330389 6.446572 0.000000 1.274957 4.593821 4.584359 2.511945 3.060630 1.370284 5.566137 7.560184 2.589038 1.573481 3.985545 3.120299 4.703825 5.099468 4.408885 0.000000 4.870311 3.109141 4.024697 3.834968 7.517870 6.760245 1.404615 2.312628 6.356617 5.066748 6.503225 2.593085 6.607769 7.914823 1.499361 5.448922 0.000000 4.139392 1.400463 1.250113 2.486093 5.194108 5.010968 3.799530 4.804176 4.386829 3.099798 4.568036 1.528268 4.214829 6.113364 2.528418 3.967278 3.088990 0.000000 6.252322 3.713775 4.555740 4.996719 8.643886 8.063694 2.218472 1.405924 7.486711 6.254475 7.441185 3.775386 7.357549 8.838436 2.648181 6.770875 1.398805 3.855990 0.000000 6.104754 4.081315 5.761338 5.837331 9.320352 8.096515 1.391158 1.347202 8.299331 6.865164 8.633341 4.463999 8.687861 10.076900 3.700959 6.898078 2.261008 4.734451 2.186541 0.000000 3.524666 6.254682 5.224601 2.921784 2.097569 3.004424 7.232435 8.968872 1.110849 2.185023 2.169156 4.328280 3.521635 2.684545 5.260197 2.678953 6.672834 5.133431 7.876037 8.592291 0.000000 3.142485 3.592295 2.786670 2.096011 2.588947 2.790684 5.714599 7.245850 2.172188 1.108384 2.994061 2.657431 3.005463 4.399834 4.143609 2.188485 5.216802 2.674942 6.287477 6.910905 3.062139 0.000000 4.759501 5.671938 4.003112 2.474832 3.475257 4.904663 6.759907 7.978401 2.150327 2.765614 1.106806 3.795407 2.149014 2.172641 4.310530 4.116120 5.778019 4.297523 6.682291 7.976003 2.486073 3.307657 0.000000 2.640984 4.421914 3.886056 1.030879 4.199673 3.943135 4.590926 6.261536 2.818866 2.065739 3.242705 2.052566 4.117622 4.452566 2.530401 2.671148 3.949419 3.359277 5.178450 5.933285 2.813108 2.959142 2.618523 0.000000 2.356647 2.424718 3.291517 2.157677 5.172320 4.014430 2.911314 4.798092 4.272385 2.749513 4.980087 1.110345 5.255815 6.432174 2.189623 2.776962 2.797297 2.138922 4.089159 4.199800 4.622868 2.911627 4.626801 2.521802 0.000000 6.081156 5.981497 4.011501 4.227654 2.830333 5.159332 8.351044 9.427096 2.889670 3.615610 2.214204 5.174760 1.109410 2.856398 6.234740 4.981792 7.463031 4.819772 8.231876 9.450773 3.865449 3.238810 3.094728 4.933136 5.863406 0.000000 6.606187 6.140358 3.911482 4.192589 4.115844 6.240914 8.121804 8.925229 3.543829 4.184598 2.184881 5.116498 1.105664 2.760387 5.764577 5.722998 7.016185 4.830488 7.612942 9.153789 4.339481 4.044621 2.503084 4.773724 6.041246 1.775392 0.000000 5.276586 4.452840 2.337560 2.954716 3.494814 5.045053 6.708503 7.653280 2.875484 2.883493 2.204391 3.641736 1.103070 3.520547 4.578716 4.425804 5.739896 3.188400 6.442029 7.750583 3.880598 2.479905 2.473422 3.798281 4.485890 1.805172 1.779282 0.000000 5.884362 7.935622 6.338461 4.544993 3.429030 5.340514 8.956755 10.384793 2.775412 4.210700 2.212555 6.011417 3.528217 1.107458 6.623150 5.085619 8.119170 6.623892 9.123769 10.255257 2.439295 4.859016 2.546203 4.411367 6.607721 3.875388 3.786690 4.385256 0.000000 6.890351 7.907589 5.941191 4.923511 4.136965 6.409304 9.252587 10.353632 3.515958 4.796556 2.192870 6.253055 2.801848 1.105051 6.771143 6.040038 8.219188 6.532238 9.011627 10.441347 3.688582 5.162045 2.503303 5.032752 7.060976 3.211246 2.550468 3.790585 1.786279 0.000000 6.463755 7.900404 6.106827 5.031487 2.857984 5.412721 9.565589 10.905284 2.875087 4.378741 2.212201 6.398772 2.825235 1.108365 7.270582 5.410279 8.709881 6.630536 9.649356 10.819666 3.110776 4.639419 3.109009 5.249989 7.010645 2.678461 3.107972 3.864277 1.793392 1.779178 0.000000 4.821063 3.643117 3.167232 2.699140 6.355319 6.335533 3.443348 4.145548 5.037459 4.130343 4.785896 2.184577 4.922467 6.099966 1.103683 5.021417 2.136291 2.749054 2.802002 4.385208 5.385798 4.400841 3.929962 2.836370 3.091212 5.914397 5.161679 4.208821 6.361486 6.254847 6.977267 0.000000 3.727890 4.125532 4.275851 2.593680 6.310252 5.677761 2.876308 4.355651 4.969002 3.945824 5.158453 2.156921 5.720153 6.398359 1.110608 4.308894 2.152973 3.458530 3.343234 4.103367 5.011787 4.524043 4.323441 2.205079 2.526567 6.646041 6.172448 5.132411 6.387494 6.763103 7.282557 1.779795 0.000000 4.867856 5.950835 4.663046 4.067820 1.030415 3.311788 8.195928 9.692870 2.106500 2.812331 2.759651 5.058202 2.742693 3.408934 6.413848 3.609660 7.625623 5.002072 8.652805 9.409161 2.972068 2.505469 3.740855 4.675885 5.360451 2.185618 3.752481 3.065868 3.997485 4.292240 3.031418 6.461359 6.657806 0.000000 5.054120 7.191518 5.954270 4.602447 1.028362 3.392542 8.945746 10.605649 2.112062 3.386847 2.886673 5.850858 3.568471 2.878900 7.063289 3.862786 8.400652 6.164263 9.530135 10.251983 2.339199 3.601126 3.852407 4.876575 6.107064 3.192523 4.426812 4.186070 3.068495 3.925143 2.380211 7.126233 7.052254 1.681766 0.000000 2.590955 6.151796 6.365006 4.572424 3.622677 1.020890 7.151974 9.250961 3.905604 3.428400 5.463121 5.096356 6.181834 6.254912 6.392545 2.069587 7.288006 5.780455 8.622363 8.420462 3.798419 3.747880 5.839800 4.657610 4.540338 6.154497 7.256930 6.057726 6.124940 7.317019 6.273938 7.073319 6.230704 4.224513 4.150635 0.000000 3.225316 5.913522 5.484017 3.963898 1.838908 1.047934 7.510177 9.403212 2.512231 2.532041 4.009526 4.808161 4.607961 4.739159 6.210716 2.051480 7.314307 5.244193 8.563847 8.801360 2.719911 2.699177 4.632970 4.270354 4.630509 4.436435 5.685822 4.651541 4.807339 5.801225 4.617368 6.637943 6.201442 2.421136 2.455965 1.828262 0.000000 4.036515 3.554465 5.169833 4.386887 7.661539 6.144141 1.020040 3.237926 6.688086 5.230983 7.302691 3.173000 7.613345 8.703951 2.852249 4.965776 2.162125 3.955935 3.207529 2.159873 6.852190 5.449171 6.737193 4.362947 2.542531 8.316362 8.260897 6.790576 8.761426 9.238480 9.396884 3.894626 2.946639 7.898849 8.560104 6.386736 6.938782 0.000000 6.950891 4.200466 4.565015 5.306676 8.895272 8.632033 3.283813 2.176688 7.706645 6.613967 7.439064 4.243172 7.239661 8.779925 3.081375 7.339015 2.238340 4.145105 1.088160 3.219039 8.146473 6.612549 6.643852 5.531297 4.778297 8.151929 7.339563 6.349648 9.131816 8.822098 9.613226 2.822172 3.823777 8.843792 9.746740 9.275786 9.029156 4.248124 0.000000 6.594280 4.770400 6.657839 6.692077 10.045387 8.593930 2.185816 2.167809 9.094296 7.614510 9.542383 5.315301 9.619419 10.991078 4.683418 7.470329 3.301591 5.585919 3.245251 1.087391 9.356603 7.645996 8.923988 6.764945 4.880086 10.335784 10.137739 8.675511 11.139032 11.407841 11.704200 5.436778 4.995203 10.149573 10.986463 8.808272 9.366528 2.596852 4.238222 0.000000 5.480966 0.995842 2.400182 4.415127 6.642188 6.227705 4.147587 4.612987 6.115350 4.791749 6.349405 3.271095 5.720887 7.880819 3.976465 5.388023 3.803836 1.971438 4.113420 4.598270 6.931310 4.108054 6.193093 5.258546 3.405783 6.115584 6.279500 4.632265 8.476903 8.278288 8.271671 4.253007 4.989789 6.269140 7.649553 6.864010 6.496365 4.415499 4.439001 5.250088 0.000000 0.5999317 0.1746077 0.1561643 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= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11599 LenP2D= 36699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.98D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -967.565245259114 -967.715064454650 -0.149819195536 -967.818607101642 -0.103542646992 -967.081092703184 0.737514398457 -967.992256476308 -0.911163773123 -968.048708050233 -0.056451573925 -968.054057780070 -0.005349729837 -968.054306889736 -0.000249109666 -968.054344233474 -0.000037343738 -968.054352248912 -0.000008015439 -968.054122573098 0.000229675814 -968.054122846932 -0.000000273834 -968.054122805987 0.000000040945 -968.054122943944 -0.000000137957 -968.054122958748 -0.000000014804 -968.054122959209 -0.000000000461 -968.054122959251 -0.000000000042 -968.054122959274 -0.000000000023 -968.054122959 18 9.650284982906e+02 -5.628832599965e+03 2.011895448700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654950. IVT= 197712 IEndB= 197712 NGot= 2818572288 MDV= 2386091671 LenX= 2386091671 LenY= 2386032666 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24635872e+00 -7.21757010e-01 9.38196438e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005706507 -0.026057520 -0.045939511 0.005785852 -0.026466295 0.018053493 -0.003754243 0.035791458 0.009254630 -0.008317862 0.019165844 0.001642105 0.002006760 -0.010431757 0.003809132 -0.000849783 -0.008498218 0.004137111 0.009541540 -0.037821839 0.002392245 0.031769926 0.014368724 0.011121111 -0.005598779 0.003718565 0.000359049 -0.015636903 -0.004978442 -0.014889069 0.012520051 0.008352502 0.001379921 0.010249593 0.010002415 -0.013386090 0.003450720 0.004815304 -0.002075989 0.001406703 -0.004744012 -0.003348250 0.016892623 0.009021366 0.002623255 -0.024201437 0.008807727 0.053079617 -0.078748358 0.018403980 -0.026474718 0.006650981 -0.007880172 -0.022244949 0.014726940 0.042910442 0.004830376 0.025529977 -0.037861324 0.009035511 0.002039749 -0.003456641 -0.006496209 0.003891505 0.006458279 0.004468347 0.006720751 0.002734243 -0.003439489 -0.002727520 -0.002652400 -0.009261917 0.002137420 -0.010988899 0.006414958 -0.005636772 -0.004115627 0.006211336 -0.002491971 0.005289203 0.000295923 0.007643591 0.000322395 0.002172551 -0.003254174 -0.003548350 -0.007306580 -0.000540844 0.005510577 -0.000471263 -0.005895293 -0.002336544 0.004854229 -0.003024056 0.002131422 0.001571397 -0.005871241 -0.004068568 -0.005932212 0.001892051 0.000281178 0.012305199 -0.008537559 -0.004891746 -0.006490098 0.000298442 -0.006202907 -0.002993534 0.001836145 0.003268050 -0.001424252 -0.003465836 -0.004076397 -0.000972543 -0.001776216 0.004753606 -0.000324382 0.004401176 -0.002890485 0.001576351 0.003229844 0.007860865 0.011883207 0.078748358 0.014962393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -968.101136940525 -968.101172559689 -0.000035619164 -968.101172530316 0.000000029373 -968.101172770501 -0.000000240185 -968.101172829745 -0.000000059244 -968.101172850372 -0.000000020627 -968.101172850832 -0.000000000460 -968.101172850836 -0.000000000004 -968.101172850846 -0.000000000010 -968.101172851 9 9.635501310790e+02 -5.549590603921e+03 1.973659133510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654950. IVT= 197712 IEndB= 197712 NGot= 2818572288 MDV= 2386091671 LenX= 2386091671 LenY= 2386032666 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814199 -18.772216 -18.731199 -14.047838 -14.009119 -14.003191 -13.997326 -13.977521 -10.039751 -9.996359 -9.952814 -9.948679 -9.946087 -9.944685 -9.937226 -9.925236 -9.905181 -9.902952 -9.889756 -9.874642 -1.021038 -0.940771 -0.939541 -0.926046 -0.850424 -0.833449 -0.811415 -0.791825 -0.733402 -0.713614 -0.679308 -0.646099 -0.618479 -0.614863 -0.586026 -0.554815 -0.541936 -0.529668 -0.524199 -0.507667 -0.483398 -0.480363 -0.469090 -0.458989 -0.448464 -0.424854 -0.415370 -0.414368 -0.409805 -0.399890 -0.394990 -0.388843 -0.379704 -0.374409 -0.366791 -0.359965 -0.357528 -0.349962 -0.344856 -0.343811 -0.335690 -0.331253 -0.321340 -0.312186 -0.303319 -0.288163 -0.284996 -0.279765 -0.240182 -0.237006 -0.224981 -0.221932 -0.206696 -0.204267 -0.196214 -0.184836 -0.060531 -0.021628 -0.011905 0.024656 0.033193 0.036447 0.054601 0.065759 0.076170 0.086987 0.094007 0.106110 0.109981 0.113675 0.121415 0.121994 0.128106 0.137894 0.140893 0.144863 0.147021 0.151505 0.153492 0.158335 0.162388 0.167776 0.172096 0.175697 0.182147 0.184698 0.192433 0.199011 0.204429 0.211617 0.212650 0.218081 0.229620 0.236529 0.248710 0.251882 0.258904 0.264104 0.279725 0.285149 0.294115 0.297206 0.301096 0.304380 0.314150 0.321892 0.329193 0.333664 0.338190 0.342413 0.351503 0.360175 0.370058 0.378083 0.379974 0.391570 0.393390 0.408725 0.417014 0.427681 0.440166 0.440990 0.449778 0.454676 0.463263 0.470147 0.472716 0.480472 0.486227 0.493554 0.500017 0.508560 0.519892 0.525389 0.539311 0.554093 0.558662 0.565526 0.569727 0.587098 0.593452 0.613259 0.627743 0.636768 0.658062 0.675250 0.694538 0.708682 0.715129 0.739454 0.759364 0.787224 0.802659 0.806632 0.814530 0.826563 0.832215 0.842480 0.848619 0.857784 0.872533 0.882992 0.893741 0.903981 0.917052 0.929878 0.943517 0.954804 0.960462 0.998755 1.004177 1.008489 1.020959 1.034288 1.054304 1.066581 1.074263 1.082866 1.099102 1.124307 1.126508 1.145783 1.153555 1.154970 1.180955 1.198238 1.220744 1.240676 1.250036 1.297772 1.318953 1.353780 1.367005 1.383964 1.408976 1.441298 1.472197 1.492667 1.635928 1.647264 1.687415 1.776498 22.379965 22.431759 22.461182 22.489080 22.543228 22.596926 22.627767 22.640467 22.652239 22.669644 22.678529 22.684311 31.467593 31.470317 31.482724 31.520767 31.555919 41.454050 41.551596 41.558703 29.115839 29.116713 29.117996 22.044469 22.049072 22.044890 22.047568 22.048237 15.956758 15.957760 15.957356 15.959710 15.957394 15.955787 15.956169 15.956351 15.954757 15.959039 15.956950 15.956386 2.509056 2.766534 2.542075 1.805946 1.785831 1.792088 2.096765 2.070560 1.556810 1.471455 1.653227 1.682316 1.638154 1.331054 1.502189 1.692182 1.786717 1.500453 1.552892 1.403938 1.373337 1.323663 1.369679 1.395647 1.341492 1.792430 1.340396 1.418021 1.552170 1.393653 1.506300 1.527928 1.296232 1.384043 1.500211 1.452164 1.513127 1.672427 1.341518 1.823709 1.091331 1.875113 1.552144 1.343576 1.320388 1.206158 1.377016 2.334821 1.638926 2.407748 1.819459 1.894950 2.229381 1.946174 1.342783 1.867510 2.291781 2.106407 1.780642 1.735929 1.394798 1.467983 1.318541 1.440858 1.108834 1.395423 1.230055 1.308774 1.282913 1.357275 1.395247 1.398321 1.238206 1.507074 1.659558 1.422044 1.454351 1.394427 1.550792 1.505826 1.534428 1.768452 1.308766 1.286206 1.507269 1.396434 1.555335 1.430245 1.621743 1.455002 1.370784 1.143738 1.772835 1.842454 1.660161 1.535675 1.393337 1.750032 1.691960 1.710047 1.677426 1.490183 1.531046 1.765079 1.811066 1.640551 1.805603 1.647637 1.701241 1.731280 1.647193 1.677297 1.760493 1.737932 1.927718 1.710761 2.125892 2.468401 1.949044 2.239870 2.262913 2.268507 2.128104 2.546253 2.120599 2.683561 2.316792 2.274835 2.375396 2.985272 2.541798 2.697833 2.341943 2.158779 2.280729 2.173523 2.068421 2.106217 2.243999 2.373792 2.059892 2.328505 2.407230 2.344695 2.116945 2.250088 2.456571 2.494200 2.415235 2.543214 2.301022 2.681304 2.709569 2.832940 2.806181 2.772855 2.679802 2.639487 2.778029 2.734994 2.500040 2.927100 2.775994 2.903799 2.933894 2.660252 3.010022 2.644579 2.999527 2.845480 2.930900 2.894086 2.930962 2.936621 2.763088 2.847430 2.861312 2.859112 2.726262 2.862734 2.843244 2.789062 2.740380 2.863514 2.866038 2.942123 2.783405 2.785746 2.875104 2.977257 2.988089 2.993789 2.878816 3.196267 3.568941 3.360174 3.463132 3.901203 4.664504 3.994363 5.140835 5.061348 57.409744 57.407152 57.404126 57.397364 57.410027 57.396201 57.410455 57.395124 57.392024 57.388950 57.380042 57.384858 80.072436 80.071301 80.073611 80.072774 80.072041 105.854093 105.840518 105.844650 9.635501310790D+02 PT10227.300S 2017-07-16T02:35:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.231907 -0.405095 -0.182681 -0.304495 -0.524843 -0.581324 -0.372038 -0.041647 -0.243573 -0.278718 0.000803 -0.107905 -0.770550 -0.746199 -0.613769 0.204893 0.409694 0.142093 -0.490994 -0.293603 0.252994 0.246402 0.223591 0.272712 0.243647 0.186310 0.224378 0.264016 0.224325 0.229333 0.197687 0.273336 0.226793 0.239940 0.275811 0.320768 0.310398 0.313428 0.271470 0.256768 0.377750 0.00000 -14.00319 -13.99733 -13.97752 -10.03975 -9.99636 -9.95281 -9.94868 -9.94609 -9.94468 -9.93723 -9.92524 -9.90518 -9.90295 -9.88976 -9.87464 -1.02104 -0.94077 -0.93954 -0.92605 -0.85042 -0.83345 -0.81142 -0.79183 -0.73340 -0.71361 -0.67931 -0.64610 -0.61848 -0.61486 -0.58603 -0.55482 -0.54194 -0.52967 -0.52420 -0.50767 -0.48340 -0.48036 -0.46909 -0.45899 -0.44846 -0.42485 -0.41537 -0.41437 -0.40980 -0.39989 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0.78722 0.80266 0.80663 0.81453 0.82656 0.83222 0.84248 0.84862 0.85778 0.87253 0.88299 0.89374 0.90398 0.91705 0.92988 0.94352 0.95480 0.96046 0.99876 1.00418 1.00849 1.02096 1.03429 1.05430 1.06658 1.07426 1.08287 1.09910 1.12431 1.12651 1.14578 1.15356 1.15497 1.18096 1.19824 1.22074 1.24068 1.25004 1.29777 1.31895 1.35378 1.36700 1.38396 1.40898 1.44130 1.47220 1.49267 1.63593 1.64726 1.68741 1.77650 22.37997 22.43176 22.46118 22.48908 22.54323 22.59693 22.62777 22.64047 22.65224 22.66964 22.67853 22.68431 31.46759 31.47032 31.48272 31.52077 31.55592 41.45405 41.55160 41.55870 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81420 -18.77222 -18.73120 -14.04784 -14.00912 -14.00319 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13250 0.85924 0.96874 0.85696 1.06469 1.27337 1.04466 0.30051 0.42799 0.36482 1.13238 0.85934 0.95566 0.89070 1.16181 1.20824 1.07161 0.39082 0.44601 0.28749 1.13253 0.85914 0.97622 0.85506 1.11041 1.03742 1.22882 0.35471 0.27025 0.40618 1.15933 0.83091 0.82500 0.83468 0.90951 1.20575 0.93508 0.10503 0.42434 0.11860 1.15937 0.83107 0.83039 0.81589 0.95747 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-0.000018594 -0.000013982 0.000062142 -0.000020552 -0.000014429 -0.000020370 0.000002254 0.000045885 -0.000003558 -0.000003788 -0.000007344 -0.000064850 0.000000024 -0.000008652 0.000079891 -0.000056192 0.000051180 -0.000013542 0.000019209 -0.000015763 0.000105378 -0.000051117 0.000054072 0.000015514 0.000012509 0.000003725 0.000010977 -0.000008536 0.000000513 -0.000024462 0.000006858 0.000005067 -0.000050486 0.000018312 0.000007093 0.000021581 0.000010373 0.000017592 -0.000013112 0.000019956 -0.000015804 -0.000002891 -0.000009801 -0.000013909 0.000001397 0.000003479 -0.000023976 0.000000187 0.000001069 0.000007628 -0.000009512 0.000024930 -0.000007202 0.000000454 -0.000009718 -0.000001433 0.000011123 -0.000031348 -0.000012810 -0.000009503 0.000021713 -0.000002328 0.000001643 0.000008074 -0.000003624 -0.000006720 -0.000006975 -0.000003249 -0.000001647 -0.000004396 -0.000010349 0.000006492 -0.000004066 0.000002175 -0.000002211 0.000000201 -0.000001974 -0.000008906 -0.000001637 -0.000007272 0.000005229 -0.000003113 -0.000009188 0.000008073 -0.000001542 -0.000002526 -0.000007004 0.000010260 0.000002297 -0.000013219 0.000011214 -0.000002211 -0.000006897 0.000009992 0.000010828 -0.000032882 0.000022637 0.000008419 0.000001965 -0.000004336 -0.000007288 -0.000000061 -0.000001601 0.000011365 -0.000002405 0.000000725 0.000012031 -0.000000228 0.000004645 -0.000000173 262.16009999999983 AuxInfo=1/0/N:13,14,15,19,20,11,17,12,9,10,16,18,5,6,8,7,4,1,2,3/E:(1,2)/CRV:4.3,5.3,7.3,11.3,12.3,15.2,18.1,20.1/rA:41O1OO1NNNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s4s9;s9;s4;s11;s11;s12;s1s6s10;s7s15;s2s3s12;s8s17;s7s8;s9;s10;s11;s4;s12;s13;s13;s13;s14;s14;s14;s15;s15;s5;s5;s6;s6;s7;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000131779 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H21N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.16009999999983 0 1 AuxInfo=1/0/N:13,14,15,19,20,11,17,12,9,10,16,18,5,6,8,7,4,1,2,3/E:(1,2)/CRV:4.3,5.3,7.3,11.3,12.3,15.2,18.1,20.1/rA:41O1OO1NNNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s4s9;s9;s4;s11;s11;s12;s1s6s10;s7s15;s2s3s12;s8s17;s7s8;s9;s10;s11;s4;s12;s13;s13;s13;s14;s14;s14;s15;s15;s5;s5;s6;s6;s7;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18771.inp" -scrdir="/scratch/" chk=000131779-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000042 0.091592 0.026910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.079033e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1644.2802225927 242 564 242 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.16009999999983 AuxInfo=1/0/N:13,14,15,19,20,11,17,12,9,10,16,18,5,6,8,7,4,1,2,3/E:(1,2)/CRV:4.3,5.3,7.3,11.3,12.3,15.2,18.1,20.1/rA:41O1OO1NNNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s4s9;s9;s4;s11;s11;s12;s1s6s10;s7s15;s2s3s12;s8s17;s7s8;s9;s10;s11;s4;s12;s13;s13;s13;s14;s14;s14;s15;s15;s5;s5;s6;s6;s7;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.566733 0.000000 5.018826 2.318741 0.000000 2.778025 3.652525 2.926135 0.000000 4.301543 6.179781 5.040967 3.792075 0.000000 2.339073 5.541875 5.485909 3.741692 2.728541 0.000000 4.763286 3.396264 4.923948 4.544500 8.035859 6.802310 0.000000 6.906662 4.283087 5.615370 6.100041 9.683764 8.806056 2.259692 0.000000 3.629479 5.538594 4.324238 2.526578 1.502443 2.947505 6.988719 8.599264 0.000000 2.485366 4.113025 3.385321 1.472818 2.482607 2.479155 5.565318 7.256378 1.573177 0.000000 4.881017 5.897699 4.161864 2.916916 2.569670 4.492205 7.400827 8.695977 1.562195 2.629246 0.000000 2.999808 2.397475 2.502645 1.477765 4.939568 4.395951 3.228133 4.760950 3.871876 2.499651 4.257625 0.000000 5.660138 5.502272 3.434591 3.454469 3.110556 5.163468 7.585051 8.609396 2.593357 3.191637 1.545797 4.440825 0.000000 6.014348 7.445076 5.653443 4.342033 3.109361 5.367113 8.826194 10.124441 2.551834 3.973363 1.547875 5.744783 2.554494 0.000000 4.006939 3.183335 3.347311 2.461916 6.236242 5.757001 2.556577 3.787041 4.977608 3.827423 5.070701 1.568033 5.330388 6.446571 0.000000 1.274956 4.593820 4.584359 2.511945 3.060631 1.370284 5.566137 7.560184 2.589038 1.573481 3.985545 3.120299 4.703825 5.099468 4.408885 0.000000 4.870311 3.109141 4.024697 3.834968 7.517871 6.760245 1.404615 2.312627 6.356617 5.066748 6.503225 2.593085 6.607769 7.914823 1.499361 5.448922 0.000000 4.139392 1.400463 1.250112 2.486092 5.194108 5.010968 3.799530 4.804176 4.386828 3.099797 4.568036 1.528268 4.214829 6.113363 2.528418 3.967277 3.088990 0.000000 6.252322 3.713775 4.555739 4.996719 8.643886 8.063693 2.218472 1.405924 7.486711 6.254474 7.441185 3.775386 7.357548 8.838435 2.648180 6.770874 1.398804 3.855990 0.000000 6.104754 4.081315 5.761338 5.837331 9.320352 8.096515 1.391158 1.347203 8.299331 6.865164 8.633341 4.463999 8.687861 10.076899 3.700960 6.898078 2.261008 4.734451 2.186541 0.000000 3.524666 6.254682 5.224601 2.921785 2.097568 3.004424 7.232435 8.968872 1.110849 2.185023 2.169155 4.328280 3.521635 2.684544 5.260197 2.678953 6.672834 5.133431 7.876037 8.592291 0.000000 3.142485 3.592295 2.786670 2.096011 2.588947 2.790685 5.714599 7.245850 2.172187 1.108385 2.994060 2.657431 3.005462 4.399833 4.143610 2.188486 5.216802 2.674941 6.287477 6.910905 3.062139 0.000000 4.759500 5.671938 4.003113 2.474832 3.475257 4.904663 6.759907 7.978401 2.150327 2.765614 1.106806 3.795407 2.149014 2.172641 4.310529 4.116120 5.778019 4.297522 6.682290 7.976003 2.486073 3.307657 0.000000 2.640984 4.421914 3.886057 1.030880 4.199674 3.943136 4.590926 6.261536 2.818866 2.065740 3.242706 2.052566 4.117622 4.452565 2.530401 2.671149 3.949419 3.359277 5.178449 5.933285 2.813109 2.959143 2.618523 0.000000 2.356647 2.424718 3.291517 2.157677 5.172321 4.014430 2.911313 4.798092 4.272385 2.749513 4.980087 1.110345 5.255815 6.432174 2.189624 2.776962 2.797298 2.138922 4.089159 4.199800 4.622868 2.911628 4.626801 2.521803 0.000000 6.081156 5.981497 4.011502 4.227655 2.830333 5.159333 8.351044 9.427095 2.889670 3.615610 2.214203 5.174760 1.109409 2.856397 6.234740 4.981792 7.463032 4.819772 8.231875 9.450773 3.865448 3.238810 3.094728 4.933136 5.863406 0.000000 6.606187 6.140358 3.911482 4.192590 4.115844 6.240914 8.121804 8.925229 3.543829 4.184598 2.184882 5.116498 1.105665 2.760387 5.764577 5.722999 7.016186 4.830487 7.612942 9.153789 4.339481 4.044621 2.503084 4.773724 6.041247 1.775392 0.000000 5.276585 4.452839 2.337560 2.954716 3.494814 5.045053 6.708503 7.653279 2.875483 2.883493 2.204391 3.641736 1.103070 3.520547 4.578716 4.425804 5.739896 3.188400 6.442029 7.750583 3.880598 2.479904 2.473422 3.798281 4.485890 1.805171 1.779282 0.000000 5.884362 7.935621 6.338462 4.544993 3.429030 5.340514 8.956755 10.384793 2.775412 4.210700 2.212555 6.011418 3.528217 1.107458 6.623150 5.085619 8.119171 6.623892 9.123769 10.255257 2.439295 4.859016 2.546203 4.411367 6.607721 3.875388 3.786691 4.385257 0.000000 6.890351 7.907588 5.941192 4.923512 4.136964 6.409304 9.252587 10.353632 3.515958 4.796555 2.192870 6.253055 2.801848 1.105051 6.771143 6.040038 8.219188 6.532237 9.011626 10.441347 3.688581 5.162044 2.503303 5.032752 7.060976 3.211245 2.550469 3.790585 1.786279 0.000000 6.463755 7.900405 6.106828 5.031488 2.857985 5.412722 9.565589 10.905284 2.875088 4.378742 2.212201 6.398773 2.825236 1.108365 7.270583 5.410279 8.709882 6.630536 9.649355 10.819667 3.110776 4.639419 3.109010 5.249990 7.010646 2.678461 3.107973 3.864277 1.793393 1.779178 0.000000 4.821063 3.643116 3.167232 2.699140 6.355319 6.335533 3.443348 4.145547 5.037459 4.130342 4.785897 2.184577 4.922466 6.099966 1.103683 5.021417 2.136292 2.749054 2.802002 4.385208 5.385799 4.400841 3.929962 2.836369 3.091212 5.914397 5.161679 4.208821 6.361486 6.254847 6.977267 0.000000 3.727889 4.125531 4.275851 2.593679 6.310252 5.677761 2.876308 4.355651 4.969001 3.945823 5.158453 2.156921 5.720153 6.398358 1.110608 4.308894 2.152974 3.458529 3.343234 4.103367 5.011787 4.524043 4.323441 2.205078 2.526567 6.646040 6.172448 5.132410 6.387494 6.763102 7.282557 1.779795 0.000000 4.867855 5.950835 4.663046 4.067821 1.030415 3.311789 8.195928 9.692870 2.106500 2.812332 2.759650 5.058202 2.742693 3.408934 6.413848 3.609660 7.625623 5.002072 8.652805 9.409161 2.972067 2.505469 3.740856 4.675885 5.360451 2.185619 3.752482 3.065868 3.997484 4.292239 3.031418 6.461359 6.657806 0.000000 5.054120 7.191518 5.954271 4.602447 1.028362 3.392543 8.945746 10.605649 2.112062 3.386848 2.886672 5.850859 3.568472 2.878900 7.063290 3.862786 8.400652 6.164263 9.530135 10.251984 2.339199 3.601126 3.852407 4.876576 6.107064 3.192523 4.426812 4.186070 3.068494 3.925142 2.380211 7.126233 7.052254 1.681766 0.000000 2.590955 6.151796 6.365005 4.572423 3.622677 1.020890 7.151973 9.250960 3.905604 3.428400 5.463121 5.096355 6.181834 6.254912 6.392545 2.069587 7.288006 5.780455 8.622362 8.420462 3.798419 3.747880 5.839800 4.657610 4.540337 6.154497 7.256931 6.057726 6.124939 7.317019 6.273938 7.073319 6.230703 4.224513 4.150635 0.000000 3.225316 5.913522 5.484016 3.963898 1.838908 1.047935 7.510177 9.403212 2.512231 2.532041 4.009525 4.808161 4.607960 4.739159 6.210715 2.051480 7.314307 5.244193 8.563846 8.801360 2.719910 2.699177 4.632970 4.270354 4.630509 4.436436 5.685822 4.651541 4.807338 5.801224 4.617369 6.637943 6.201441 2.421135 2.455965 1.828262 0.000000 4.036515 3.554465 5.169833 4.386886 7.661539 6.144141 1.020039 3.237926 6.688085 5.230983 7.302691 3.172999 7.613344 8.703950 2.852249 4.965776 2.162124 3.955936 3.207529 2.159873 6.852190 5.449171 6.737192 4.362947 2.542531 8.316362 8.260897 6.790575 8.761426 9.238480 9.396885 3.894625 2.946638 7.898849 8.560104 6.386736 6.938781 0.000000 6.950891 4.200467 4.565016 5.306677 8.895273 8.632034 3.283813 2.176688 7.706645 6.613967 7.439065 4.243173 7.239661 8.779925 3.081375 7.339016 2.238340 4.145106 1.088161 3.219040 8.146473 6.612549 6.643852 5.531297 4.778298 8.151929 7.339563 6.349648 9.131817 8.822098 9.613227 2.822173 3.823778 8.843792 9.746741 9.275786 9.029156 4.248123 0.000000 6.594281 4.770401 6.657839 6.692077 10.045388 8.593931 2.185817 2.167809 9.094296 7.614511 9.542384 5.315301 9.619420 10.991078 4.683419 7.470330 3.301591 5.585919 3.245251 1.087391 9.356604 7.645997 8.923988 6.764945 4.880087 10.335785 10.137739 8.675511 11.139032 11.407841 11.704201 5.436778 4.995203 10.149573 10.986464 8.808272 9.366528 2.596852 4.238222 0.000000 5.480965 0.995842 2.400181 4.415127 6.642188 6.227705 4.147586 4.612987 6.115349 4.791749 6.349405 3.271094 5.720887 7.880818 3.976465 5.388022 3.803836 1.971438 4.113420 4.598270 6.931310 4.108053 6.193092 5.258545 3.405783 6.115584 6.279500 4.632265 8.476903 8.278288 8.271671 4.253007 4.989788 6.269140 7.649553 6.864010 6.496364 4.415499 4.439001 5.250089 0.000000 C12H21N5O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.16009999999983 AuxInfo=1/0/N:13,14,15,19,20,11,17,12,9,10,16,18,5,6,8,7,4,1,2,3/E:(1,2)/CRV:4.3,5.3,7.3,11.3,12.3,15.2,18.1,20.1/rA:41O1OO1NNNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s4s9;s9;s4;s11;s11;s12;s1s6s10;s7s15;s2s3s12;s8s17;s7s8;s9;s10;s11;s4;s12;s13;s13;s13;s14;s14;s14;s15;s15;s5;s5;s6;s6;s7;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5999318 0.1746078 0.1561643 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11599 LenP2D= 36699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.98D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -967.646556918629 -967.787931340502 -0.141374421873 -967.890328184779 -0.102396844276 -967.108576544164 0.781751640614 -968.033328603535 -0.924752059370 -968.080531414757 -0.047202811222 -968.100085917559 -0.019554502802 -968.100910180947 -0.000824263388 -968.100998074416 -0.000087893469 -968.101011617576 -0.000013543160 -968.101199008233 -0.000187390657 -968.101199476886 -0.000000468654 -968.101199433263 0.000000043624 -968.101199569289 -0.000000136026 -968.101199593331 -0.000000024042 -968.101199594155 -0.000000000824 -968.101199594274 -0.000000000119 -968.101199594318 -0.000000000044 -968.101199594 18 9.635500185893e+02 -5.549590342985e+03 1.973658902208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655354. IVT= 198116 IEndB= 198116 NGot= 2818572288 MDV= 2386091267 LenX= 2386091267 LenY= 2386032262 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469298. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 2.63D+02 6.87D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.31D+02 2.87D+00. 123 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 3.38D-01 7.67D-02. 123 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 2.03D-04 1.27D-03. 76 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.10D-08 1.56D-05. 5 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 2.27D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 7.22D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 575 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.235 -7.536 169.553 -3.497 2.095 129.596 339.618 -17.640 306.969 2.143 -1.839 225.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2792.800S 2017-07-16T02:41:46.000+02:00 -18.81420 -18.77222 -18.73121 -14.04784 -14.00912 -14.00320 -13.99735 -13.97752 -10.03975 -9.99637 -9.95282 -9.94868 -9.94610 -9.94468 -9.93722 -9.92523 -9.90518 -9.90295 -9.88975 -9.87464 -1.02104 -0.94077 -0.93955 -0.92605 -0.85043 -0.83345 -0.81142 -0.79183 -0.73340 -0.71361 -0.67931 -0.64610 -0.61848 -0.61486 -0.58603 -0.55482 -0.54194 -0.52967 -0.52420 -0.50767 -0.48340 -0.48036 -0.46909 -0.45899 -0.44847 -0.42486 -0.41537 -0.41437 -0.40981 -0.39989 -0.39499 -0.38885 -0.37970 -0.37441 -0.36679 -0.35997 -0.35753 -0.34996 -0.34486 -0.34381 -0.33569 -0.33125 -0.32134 -0.31219 -0.30332 -0.28816 -0.28499 -0.27977 -0.24018 -0.23701 -0.22498 -0.22194 -0.20670 -0.20427 -0.19621 -0.18485 -0.06053 -0.02164 -0.01190 0.02466 0.03319 0.03645 0.05460 0.06575 0.07617 0.08698 0.09400 0.10612 0.10998 0.11368 0.12141 0.12200 0.12811 0.13789 0.14089 0.14486 0.14702 0.15150 0.15350 0.15833 0.16239 0.16778 0.17210 0.17570 0.18214 0.18470 0.19244 0.19901 0.20442 0.21163 0.21264 0.21808 0.22962 0.23653 0.24871 0.25188 0.25891 0.26411 0.27974 0.28515 0.29412 0.29720 0.30110 0.30438 0.31414 0.32189 0.32919 0.33366 0.33819 0.34242 0.35151 0.36019 0.37007 0.37809 0.37998 0.39157 0.39339 0.40873 0.41702 0.42769 0.44016 0.44100 0.44978 0.45469 0.46326 0.47015 0.47271 0.48046 0.48622 0.49356 0.50000 0.50856 0.51990 0.52538 0.53931 0.55409 0.55865 0.56550 0.56972 0.58710 0.59344 0.61326 0.62773 0.63674 0.65805 0.67524 0.69453 0.70867 0.71512 0.73945 0.75936 0.78723 0.80266 0.80663 0.81452 0.82655 0.83220 0.84247 0.84862 0.85777 0.87252 0.88300 0.89373 0.90397 0.91705 0.92988 0.94351 0.95480 0.96046 0.99875 1.00417 1.00849 1.02095 1.03427 1.05430 1.06658 1.07426 1.08286 1.09910 1.12430 1.12651 1.14578 1.15355 1.15497 1.18095 1.19824 1.22075 1.24068 1.25003 1.29777 1.31893 1.35378 1.36699 1.38396 1.40897 1.44129 1.47220 1.49266 1.63592 1.64721 1.68742 1.77648 22.37996 22.43176 22.46118 22.48908 22.54323 22.59692 22.62776 22.64047 22.65224 22.66964 22.67853 22.68431 31.46759 31.47032 31.48272 31.52077 31.55589 41.45405 41.55159 41.55870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.293475 -0.404089 -0.230720 -0.348381 -0.658857 -0.602776 -0.413315 -0.078554 -0.161706 -0.212530 0.005385 -0.092196 -0.765106 -0.732883 -0.610098 0.154764 0.449440 0.169839 -0.480108 -0.240958 0.228068 0.248812 0.222392 0.259999 0.271070 0.171570 0.215300 0.311213 0.211464 0.228660 0.192827 0.262665 0.223370 0.286000 0.296863 0.309987 0.394617 0.315168 0.261735 0.254144 0.380404 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N N N N C C C C C C C C C C C C -0.293475 -0.023686 -0.230720 -0.088382 -0.075994 0.101828 -0.098147 -0.078554 0.066362 0.036281 0.227776 0.178873 -0.067023 -0.099932 -0.124062 0.154764 0.449440 0.169839 -0.218374 0.013186 0.00000 2.57220313e+00 7.47170115e-01 1.72794102e-01 2.17234507e+02 -7.53569437e+00 1.69553312e+02 -3.49709311e+00 2.09541033e+00 1.29595806e+02 -6.4176 -0.0008 -0.0006 -0.0006 3.1087 7.9520 17.0653 23.4383 34.6379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7091 23.2524 34.6226 50.1857 54.3373 69.3133 81.6468 86.3755 99.1913 111.8629 146.0165 193.3516 210.8413 233.3705 238.2383 242.4647 262.6392 266.8391 311.4331 314.1721 337.9155 339.7009 366.5948 396.4054 404.8775 432.7092 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