Gaussian 09 GINC-KIMIK2080 CBGUSER 000292364 EM64L-G09RevD.01 10-Apr-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 262.20139999999986 0 1 AuxInfo=1/0/N:11,6,21,19,20,17,13,18,14,15,12,7,9,16,10,5,8,4,2,3,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38O1NNNC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s1s3s7;s5;s3;s6;s9;s9;s10;s10;s4s12;s13;s16s17;s14;s15;s19s20;s6;s6;s7;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18306.inp" -scrdir="/scratch/" chk=000292364.chk nprocshared=4 mem=3GB #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 000292364 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 8 3 5 6 8 10 16 37 38 7 9 11 22 23 8 24 12 13 14 15 25 26 27 16 28 17 29 19 30 20 31 18 18 32 33 21 34 21 35 36 1.2054 1.438 1.4431 1.5004 1.4726 1.4411 1.4124 1.0098 1.0095 1.3629 1.4729 1.5237 1.115 1.1156 1.4665 1.0747 1.3984 1.4021 1.4099 1.4055 1.0973 1.0996 1.0965 1.411 1.0881 1.3995 1.0878 1.3939 1.0932 1.3973 1.0879 1.4138 1.3924 1.0911 1.0868 1.4001 1.09 1.3972 1.0893 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 8 16 16 37 2 2 7 2 2 2 11 11 22 5 5 8 1 1 3 5 5 12 3 3 14 6 6 6 25 25 26 9 9 16 9 9 17 10 10 19 10 10 20 4 4 12 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 5 6 6 8 10 10 37 38 38 7 9 9 11 22 23 22 23 23 8 24 24 3 7 7 12 13 13 14 15 15 25 26 27 26 27 27 16 28 28 17 29 29 19 30 30 20 31 31 12 18 18 18 32 32 17 33 33 21 34 34 21 35 35 20 36 36 105.3254 113.9703 117.266 108.8347 117.9156 122.8864 116.7786 116.7514 112.4253 110.9255 120.5019 128.4564 114.5003 107.8596 105.9304 110.1693 110.8291 107.2122 109.3373 128.6883 121.9527 122.1887 133.2798 104.4845 119.8653 119.155 120.9753 116.7816 122.6804 120.52 112.1035 111.4947 111.09 107.2668 107.4052 107.2291 119.194 120.1165 120.6895 119.3087 120.3435 120.3474 119.2287 120.1071 120.6518 119.2234 120.8182 119.9464 119.7908 120.0058 120.0743 120.9249 119.4826 119.5923 119.5216 120.3169 120.1587 120.6111 119.4879 119.901 120.6269 119.4577 119.9138 119.7734 120.0369 120.1881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 3 3 6 6 3 3 3 5 5 5 2 2 10 10 2 2 8 8 37 37 38 38 2 2 9 9 2 2 7 7 2 2 2 22 22 22 23 23 23 5 5 24 24 5 5 13 13 5 5 12 12 3 3 15 15 3 3 14 14 9 9 28 28 9 9 29 29 10 10 30 30 10 10 31 31 4 4 12 12 13 13 32 32 14 14 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 3 3 3 3 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 16 16 16 16 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 8 10 8 10 7 9 7 9 11 22 23 11 22 23 1 7 1 7 14 15 14 15 12 18 12 18 8 24 8 24 12 13 12 13 25 26 27 25 26 27 25 26 27 1 3 1 3 16 28 16 28 17 29 17 29 19 30 19 30 20 31 20 31 4 18 4 18 18 32 18 32 21 34 21 34 21 35 21 35 17 33 17 33 16 33 16 33 20 36 20 36 19 36 19 36 10.543 156.6381 140.4609 -73.444 -9.7138 173.8853 -137.6756 45.9235 -67.9883 55.0322 169.5692 55.6913 178.7118 -66.7513 174.4956 -7.693 30.4379 -151.7508 168.3538 -10.1107 -50.6002 130.9353 23.7268 -160.3994 160.8579 -23.2683 5.0209 -173.2845 -178.9396 2.755 50.0061 -130.7441 -125.6998 53.55 -63.5752 56.7062 176.2483 174.6589 -65.0597 54.4824 56.1672 176.4486 -64.0093 179.1169 1.6613 -2.442 -179.8976 179.5473 -0.4347 0.3114 -179.6706 -179.6152 0.1558 -0.374 179.397 -177.4564 3.8196 1.0433 -177.6807 176.9721 -4.2931 -1.4366 177.2982 175.6776 -0.1934 -4.3405 179.7885 0.3207 -179.8525 -179.4503 0.3765 0.1002 -179.8404 178.8171 -1.1235 0.6943 -179.7578 -178.0518 1.4961 -175.7197 3.6657 0.1424 179.5278 -0.2072 -179.5936 179.9662 0.5798 -0.8354 179.6221 179.105 -0.4376 0.4325 179.9744 -179.1134 0.4285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 211 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11328 LenP2D= 36387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.59D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00360 0.00414 0.00754 0.00846 0.01157 0.01220 0.01394 0.01528 0.01662 0.01748 0.01802 0.01921 0.01952 0.01960 0.01989 0.02027 0.02049 0.02068 0.02071 0.02094 0.02103 0.02109 0.02113 0.02127 0.02135 0.02143 0.02254 0.02330 0.02515 0.03223 0.04116 0.04402 0.05286 0.05545 0.05745 0.09674 0.13039 0.15400 0.15638 0.15954 0.15989 0.15995 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16005 0.16007 0.16031 0.16085 0.18273 0.21786 0.21962 0.21998 0.22013 0.22174 0.23225 0.23474 0.23534 0.24039 0.24504 0.24909 0.25027 0.25142 0.26374 0.29056 0.29913 0.31880 0.32131 0.32648 0.33212 0.33745 0.34010 0.34177 0.34390 0.34584 0.34694 0.34826 0.34907 0.35059 0.35089 0.35117 0.35162 0.35403 0.35592 0.36724 0.38152 0.38969 0.40647 0.41035 0.41494 0.41569 0.41857 0.43101 0.44338 0.44865 0.45012 0.45502 0.45773 0.45944 0.46032 0.46314 0.46505 0.49709 0.50846 0.88206 RFO step: Lambda=-4.60894604D-07. 1 2 3 0.00145508 0.00000109 0.00000000 0.00000122 0.00000105 0.00000105 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 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 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 2.39202 2.71175 2.68425 2.84003 2.74251 2.69060 2.63690 1.91941 1.91930 2.61536 2.78910 2.91232 2.08372 2.08239 2.75833 2.05382 2.67926 2.68536 2.68410 2.68486 2.08660 2.08545 2.08829 2.68807 2.07330 2.66752 2.06787 2.66542 2.06349 2.66585 2.06909 2.69607 2.66208 2.07070 2.07278 2.67370 2.07045 2.67272 2.07106 2.06985 1.84734 2.00477 2.08583 1.92390 2.10326 2.20945 2.11182 2.10712 2.06235 1.92415 2.11418 2.24459 1.98296 1.88021 1.85059 1.92991 1.93232 1.88340 1.91413 2.21202 2.15397 2.17132 2.29659 1.81445 2.10411 2.08705 2.09162 2.07846 2.10979 2.09478 1.93994 1.93967 1.91287 1.89459 1.88797 1.88728 2.10887 2.08236 2.09075 2.08256 2.09139 2.10909 2.08427 2.08422 2.11435 2.09075 2.08673 2.10493 2.10578 2.10418 2.07321 2.11438 2.08744 2.08135 2.09572 2.08964 2.09780 2.10998 2.07901 2.09419 2.10330 2.08391 2.09583 2.08304 2.10046 2.09965 0.03138 2.87034 2.37178 -1.07244 -0.03911 3.12510 -2.33454 0.82967 -1.06519 1.07898 3.09182 1.15924 -2.97978 -0.96694 3.08992 -0.01249 0.27385 -2.82856 2.77569 -0.38513 -0.72164 2.40072 0.02828 -3.10667 3.10257 -0.03238 0.03252 -3.02666 -3.13384 0.09016 0.65222 -2.52018 -2.46222 0.64857 -1.07151 1.04065 3.12565 3.09508 -1.07595 1.00905 1.00857 3.12074 -1.07745 -3.11034 -0.01197 -0.04786 3.05051 3.11281 0.02396 0.00210 -3.08675 -3.11292 0.04668 -0.00191 -3.12549 3.12919 0.01540 0.00666 -3.10713 3.14028 -0.04337 -0.02072 3.07881 -3.13261 0.00245 -0.04401 3.09105 -0.00292 -3.13730 3.12047 -0.01391 0.01242 -3.13411 3.12572 -0.02082 0.01590 3.13904 -3.08319 0.03996 3.12784 -0.00564 -0.00722 -3.14070 0.00756 3.14100 -3.14123 -0.00778 -0.01727 3.13345 3.12931 -0.00316 0.00295 3.13543 -3.12007 0.01241 0.00018 0.00008 0.00009 0.00017 -0.00013 -0.00005 -0.00002 -0.00008 -0.00008 0.00005 -0.00001 0.00005 0.00000 0.00003 -0.00002 -0.00007 0.00001 -0.00007 -0.00004 -0.00006 -0.00005 -0.00004 -0.00002 -0.00002 -0.00004 -0.00008 -0.00002 -0.00006 0.00001 -0.00005 -0.00001 0.00000 -0.00007 -0.00002 -0.00002 -0.00007 -0.00001 -0.00005 -0.00002 -0.00003 0.00001 -0.00008 0.00005 0.00001 0.00007 -0.00008 0.00000 0.00000 0.00000 -0.00009 0.00004 0.00005 0.00001 -0.00006 0.00004 0.00003 -0.00003 0.00000 0.00005 -0.00002 -0.00003 -0.00006 0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00006 0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00002 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00006 -0.00004 -0.00007 -0.00007 -0.00002 0.00003 -0.00001 -0.00001 0.00010 -0.00004 0.00004 0.00000 0.00001 -0.00006 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00022 0.00003 0.00004 0.00007 0.00001 0.00000 -0.00006 -0.00005 0.00021 -0.00016 -0.00005 -0.00001 0.00007 0.00001 -0.00004 0.00003 0.00001 -0.00009 0.00005 -0.00007 0.00008 -0.00001 0.00010 -0.00007 -0.00003 0.00001 -0.00003 0.00002 -0.00005 0.00002 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0.00007 0.00022 -0.00079 -0.00087 -0.00188 0.00030 0.00001 0.00176 0.00147 -0.00056 -0.00086 -0.00091 -0.00175 -0.00205 -0.00210 -0.00087 -0.00062 0.00009 0.00034 0.00266 0.00183 0.00155 0.00072 0.00016 0.00045 -0.00011 0.00017 -0.00071 -0.00036 -0.00041 -0.00006 -0.00093 -0.00068 -0.00126 -0.00101 -0.00099 -0.00085 -0.00081 -0.00038 -0.00023 -0.00019 -0.00043 -0.00029 -0.00025 0.00108 0.00081 0.00075 0.00048 -0.00003 0.00013 -0.00028 -0.00012 -0.00003 -0.00016 0.00021 0.00008 -0.00061 -0.00054 0.00021 0.00028 0.00037 0.00057 -0.00046 -0.00027 0.00048 0.00019 0.00030 0.00002 -0.00007 0.00017 0.00006 0.00030 0.00031 0.00009 0.00023 0.00002 0.00021 0.00032 0.00002 0.00013 -0.00033 -0.00056 -0.00005 -0.00028 -0.00001 0.00022 -0.00025 -0.00001 -0.00056 -0.00011 -0.00034 0.00011 0.00029 -0.00015 0.00018 -0.00026 0.00028 0.00020 0.00020 0.00059 -0.00028 -0.00014 -0.00017 -0.00016 -0.00017 -0.00001 0.00002 0.00012 0.00002 0.00004 -0.00010 -0.00014 0.00005 -0.00013 0.00000 -0.00006 -0.00010 -0.00012 -0.00002 0.00000 -0.00005 -0.00013 -0.00003 -0.00008 -0.00001 -0.00008 -0.00003 0.00002 -0.00010 -0.00004 -0.00002 -0.00011 -0.00001 -0.00006 -0.00003 -0.00005 0.00000 -0.00079 -0.00005 -0.00001 0.00021 -0.00034 -0.00009 -0.00002 0.00007 -0.00017 -0.00015 0.00033 0.00002 -0.00053 0.00045 0.00004 -0.00001 0.00004 0.00014 -0.00002 -0.00017 -0.00005 -0.00003 0.00006 -0.00006 0.00005 0.00001 -0.00014 0.00014 -0.00001 0.00000 -0.00005 -0.00004 0.00010 -0.00011 0.00010 0.00007 -0.00014 0.00005 -0.00002 -0.00005 0.00007 0.00000 -0.00005 0.00005 -0.00005 -0.00009 0.00015 0.00012 0.00008 -0.00020 0.00001 0.00005 -0.00006 0.00013 -0.00003 -0.00010 0.00002 -0.00003 0.00001 0.00007 -0.00010 0.00003 -0.00004 -0.00002 0.00006 0.00024 -0.00031 -0.00050 -0.00104 0.00043 0.00014 0.00162 0.00133 -0.00034 -0.00067 -0.00065 -0.00124 -0.00157 -0.00155 -0.00102 -0.00075 -0.00056 -0.00029 0.00240 0.00152 0.00185 0.00097 0.00037 0.00067 -0.00029 0.00001 -0.00092 -0.00020 -0.00061 0.00011 -0.00068 -0.00051 -0.00102 -0.00085 -0.00116 -0.00106 -0.00100 -0.00051 -0.00041 -0.00035 -0.00058 -0.00048 -0.00041 0.00131 0.00101 0.00062 0.00032 -0.00005 0.00033 -0.00022 0.00016 0.00003 -0.00003 0.00019 0.00013 -0.00068 -0.00051 0.00019 0.00036 0.00039 0.00074 -0.00050 -0.00015 0.00041 0.00012 0.00003 -0.00026 -0.00008 0.00011 -0.00002 0.00017 0.00036 0.00014 0.00018 -0.00004 0.00028 0.00039 -0.00007 0.00004 -0.00030 -0.00052 -0.00001 -0.00023 -0.00001 0.00021 -0.00020 0.00002 -0.00058 -0.00013 -0.00036 0.00009 0.00026 -0.00019 0.00014 -0.00031 2.39230 2.71195 2.68445 2.84062 2.74223 2.69046 2.63673 1.91924 1.91914 2.61535 2.78912 2.91244 2.08374 2.08243 2.75823 2.05368 2.67931 2.68523 2.68409 2.68480 2.08650 2.08533 2.08827 2.68807 2.07325 2.66739 2.06785 2.66534 2.06348 2.66576 2.06906 2.69610 2.66199 2.07067 2.07276 2.67359 2.07044 2.67265 2.07103 2.06979 1.84733 2.00397 2.08578 1.92389 2.10346 2.20910 2.11173 2.10710 2.06242 1.92398 2.11403 2.24492 1.98298 1.87968 1.85104 1.92995 1.93232 1.88344 1.91426 2.21199 2.15380 2.17127 2.29656 1.81452 2.10405 2.08710 2.09163 2.07832 2.10993 2.09477 1.93995 1.93962 1.91282 1.89469 1.88786 1.88738 2.10894 2.08222 2.09080 2.08253 2.09135 2.10917 2.08427 2.08417 2.11440 2.09070 2.08664 2.10508 2.10590 2.10426 2.07300 2.11439 2.08749 2.08129 2.09585 2.08961 2.09770 2.11000 2.07898 2.09419 2.10337 2.08381 2.09586 2.08299 2.10045 2.09971 0.03161 2.87004 2.37128 -1.07348 -0.03868 3.12524 -2.33292 0.83099 -1.06553 1.07831 3.09116 1.15800 -2.98135 -0.96849 3.08890 -0.01324 0.27329 -2.82886 2.77809 -0.38361 -0.71980 2.40168 0.02865 -3.10599 3.10228 -0.03236 0.03160 -3.02686 -3.13446 0.09027 0.65154 -2.52069 -2.46324 0.64772 -1.07267 1.03959 3.12465 3.09457 -1.07635 1.00871 1.00800 3.12026 -1.07787 -3.10904 -0.01096 -0.04725 3.05083 3.11276 0.02429 0.00188 -3.08659 -3.11289 0.04665 -0.00171 -3.12535 3.12851 0.01489 0.00685 -3.10677 3.14067 -0.04263 -0.02123 3.07866 -3.13219 0.00257 -0.04398 3.09079 -0.00301 -3.13719 3.12044 -0.01374 0.01278 -3.13398 3.12590 -0.02086 0.01618 3.13944 -3.08326 0.04000 3.12754 -0.00616 -0.00723 -3.14093 0.00755 3.14121 -3.14143 -0.00776 -0.01785 3.13331 3.12896 -0.00307 0.00321 3.13524 -3.11992 0.01210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000035 0.008797 0.001455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.367212e-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 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 8 3 5 6 8 10 16 37 38 7 9 11 22 23 8 24 12 13 14 15 25 26 27 16 28 17 29 19 30 20 31 18 18 32 33 21 34 21 35 36 1.2658 1.435 1.4204 1.5029 1.4513 1.4238 1.3954 1.0157 1.0157 1.384 1.4759 1.5411 1.1027 1.102 1.4596 1.0868 1.4178 1.421 1.4204 1.4208 1.1042 1.1036 1.1051 1.4225 1.0971 1.4116 1.0943 1.4105 1.092 1.4107 1.0949 1.4267 1.4087 1.0958 1.0969 1.4149 1.0956 1.4143 1.096 1.0953 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 5 2 2 8 16 16 37 2 2 7 2 2 2 11 11 22 5 5 8 1 1 3 5 5 12 3 3 14 6 6 6 25 25 26 9 9 16 9 9 17 10 10 19 10 10 20 4 4 12 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 5 6 6 8 10 10 37 38 38 7 9 9 11 22 23 22 23 23 8 24 24 3 7 7 12 13 13 14 15 15 25 26 27 26 27 27 16 28 28 17 29 29 19 30 30 20 31 31 12 18 18 18 32 32 17 33 33 21 34 34 21 35 35 20 36 36 105.8445 114.8646 119.509 110.2314 120.5078 126.5921 120.9986 120.729 118.164 110.2455 121.1336 128.6058 113.6153 107.7283 106.0309 110.5759 110.7139 107.911 109.6714 126.7392 123.4134 124.4075 131.5849 103.9605 120.5568 119.5789 119.8408 119.0869 120.8821 120.0219 111.1506 111.1348 109.5992 108.5522 108.1728 108.1333 120.8295 119.3106 119.7911 119.3217 119.828 120.8421 119.4201 119.4169 121.1433 119.7911 119.5611 120.6034 120.6522 120.5607 118.7861 121.1448 119.6015 119.2524 120.0757 119.7278 120.1949 120.8929 119.1184 119.9881 120.5102 119.3992 120.0821 119.3491 120.3477 120.3011 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 3 3 6 6 3 3 3 5 5 5 2 2 10 10 2 2 8 8 37 37 38 38 2 2 9 9 2 2 7 7 2 2 2 22 22 22 23 23 23 5 5 24 24 5 5 13 13 5 5 12 12 3 3 15 15 3 3 14 14 9 9 28 28 9 9 29 29 10 10 30 30 10 10 31 31 4 4 12 12 13 13 32 32 14 14 34 34 15 15 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 3 3 3 3 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 16 16 16 16 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 8 10 8 10 7 9 7 9 11 22 23 11 22 23 1 7 1 7 14 15 14 15 12 18 12 18 8 24 8 24 12 13 12 13 25 26 27 25 26 27 25 26 27 1 3 1 3 16 28 16 28 17 29 17 29 19 30 19 30 20 31 20 31 4 18 4 18 18 32 18 32 21 34 21 34 21 35 21 35 17 33 17 33 16 33 16 33 20 36 20 36 19 36 19 1.7978 164.4585 135.893 -61.4463 -2.2407 179.0551 -133.7593 47.5364 -61.0306 61.8207 177.1481 66.4196 -170.7291 -55.4017 177.0392 -0.7158 15.6903 -162.0647 159.0356 -22.0663 -41.3472 137.5509 1.6201 -177.9988 177.7639 -1.855 1.8633 -173.4147 -179.5561 5.166 37.3694 -144.3954 -141.0748 37.1603 -61.3929 59.6251 179.0866 177.3349 -61.6471 57.8144 57.787 178.805 -61.7335 -178.2094 -0.6859 -2.7423 174.7812 178.3508 1.3728 0.1203 -176.8577 -178.3572 2.6748 -0.1093 -179.0773 179.2896 0.8825 0.3818 -178.0253 179.9247 -2.4851 -1.1874 176.4028 -179.4851 0.1404 -2.5216 177.104 -0.1676 -179.7541 178.7896 -0.7969 0.7117 -179.5715 179.0905 -1.1927 0.911 179.854 -176.6536 2.2894 179.2121 -0.3231 -0.4138 -179.949 0.4331 179.966 -179.979 -0.446 -0.9893 179.5333 179.2964 -0.181 0.1692 179.6469 -178.7666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20139999999986 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3.664514 2.568451 4.950301 0.000000 4.868521 2.547430 3.053906 6.322438 3.174485 1.541134 3.907603 3.889405 3.749304 3.726777 0.000000 6.003430 3.033324 4.384284 2.448350 2.513211 3.352306 3.752353 4.770026 1.417803 5.408487 4.351251 0.000000 5.581169 3.731964 4.725890 4.249265 2.503655 4.179345 3.132711 4.498202 1.421033 6.083257 4.402702 2.456530 0.000000 3.003530 3.743869 2.451710 8.946657 4.725095 4.246899 4.461539 3.098994 6.137645 1.420362 4.497383 6.741126 7.136307 0.000000 4.320385 2.919650 2.474346 7.244807 4.219825 3.267885 4.594764 3.748420 5.324487 1.420768 4.279432 5.411130 6.623036 2.460763 0.000000 7.335112 4.429019 5.793352 1.395388 3.821566 4.548466 4.978785 6.115904 2.469963 6.817922 5.401431 1.422467 2.853913 8.153171 6.756544 0.000000 6.976697 4.915374 6.038478 3.733216 3.793546 5.171415 4.509784 5.888198 2.444702 7.348753 5.426477 2.817794 1.411590 8.467309 7.746422 2.456494 0.000000 7.746827 5.203765 6.491930 2.450924 4.311909 5.331732 5.275457 6.578814 2.836277 7.671700 5.861333 2.452223 2.456421 8.919877 7.814880 1.426701 1.408714 0.000000 4.276483 4.906910 3.739611 9.903468 6.010448 5.241025 5.825599 4.469898 7.379585 2.444392 5.550411 7.836282 8.453829 1.410480 2.824071 9.237220 9.751964 10.107886 0.000000 5.285009 4.317117 3.757725 8.410803 5.627371 4.486415 5.931916 4.944242 6.725043 2.449548 5.369843 6.736819 8.029254 2.832432 1.410706 8.041783 9.138042 9.155308 2.442088 0.000000 5.277125 5.148094 4.258448 9.677518 6.398560 5.347884 6.459524 5.245505 7.642529 2.834752 5.930256 7.846292 8.855684 2.457753 2.452828 9.199820 10.060626 10.223596 1.414863 1.414341 0.000000 5.105024 2.117479 2.733172 5.846424 3.411304 1.102657 4.349583 4.094644 4.070418 2.800543 2.187558 4.104506 5.236540 3.934107 2.609637 5.285165 6.190366 6.220041 4.679967 3.641051 4.567257 0.000000 5.580831 2.094668 3.373744 4.331453 2.728972 1.101954 4.008333 4.369363 2.745946 4.056465 2.188779 2.636410 3.815174 5.294594 4.024611 3.655087 4.562206 4.505170 6.255094 5.228395 6.235639 1.782561 0.000000 2.898894 3.349559 3.339335 6.505317 2.212719 4.574373 1.086833 2.249208 2.969860 4.667498 4.812293 4.211635 3.107965 5.347596 5.616954 5.256616 4.401813 5.323317 6.711755 6.931897 7.412423 5.410250 4.908798 0.000000 4.917402 2.838734 3.448607 6.126871 2.938119 2.195977 3.604879 3.916017 3.290702 4.419124 1.104180 4.119944 3.622123 5.176848 5.106010 5.048676 4.633488 5.256148 6.357590 6.294892 6.848797 3.108902 2.533162 4.334560 0.000000 4.303509 2.824781 2.772595 7.286163 3.545207 2.195319 3.928487 3.544394 4.437345 3.262692 1.103572 5.178131 5.078259 3.726842 4.063708 6.331362 6.233743 6.783246 4.781184 5.039495 5.352612 2.555166 3.109136 4.843073 1.792342 0.000000 5.921642 3.488009 4.048831 6.603093 4.172605 2.176886 4.996377 4.976000 4.534665 4.508997 1.105075 4.934001 5.125808 5.218027 4.861823 5.818744 5.967744 6.278659 6.101375 5.792636 6.358146 2.508296 2.535178 5.883786 1.789282 1.788343 0.000000 5.934684 2.773873 4.096136 2.690867 2.723577 3.110428 3.974462 4.719827 2.176442 4.889569 4.404064 1.097145 3.446122 6.285672 4.651567 2.185848 3.914041 3.448911 7.252546 5.906533 7.103908 3.604503 2.459018 4.601758 4.444256 5.163082 4.962438 0.000000 5.173944 4.001565 4.721619 5.343467 2.715022 4.522422 2.896830 4.236593 2.182583 6.133170 4.452214 3.446954 1.094271 7.013947 6.886011 3.948090 2.184910 3.449309 8.388239 8.282995 8.957830 5.606023 4.386473 2.667636 3.547842 4.949095 5.246499 4.347334 0.000000 2.429923 4.054615 2.665065 9.365149 4.783372 4.636820 4.260250 2.838511 6.235992 2.175625 4.607650 7.041457 7.058484 1.091953 3.445654 8.441581 8.439954 9.055442 2.185157 3.924150 3.451902 4.541981 5.705483 5.019156 5.113998 3.714087 5.399871 6.739197 6.770390 0.000000 4.782980 2.606410 2.705612 6.255434 3.863872 2.939187 4.501721 3.985907 4.741494 2.179990 4.246597 4.593456 6.117105 3.448878 1.094915 5.879452 7.119057 7.031417 3.917907 2.182114 3.446903 2.336462 3.434857 5.510269 5.004623 4.312150 4.801641 3.728316 6.539289 4.343472 0.000000 7.611806 5.855696 6.891570 4.614046 4.673825 6.088554 5.205886 6.606316 3.437959 8.243661 6.150960 3.913550 2.172877 9.286820 8.733510 3.445289 1.095768 2.166516 10.608799 10.131546 10.998596 7.139126 5.521891 4.934400 5.245701 6.917676 6.654734 5.009761 2.513933 9.165193 8.154347 0.000000 8.828613 6.278311 7.582768 2.691654 5.408712 6.327309 6.350293 7.670102 3.933135 8.744850 6.821447 3.447989 3.447844 10.004745 8.836031 2.188745 2.177583 1.096869 11.178586 10.154021 11.256580 7.182611 5.437702 6.338506 6.200025 7.779196 7.144861 4.358908 4.352901 10.148492 8.013619 2.495856 0.000000 4.729551 5.864182 4.615572 10.956348 6.891036 6.188078 6.568528 5.149814 8.297140 3.433912 6.322653 8.839485 9.296329 2.166533 3.919661 10.246190 10.628364 11.062079 1.095634 3.436954 2.179877 5.663998 7.234276 7.382070 7.091874 5.444309 6.844394 8.299574 9.137997 2.508547 5.013277 11.439317 12.141126 0.000000 6.284870 4.970160 4.640814 8.448191 6.287740 5.024928 6.733641 5.868943 7.238514 3.439978 6.041993 7.043035 8.599480 3.928331 2.170052 8.258692 9.607647 9.470800 3.437920 1.095958 2.180686 4.089273 5.601174 7.733028 6.994097 5.847580 6.353562 6.110847 8.964672 5.019954 2.506433 10.640771 10.415941 4.346782 0.000000 6.273776 6.218472 5.353747 10.588067 7.484234 6.345409 7.547554 6.316844 8.707327 3.930065 6.905490 8.852312 9.936481 3.449039 3.445225 10.183048 11.125100 11.246368 2.183468 2.182499 1.095315 5.494780 7.200990 8.489022 7.860005 6.316732 7.244572 8.064917 10.050736 4.357610 4.352846 12.073101 12.265291 2.515891 2.516344 0.000000 8.389156 5.204163 6.553279 1.015706 5.076692 5.183416 6.311552 7.179874 4.077213 7.235217 6.362482 2.667336 4.851411 8.650666 6.751011 2.106807 4.558207 3.375705 9.498541 7.823172 9.144646 5.538000 4.234635 6.763764 6.339800 7.285630 6.625163 2.476536 5.930569 9.174683 5.707953 5.509461 3.704426 10.574713 7.756192 10.001569 0.000000 9.345802 6.305056 7.693614 1.015652 5.869705 6.250008 7.039141 8.128938 4.568872 8.564247 7.170600 3.370778 4.846921 9.951667 8.254751 2.104044 4.062945 2.663807 10.915468 9.407014 10.682765 6.795338 5.234672 7.294800 6.909047 8.166689 7.388825 3.702574 5.927170 10.351698 7.259341 4.771133 2.471300 11.967073 9.414591 11.584404 1.742708 0.000000 0.6607446 0.1675056 0.1486474 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= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11312 LenP2D= 36274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.16D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -895.850700496587 -895.651679700195 0.199020796392 -896.115947725167 -0.464268024973 -896.194044592496 -0.078096867328 -896.263652449190 -0.069607856694 -896.278934818024 -0.015282368834 -896.280321581038 -0.001386763015 -896.280504042974 -0.000182461935 -896.280532303270 -0.000028260296 -896.280527611060 0.000004692210 -896.280532211656 -0.000004600596 -896.280528695770 0.000003515886 -896.280533067794 -0.000004372024 -896.280533287372 -0.000000219578 -896.280533294569 -0.000000007197 -896.280533294806 -0.000000000237 -896.280533294824 -0.000000000017 -896.280533294834 -0.000000000010 -896.280533295 18 8.925298222066e+02 -5.244668396687e+03 1.876508969051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86009297e+00 1.73930857e+00 -3.65951508e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.055157802 -0.056946910 0.028683609 0.012676460 -0.011148561 -0.003316097 0.001468304 0.012307876 0.012542801 -0.001152573 -0.010953617 0.003427292 -0.005170918 0.020603417 -0.000017060 0.000461880 0.016325436 0.001702046 -0.016195804 -0.007048375 -0.001767577 0.049864623 0.047577153 -0.031202960 -0.015404973 -0.004042932 0.000235544 0.012109214 -0.015009379 -0.005723776 -0.000852739 -0.008005296 -0.004091028 0.004256833 0.004511005 -0.001434811 0.002355981 -0.009073404 -0.002438181 0.000882114 -0.010633774 -0.001972464 0.007938711 0.003121220 0.000139357 0.003519907 0.018228038 0.000933863 0.005903619 -0.009453544 -0.003465808 0.001896234 0.003906159 0.001115564 -0.008870557 -0.004351122 0.000513630 -0.000290626 0.009393950 0.001578628 -0.010249560 0.004398290 0.000118344 0.005520362 -0.003816174 0.003312388 -0.005503712 -0.004357255 -0.000995429 0.006523736 -0.004942763 0.003996015 0.004471872 -0.000893561 0.001525172 -0.003694458 -0.001326802 0.000835008 0.000148243 0.004565408 -0.003885727 -0.003435900 0.003125056 0.002240854 -0.002442828 -0.003474782 -0.001777281 0.001111543 0.001766178 -0.000979775 0.004634629 0.000606516 0.000440766 0.002310463 -0.001774640 -0.001234636 0.005979285 0.002673769 -0.000249570 -0.003061468 -0.002209030 -0.000464894 -0.000003697 0.004417697 0.000812244 -0.004951892 0.002827293 0.000017973 -0.009098926 0.006812206 0.003378050 0.011504422 0.002295256 -0.002532074 0.056946910 0.012294591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.295501093450 -896.295568030896 -0.000066937446 -896.295567421622 0.000000609274 -896.295568307052 -0.000000885430 -896.295568407949 -0.000000100897 -896.295568443135 -0.000000035186 -896.295568446498 -0.000000003363 -896.295568446534 -0.000000000036 -896.295568446553 -0.000000000019 -896.295568447 9 8.917853400486e+02 -5.223780153388e+03 1.866474524111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.718423 -14.071906 -14.063116 -14.018888 -9.987798 -9.963251 -9.956353 -9.951862 -9.945395 -9.930220 -9.913743 -9.910929 -9.910666 -9.907995 -9.907681 -9.904438 -9.904341 -9.902677 -9.900450 -9.897938 -9.893670 -0.970196 -0.912939 -0.852073 -0.811008 -0.775542 -0.760369 -0.738895 -0.696185 -0.676652 -0.674302 -0.667805 -0.656722 -0.592691 -0.579377 -0.568084 -0.557499 -0.550120 -0.526714 -0.510106 -0.484241 -0.477359 -0.468110 -0.446271 -0.442351 -0.436577 -0.411064 -0.407084 -0.403035 -0.395503 -0.391345 -0.382916 -0.382165 -0.375150 -0.368745 -0.361372 -0.352365 -0.341143 -0.336998 -0.327772 -0.323713 -0.321669 -0.316599 -0.311724 -0.303155 -0.296714 -0.278101 -0.261894 -0.233710 -0.225732 -0.204310 -0.193042 -0.183914 -0.175634 -0.075732 -0.037341 -0.036254 -0.029405 -0.011425 0.042221 0.047264 0.062364 0.081336 0.091151 0.093193 0.096345 0.099175 0.106572 0.110645 0.114241 0.127176 0.131207 0.133898 0.141470 0.143385 0.149520 0.153073 0.158349 0.160647 0.169258 0.174278 0.178844 0.179818 0.188073 0.196210 0.205689 0.212106 0.217913 0.222401 0.228014 0.233517 0.244018 0.249547 0.254615 0.262224 0.262977 0.280521 0.283252 0.288899 0.291892 0.298331 0.310154 0.313835 0.320977 0.324833 0.334435 0.339851 0.343953 0.349402 0.353856 0.359669 0.363697 0.369255 0.374135 0.376275 0.382284 0.384220 0.387507 0.394305 0.396007 0.406094 0.410918 0.416431 0.420124 0.423813 0.431786 0.435232 0.437354 0.450526 0.452875 0.464071 0.470089 0.472850 0.481638 0.490090 0.499248 0.518470 0.527338 0.541119 0.545462 0.558607 0.563357 0.568729 0.598413 0.608077 0.621266 0.627944 0.631284 0.634642 0.647841 0.661909 0.664871 0.681865 0.703610 0.705720 0.714249 0.722790 0.755727 0.770026 0.795033 0.814475 0.830363 0.857259 0.879607 0.885517 0.896990 0.911094 0.922985 0.928884 0.937918 0.940326 0.952160 0.959076 0.983166 0.988191 1.002001 1.018608 1.032434 1.041046 1.051514 1.063105 1.094293 1.097618 1.112996 1.128880 1.130486 1.143329 1.176290 1.187111 1.197609 1.227873 1.239921 1.270862 1.301880 1.327289 1.347164 1.363147 1.413430 1.463908 1.481526 1.517268 1.573812 1.715138 22.281459 22.320793 22.474149 22.514081 22.533683 22.547237 22.547904 22.560904 22.616362 22.633489 22.639953 22.660380 22.681112 22.696212 22.731650 22.772115 22.776382 31.483302 31.518545 31.547918 41.583678 29.117595 22.047021 22.045082 22.047059 15.957017 15.957463 15.953812 15.956464 15.957979 15.954158 15.955749 15.953662 15.955160 15.955266 15.955417 15.954547 15.955869 15.956226 15.954550 15.952567 15.956833 1.915349 2.565945 1.843070 1.799696 1.562119 1.666674 1.575950 1.613722 1.601807 1.644336 1.673999 1.756540 1.566917 1.481716 1.503134 1.528980 1.558046 1.573944 1.419921 1.343774 1.304128 1.468318 1.271535 1.386129 1.288604 1.311692 1.226201 1.393816 1.435032 1.395416 1.320983 1.360361 1.244279 1.305005 1.256618 1.127977 1.922615 1.280545 1.469499 1.275133 1.257953 1.345607 1.333499 1.361170 1.452002 1.512504 1.277916 1.286806 1.149855 1.455654 2.272431 1.483488 1.964758 1.611196 1.489367 1.402938 1.541360 1.842917 1.936143 1.291132 2.235457 1.318600 1.287484 1.471614 1.440342 1.557573 1.438464 1.373793 1.643760 1.267867 1.134863 1.219247 1.208905 1.226273 1.365992 1.478990 1.387763 1.187150 1.361848 1.534395 1.309754 1.465687 1.525470 1.673764 1.320768 1.109112 1.653266 1.781304 1.162848 1.655022 1.314036 1.407374 1.309542 1.314312 1.294116 1.287695 1.309918 1.292905 1.566631 1.452780 1.677351 1.606581 1.451846 1.373789 1.795873 1.929628 1.648944 1.746767 1.802828 1.844657 1.891997 2.027693 1.792204 1.891283 1.677335 1.467653 1.698283 1.750033 2.058112 2.007734 1.798282 1.923420 2.068438 1.936587 2.193382 2.078090 2.057381 1.744229 2.112529 2.421858 1.931702 1.909273 2.078855 2.382803 1.925286 2.083709 2.047868 2.554140 1.911216 2.028816 2.082331 2.170262 2.244222 2.297035 2.612629 2.262454 2.429396 2.815426 2.568349 2.311314 2.063656 2.058953 2.637047 2.639054 2.504324 2.399041 2.410687 2.370172 2.300150 2.662839 2.627481 2.572998 2.560936 2.732094 3.108692 2.905058 2.966266 2.873568 2.848769 2.930033 2.950309 2.895775 2.899844 2.929533 2.966406 2.918237 2.972536 2.942258 2.920010 2.887270 2.865414 2.747374 2.649772 2.743503 2.643726 2.697221 2.557966 2.645147 2.831578 2.749099 2.674166 2.718080 2.793530 2.711009 2.847867 2.773298 3.264980 3.522847 3.146680 3.684299 4.255740 5.183823 57.409228 57.409663 57.406490 57.407828 57.409344 57.408606 57.406114 57.405996 57.400123 57.391148 57.385650 57.394773 57.396750 57.398032 57.392923 57.381318 57.380217 80.071126 80.090252 80.050802 105.843819 8.917853400486D+02 PT4484S 2018-04-10T03:32:51.000+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 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.207595 -0.186854 -0.299522 -0.650245 0.375002 -0.386823 -0.569605 0.156693 0.400873 0.429747 -0.686938 -0.579984 -0.462948 -0.361893 -0.380018 0.423310 -0.200293 -0.409061 -0.227156 -0.219577 -0.256169 0.244653 0.244877 0.292330 0.243808 0.244194 0.224838 0.261738 0.259314 0.286020 0.261225 0.229601 0.232918 0.230517 0.227494 0.231458 0.292537 0.291535 0.00000 -9.96325 -9.95635 -9.95186 -9.94540 -9.93022 -9.91374 -9.91093 -9.91067 -9.90800 -9.90768 -9.90444 -9.90434 -9.90268 -9.90045 -9.89794 -9.89367 -0.97020 -0.91294 -0.85207 -0.81101 -0.77554 -0.76037 -0.73889 -0.69619 -0.67665 -0.67430 -0.66780 -0.65672 -0.59269 -0.57938 -0.56808 -0.55750 -0.55012 -0.52671 -0.51011 -0.48424 -0.47736 -0.46811 -0.44627 -0.44235 -0.43658 -0.41106 -0.40708 -0.40304 -0.39550 -0.39135 -0.38292 -0.38216 -0.37515 -0.36875 -0.36137 -0.35237 -0.34114 -0.33700 -0.32777 -0.32371 -0.32167 -0.31660 -0.31172 -0.30315 -0.29671 -0.27810 -0.26189 -0.23371 -0.22573 -0.20431 -0.19304 -0.18391 -0.17563 -0.07573 -0.03734 -0.03625 -0.02940 -0.01143 0.04222 0.04726 0.06236 0.08134 0.09115 0.09319 0.09635 0.09917 0.10657 0.11065 0.11424 0.12718 0.13121 0.13390 0.14147 0.14338 0.14952 0.15307 0.15835 0.16065 0.16926 0.17428 0.17884 0.17982 0.18807 0.19621 0.20569 0.21211 0.21791 0.22240 0.22801 0.23352 0.24402 0.24955 0.25462 0.26222 0.26298 0.28052 0.28325 0.28890 0.29189 0.29833 0.31015 0.31383 0.32098 0.32483 0.33444 0.33985 0.34395 0.34940 0.35386 0.35967 0.36370 0.36926 0.37414 0.37628 0.38228 0.38422 0.38751 0.39430 0.39601 0.40609 0.41092 0.41643 0.42012 0.42381 0.43179 0.43523 0.43735 0.45053 0.45287 0.46407 0.47009 0.47285 0.48164 0.49009 0.49925 0.51847 0.52734 0.54112 0.54546 0.55861 0.56336 0.56873 0.59841 0.60808 0.62127 0.62794 0.63128 0.63464 0.64784 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.71842 -14.07191 -14.06312 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85919 0.97265 0.85727 1.17007 1.12082 1.08841 0.33422 0.33241 0.39277 1.15941 0.83071 0.83505 0.81976 0.86219 1.06932 1.06102 0.07754 0.21344 0.24762 1.15927 0.83087 0.82346 0.78302 0.89687 0.96680 1.17811 0.09322 0.15521 0.41015 1.15902 0.83142 0.80985 0.75820 0.98047 0.97141 1.20524 0.22313 0.22654 0.53930 1.17438 0.81388 0.76695 0.35399 0.88410 0.87172 0.82085 -0.14188 -0.10325 0.18588 1.17433 0.81416 0.73530 0.66106 0.97611 0.88331 0.76922 0.20562 0.13384 0.05790 1.17425 0.81409 0.73830 0.59702 0.89248 0.91061 0.85573 0.12920 0.17682 0.26278 1.17453 0.81404 0.78839 0.21725 0.91746 0.80216 0.77700 0.07125 0.11586 0.16008 1.17434 0.81388 0.75427 0.42733 0.89675 0.91802 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0.51510 0.23268 0.51364 0.23206 0.50910 0.20768 0.50921 0.25908 0.50828 0.24914 0.50834 0.27130 0.51394 0.23691 0.51481 0.23307 0.50869 0.20155 0.51466 0.22898 0.51592 0.25964 0.51470 0.26348 0.51564 0.25685 0.51625 0.25936 0.51578 0.25584 0.49514 0.19593 0.49511 0.19587 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 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.260322 -0.176062 -0.296981 -0.704584 0.373378 -0.410847 -0.551269 0.161983 0.400876 0.455664 -0.660828 -0.589645 -0.454416 -0.370212 -0.385661 0.501483 -0.196013 -0.428679 -0.215934 -0.214226 -0.253997 0.252218 0.254298 0.283222 0.231708 0.242585 0.220362 0.249155 0.252117 0.289766 0.256365 0.224439 0.221820 0.227509 0.224392 0.228387 0.308929 0.309018 0.00000 1.85087325e+00 2.38233165e+00 -7.64934568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7045 6.0553 -1.9443 7.9107 -101.5614 -117.1709 -127.6205 -0.1718 6.3915 8.9074 13.8895 -1.7199 -12.1696 -0.1718 6.3915 8.9074 64.5479 62.0526 -1.1221 60.0719 64.3879 1.0714 -2.1692 0.4719 8.8273 2.5158 -6280.2079 -1542.1616 -679.5116 186.2309 26.8411 -42.3129 106.3309 -79.5088 -6.2998 -1283.3405 -1527.0158 -388.1466 146.6853 51.1113 -6.6402 0 -896.2955684 8.236E-9 5.182E-5 10.3265097,-1.2787268,-9.0477829,-0.127753,4.7518879,6.6224102 C01 [X(C17H17N3O1)] 1.8508732 2.3823316 -0.7649346 @ -0.000150236 -0.000085240 0.000056652 0.000008819 0.000011663 0.000203920 -0.000088905 -0.000089655 0.000010798 0.000026193 0.000053997 0.000016184 0.000172347 -0.000016630 0.000053968 0.000006068 0.000049625 -0.000141177 -0.000052762 -0.000063969 -0.000052841 0.000130037 0.000186833 -0.000064323 0.000025927 -0.000049423 0.000033833 0.000008372 0.000019897 -0.000071747 -0.000013727 -0.000060069 -0.000050555 0.000014269 0.000025056 -0.000041470 0.000022010 0.000058341 0.000005724 -0.000018177 0.000028141 0.000012486 -0.000055559 0.000000754 0.000041001 -0.000004446 0.000083101 -0.000006896 -0.000044067 0.000023745 0.000025308 -0.000030047 -0.000076461 0.000010024 0.000031052 0.000027989 0.000045708 -0.000010280 -0.000063220 -0.000001957 0.000022367 -0.000016716 -0.000045485 -0.000020533 -0.000016865 0.000044408 0.000024866 0.000024810 -0.000036123 -0.000041229 0.000052757 -0.000024476 -0.000025032 0.000037752 -0.000006187 0.000038260 0.000011224 0.000004238 0.000003861 -0.000027192 0.000014486 0.000021936 -0.000030383 0.000008481 0.000005698 0.000022669 0.000005088 0.000009132 -0.000012736 0.000006634 0.000004075 -0.000017056 -0.000026295 -0.000004237 0.000020331 0.000010902 -0.000020998 -0.000004565 -0.000008387 0.000009401 -0.000000714 0.000004642 0.000004817 -0.000017902 -0.000016587 0.000022220 -0.000023785 -0.000001041 0.000051136 -0.000052301 -0.000018239 -0.000082628 -0.000013804 -0.000000697 262.20139999999986 AuxInfo=1/0/N:11,6,21,19,20,17,13,18,14,15,12,7,9,16,10,5,8,4,2,3,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38O1NNNC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s1s3s7;s5;s3;s6;s9;s9;s10;s10;s4s12;s13;s16s17;s14;s15;s19s20;s6;s6;s7;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000292364 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:11,6,21,19,20,17,13,18,14,15,12,7,9,16,10,5,8,4,2,3,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38O1NNNC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s1s3s7;s5;s3;s6;s9;s9;s10;s10;s4s12;s13;s16s17;s14;s15;s19s20;s6;s6;s7;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21921.inp" -scrdir="/scratch/" chk=000292364-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 000292364 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000187 0.000054 0.031378 0.007578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.721133e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.2247317119 244 572 244 74 74 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 38 38 38 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 0 262.20139999999986 AuxInfo=1/0/N:11,6,21,19,20,17,13,18,14,15,12,7,9,16,10,5,8,4,2,3,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38O1NNNC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s1s3s7;s5;s3;s6;s9;s9;s10;s10;s4s12;s13;s16s17;s14;s15;s19s20;s6;s6;s7;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.578074 0.000000 2.405113 1.434999 0.000000 8.414234 5.324603 6.708461 0.000000 3.565147 1.420443 2.278141 4.961279 0.000000 4.736612 1.502879 2.476184 5.315238 2.525727 0.000000 2.487056 2.300791 2.293223 6.166683 1.383988 3.565606 0.000000 1.265802 2.367653 1.451274 7.192167 2.325087 3.602621 1.459643 0.000000 4.976532 2.522683 3.690760 3.745444 1.475928 3.102303 2.577376 3.769469 0.000000 3.031624 2.482111 1.423802 7.555027 3.616921 3.089925 3.664514 2.568451 4.950301 0.000000 4.868522 2.547430 3.053906 6.322437 3.174484 1.541134 3.907604 3.889405 3.749305 3.726777 0.000000 6.003430 3.033324 4.384285 2.448349 2.513211 3.352306 3.752353 4.770026 1.417803 5.408487 4.351251 0.000000 5.581169 3.731963 4.725890 4.249265 2.503654 4.179345 3.132711 4.498201 1.421032 6.083257 4.402702 2.456530 0.000000 3.003530 3.743870 2.451710 8.946657 4.725096 4.246899 4.461540 3.098994 6.137646 1.420363 4.497384 6.741127 7.136307 0.000000 4.320385 2.919650 2.474346 7.244807 4.219825 3.267885 4.594765 3.748420 5.324487 1.420768 4.279432 5.411130 6.623036 2.460763 0.000000 7.335113 4.429019 5.793353 1.395388 3.821566 4.548466 4.978786 6.115904 2.469963 6.817923 5.401431 1.422468 2.853913 8.153172 6.756544 0.000000 6.976696 4.915373 6.038478 3.733216 3.793545 5.171414 4.509784 5.888197 2.444701 7.348753 5.426476 2.817794 1.411590 8.467309 7.746422 2.456493 0.000000 7.746826 5.203764 6.491930 2.450925 4.311908 5.331732 5.275456 6.578813 2.836276 7.671699 5.861332 2.452223 2.456421 8.919876 7.814880 1.426700 1.408714 0.000000 4.276482 4.906910 3.739611 9.903468 6.010448 5.241026 5.825600 4.469898 7.379586 2.444393 5.550411 7.836283 8.453828 1.410479 2.824071 9.237220 9.751964 10.107885 0.000000 5.285009 4.317117 3.757724 8.410802 5.627371 4.486415 5.931917 4.944241 6.725043 2.449548 5.369843 6.736819 8.029253 2.832432 1.410705 8.041783 9.138042 9.155308 2.442089 0.000000 5.277124 5.148094 4.258447 9.677518 6.398560 5.347884 6.459524 5.245505 7.642529 2.834751 5.930256 7.846292 8.855684 2.457753 2.452827 9.199821 10.060625 10.223595 1.414863 1.414341 0.000000 5.105024 2.117480 2.733172 5.846423 3.411304 1.102657 4.349583 4.094644 4.070419 2.800544 2.187557 4.104506 5.236540 3.934107 2.609637 5.285165 6.190366 6.220040 4.679968 3.641051 4.567258 0.000000 5.580831 2.094668 3.373744 4.331452 2.728971 1.101954 4.008334 4.369363 2.745946 4.056465 2.188779 2.636410 3.815174 5.294594 4.024611 3.655087 4.562206 4.505170 6.255094 5.228394 6.235639 1.782560 0.000000 2.898894 3.349559 3.339335 6.505317 2.212720 4.574373 1.086832 2.249208 2.969861 4.667498 4.812293 4.211636 3.107965 5.347596 5.616954 5.256617 4.401814 5.323316 6.711755 6.931896 7.412422 5.410251 4.908798 0.000000 4.917402 2.838734 3.448607 6.126871 2.938119 2.195977 3.604879 3.916016 3.290702 4.419124 1.104180 4.119944 3.622123 5.176848 5.106010 5.048677 4.633488 5.256148 6.357590 6.294892 6.848796 3.108902 2.533162 4.334560 0.000000 4.303509 2.824781 2.772595 7.286163 3.545206 2.195319 3.928487 3.544393 4.437345 3.262691 1.103573 5.178131 5.078259 3.726842 4.063708 6.331363 6.233743 6.783246 4.781184 5.039494 5.352612 2.555167 3.109136 4.843073 1.792342 0.000000 5.921642 3.488009 4.048831 6.603093 4.172605 2.176886 4.996377 4.976000 4.534665 4.508996 1.105075 4.934001 5.125808 5.218027 4.861823 5.818744 5.967744 6.278658 6.101375 5.792635 6.358145 2.508295 2.535179 5.883786 1.789282 1.788343 0.000000 5.934683 2.773872 4.096136 2.690867 2.723576 3.110428 3.974462 4.719826 2.176442 4.889568 4.404064 1.097145 3.446121 6.285672 4.651567 2.185848 3.914040 3.448911 7.252546 5.906532 7.103907 3.604503 2.459018 4.601758 4.444255 5.163082 4.962437 0.000000 5.173944 4.001564 4.721619 5.343467 2.715022 4.522422 2.896830 4.236593 2.182583 6.133170 4.452215 3.446954 1.094271 7.013948 6.886011 3.948090 2.184909 3.449308 8.388239 8.282994 8.957829 5.606023 4.386473 2.667637 3.547842 4.949095 5.246499 4.347334 0.000000 2.429923 4.054615 2.665064 9.365148 4.783372 4.636820 4.260250 2.838511 6.235992 2.175625 4.607650 7.041457 7.058483 1.091953 3.445654 8.441581 8.439954 9.055441 2.185158 3.924150 3.451901 4.541981 5.705483 5.019155 5.113997 3.714086 5.399870 6.739197 6.770390 0.000000 4.782980 2.606410 2.705612 6.255434 3.863871 2.939187 4.501721 3.985907 4.741494 2.179989 4.246597 4.593456 6.117104 3.448878 1.094914 5.879453 7.119056 7.031417 3.917907 2.182113 3.446902 2.336462 3.434857 5.510268 5.004623 4.312150 4.801640 3.728316 6.539289 4.343471 0.000000 7.611806 5.855696 6.891570 4.614046 4.673825 6.088553 5.205886 6.606316 3.437958 8.243661 6.150960 3.913550 2.172877 9.286821 8.733510 3.445289 1.095768 2.166515 10.608799 10.131545 10.998596 7.139126 5.521891 4.934400 5.245701 6.917676 6.654735 5.009761 2.513933 9.165193 8.154347 0.000000 8.828613 6.278310 7.582768 2.691654 5.408711 6.327308 6.350292 7.670101 3.933135 8.744849 6.821446 3.447988 3.447844 10.004745 8.836030 2.188744 2.177583 1.096869 11.178586 10.154020 11.256580 7.182611 5.437701 6.338506 6.200025 7.779196 7.144861 4.358907 4.352900 10.148491 8.013619 2.495857 0.000000 4.729551 5.864183 4.615572 10.956348 6.891036 6.188079 6.568529 5.149814 8.297140 3.433913 6.322653 8.839486 9.296329 2.166533 3.919661 10.246191 10.628364 11.062078 1.095634 3.436955 2.179878 5.663998 7.234276 7.382070 7.091874 5.444308 6.844393 8.299574 9.137998 2.508548 5.013277 11.439317 12.141126 0.000000 6.284870 4.970160 4.640814 8.448190 6.287740 5.024928 6.733642 5.868942 7.238514 3.439978 6.041993 7.043035 8.599479 3.928331 2.170052 8.258692 9.607647 9.470800 3.437920 1.095958 2.180686 4.089273 5.601174 7.733028 6.994097 5.847580 6.353561 6.110847 8.964672 5.019954 2.506433 10.640771 10.415941 4.346783 0.000000 6.273775 6.218472 5.353746 10.588066 7.484234 6.345409 7.547554 6.316843 8.707327 3.930064 6.905490 8.852312 9.936480 3.449038 3.445225 10.183048 11.125099 11.246368 2.183468 2.182500 1.095315 5.494781 7.200990 8.489022 7.860004 6.316732 7.244572 8.064917 10.050736 4.357609 4.352846 12.073101 12.265290 2.515891 2.516344 0.000000 8.389156 5.204162 6.553279 1.015705 5.076692 5.183416 6.311553 7.179873 4.077213 7.235216 6.362482 2.667335 4.851410 8.650666 6.751011 2.106807 4.558206 3.375705 9.498542 7.823172 9.144647 5.538000 4.234634 6.763764 6.339800 7.285631 6.625163 2.476537 5.930569 9.174682 5.707954 5.509461 3.704424 10.574713 7.756193 10.001569 0.000000 9.345803 6.305056 7.693615 1.015652 5.869705 6.250008 7.039142 8.128938 4.568872 8.564247 7.170600 3.370778 4.846921 9.951668 8.254751 2.104044 4.062945 2.663808 10.915469 9.407013 10.682765 6.795338 5.234672 7.294801 6.909047 8.166689 7.388826 3.702575 5.927170 10.351698 7.259341 4.771133 2.471300 11.967073 9.414591 11.584404 1.742708 0.000000 C17H17N3O 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 0 262.20139999999986 AuxInfo=1/0/N:11,6,21,19,20,17,13,18,14,15,12,7,9,16,10,5,8,4,2,3,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:38O1NNNC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s1s3s7;s5;s3;s6;s9;s9;s10;s10;s4s12;s13;s16s17;s14;s15;s19s20;s6;s6;s7;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6607447 0.1675056 0.1486474 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= 12880 NPrTT= 66195 LenC2= 11312 LenP2D= 36274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.16D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -895.863525979218 -895.207857128311 0.655668850907 -895.965629077774 -0.757771949463 -896.267295880382 -0.301666802608 -896.281190527753 -0.013894647371 -896.294500718363 -0.013310190609 -896.295385209736 -0.000884491374 -896.295478446765 -0.000093237029 -896.295510772629 -0.000032325865 -896.295512209695 -0.000001437065 -896.295520000836 -0.000007791141 -896.295520163692 -0.000000162857 -896.295520299822 -0.000000136130 -896.295520436541 -0.000000136719 -896.295520463453 -0.000000026912 -896.295520465786 -0.000000002333 -896.295520465926 -0.000000000140 -896.295520465999 -0.000000000074 -896.295520466 18 8.917856195073e+02 -5.223780674136e+03 1.866474802451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085224. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 7.07D+02 1.36D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.80D+02 1.83D+00. 114 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 9.32D-01 6.33D-02. 114 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 4.61D-04 1.52D-03. 83 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 7.19D-08 1.99D-05. 11 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 5.54D-12 2.86D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.71D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 552 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.388 -0.294 223.293 3.364 6.135 114.564 559.602 -28.045 530.839 13.626 10.067 184.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3548.200S 2018-04-10T03:47:48.000+02:00 -18.71843 -14.07190 -14.06312 -14.01889 -9.98780 -9.96325 -9.95635 -9.95185 -9.94539 -9.93022 -9.91374 -9.91093 -9.91066 -9.90798 -9.90767 -9.90443 -9.90433 -9.90267 -9.90044 -9.89793 -9.89367 -0.97020 -0.91294 -0.85207 -0.81100 -0.77554 -0.76036 -0.73889 -0.69618 -0.67665 -0.67430 -0.66780 -0.65672 -0.59269 -0.57938 -0.56808 -0.55750 -0.55012 -0.52671 -0.51010 -0.48424 -0.47735 -0.46811 -0.44627 -0.44235 -0.43657 -0.41106 -0.40708 -0.40303 -0.39550 -0.39134 -0.38292 -0.38216 -0.37515 -0.36874 -0.36137 -0.35236 -0.34114 -0.33700 -0.32777 -0.32371 -0.32167 -0.31660 -0.31172 -0.30315 -0.29671 -0.27810 -0.26189 -0.23371 -0.22573 -0.20431 -0.19304 -0.18391 -0.17563 -0.07573 -0.03734 -0.03625 -0.02940 -0.01142 0.04222 0.04726 0.06237 0.08134 0.09115 0.09319 0.09635 0.09918 0.10658 0.11065 0.11424 0.12718 0.13121 0.13390 0.14148 0.14339 0.14952 0.15308 0.15835 0.16065 0.16926 0.17428 0.17885 0.17982 0.18808 0.19621 0.20569 0.21211 0.21792 0.22240 0.22802 0.23352 0.24403 0.24956 0.25463 0.26223 0.26298 0.28052 0.28325 0.28893 0.29190 0.29835 0.31017 0.31384 0.32099 0.32483 0.33444 0.33986 0.34396 0.34941 0.35386 0.35967 0.36370 0.36926 0.37414 0.37627 0.38228 0.38425 0.38754 0.39431 0.39601 0.40611 0.41092 0.41644 0.42017 0.42386 0.43179 0.43522 0.43736 0.45053 0.45288 0.46407 0.47009 0.47285 0.48165 0.49010 0.49925 0.51848 0.52734 0.54112 0.54547 0.55860 0.56336 0.56874 0.59841 0.60808 0.62127 0.62795 0.63127 0.63464 0.64784 0.66192 0.66487 0.68184 0.70362 0.70572 0.71424 0.72279 0.75573 0.77003 0.79503 0.81448 0.83037 0.85726 0.87960 0.88553 0.89699 0.91110 0.92299 0.92889 0.93792 0.94033 0.95216 0.95908 0.98316 0.98819 1.00200 1.01861 1.03243 1.04105 1.05152 1.06311 1.09430 1.09761 1.11300 1.12890 1.13050 1.14334 1.17629 1.18712 1.19762 1.22788 1.23993 1.27087 1.30189 1.32730 1.34717 1.36316 1.41343 1.46391 1.48153 1.51727 1.57381 1.71514 22.28146 22.32080 22.47415 22.51408 22.53369 22.54724 22.54791 22.56091 22.61636 22.63350 22.63996 22.66038 22.68112 22.69621 22.73165 22.77212 22.77638 31.48330 31.51855 31.54792 41.58368 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 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.260300 -0.176085 -0.297003 -0.704564 0.373418 -0.410813 -0.551275 0.161933 0.400898 0.455818 -0.660818 -0.589603 -0.454489 -0.370283 -0.385668 0.501455 -0.196015 -0.428647 -0.215917 -0.214250 -0.254001 0.252208 0.254287 0.283220 0.231703 0.242572 0.220357 0.249133 0.252138 0.289774 0.256347 0.224439 0.221801 0.227504 0.224396 0.228383 0.308931 0.309019 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 O N N N C C C C C C C C C C C C C C C C C -0.260300 -0.176085 -0.297003 -0.086614 0.373418 0.095682 -0.268055 0.161933 0.400898 0.455818 0.033813 -0.340470 -0.202351 -0.080509 -0.129321 0.501455 0.028423 -0.206846 0.011587 0.010146 -0.025618 0.00000 1.90640683e+00 -2.33051674e+00 7.87824638e-01 3.31387922e+02 -2.93810659e-01 2.23293278e+02 3.36432310e+00 6.13503493e+00 1.14564323e+02 -6.5946 -3.7620 0.0003 0.0005 0.0007 6.8639 30.9838 40.8329 45.8675 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9263 40.4094 45.8613 59.1432 75.8896 98.6289 104.8118 132.1887 200.2455 218.8419 224.0940 229.9200 245.5001 273.5042 290.7133 300.1758 376.6031 378.4315 379.6804 396.4616 410.3839 437.2670 456.7223 488.5495 506.4546 527.9566 570.5276 594.7629 612.6652 637.2052 657.3653 669.9381 687.4762 697.6260 701.8199 712.4440 754.3669 767.4686 794.3753 807.3701 810.0724 841.0220 871.9651 879.2919 891.7514 910.2054 948.7619 968.2164 970.7440 979.8704 981.8778 985.4573 989.3475 994.5710 1029.1896 1034.8090 1064.2481 1079.2181 1089.7096 1106.5603 1133.7738 1157.9591 1171.4945 1180.4962 1182.1155 1186.6249 1211.0094 1272.0393 1302.8745 1318.6642 1322.4817 1339.7238 1347.0338 1375.6593 1386.2812 1387.2133 1394.6556 1443.4574 1444.5949 1466.9998 1470.5138 1482.3148 1484.8092 1492.1714 1576.1138 1587.1918 1592.1348 1608.4833 1626.7339 1639.2041 1645.0831 2991.0241 3034.3691 3083.2436 3089.2749 3108.1785 3121.4035 3124.7222 3126.7117 3138.0700 3142.7147 3152.9133 3164.6128 3165.1380 3191.9067 3243.2921 3566.2136 3705.9790 4.0445 2.9659 4.1798 4.7634 5.0530 4.1145 3.3387 4.8964 1.2383 3.5935 4.8741 4.4132 6.0010 6.5389 2.5482 3.7185 1.2268 4.5458 1.0611 3.2543 2.9608 3.5883 4.4928 3.6315 3.6080 6.1411 4.2056 5.4603 6.3723 4.3681 7.0978 6.0147 4.0876 2.1938 1.9138 3.8814 2.1051 1.9444 1.6230 1.6492 1.5589 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