Gaussian 09 GINC-KIMIK2031 CBGUSER 000210098 EM64L-G09RevD.01 11-Nov-2017 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 292.20419999999984 0 1 AuxInfo=1/0/N:23,16,12,21,20,11,10,18,19,13,14,17,15,8,7,6,9,22,5,4,2,3,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:41OO1O1NNC3C3C3C3C3C3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s2s5s7;s6;s7;;s8;s8;;s12;s1s12;s13s15;s14s15;s10;s11s20;s1s3s15;s16;s5;s10;s12;s12;s11;s13;s14;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30337.inp" -scrdir="/scratch/" chk=000210098.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210098 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R42 R43 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 20 20 21 23 23 23 17 22 9 22 5 6 8 9 24 7 10 9 11 13 14 20 25 21 28 16 17 26 27 18 29 19 30 18 19 22 23 31 32 33 34 35 36 21 37 38 39 40 41 1.4636 1.3774 1.2047 1.2105 1.4448 1.4463 1.4598 1.455 1.0245 1.4224 1.395 1.4783 1.3905 1.4066 1.4041 1.3997 1.0873 1.3999 1.0913 1.5334 1.5246 1.108 1.1104 1.3938 1.09 1.395 1.0907 1.4052 1.4028 1.4828 1.5264 1.1086 1.108 1.1041 1.1045 1.0954 1.0949 1.4034 1.0922 1.0892 1.0967 1.0961 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 17 5 5 6 4 4 9 4 4 7 6 6 9 4 4 13 2 2 5 6 6 20 7 7 21 16 16 16 17 17 26 8 8 18 8 8 19 18 18 19 12 12 12 23 23 31 1 1 1 12 12 33 13 13 15 14 14 15 10 10 21 11 11 20 1 1 3 16 16 16 39 39 40 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 22 6 8 8 9 24 24 7 10 10 9 11 11 13 14 14 5 7 7 20 25 25 21 28 28 17 26 27 26 27 27 18 29 29 19 30 30 19 22 22 23 31 32 31 32 32 12 33 34 33 34 34 15 35 35 15 36 36 21 37 37 20 38 38 3 15 15 39 40 41 40 41 41 117.7088 105.2993 112.2097 119.6696 109.8386 112.8713 119.8334 109.7107 128.5877 121.4301 108.1361 120.6567 131.1852 116.4288 122.5627 120.947 121.7355 133.3635 104.8661 117.1572 121.4743 121.3617 118.1041 120.4461 121.4498 111.0933 110.4577 110.2189 109.8481 109.5708 105.5022 119.2642 120.4709 120.2596 119.3648 120.7151 119.9138 120.3072 118.0878 121.6042 111.4453 109.8674 110.0572 109.5954 109.658 106.0737 109.032 108.9483 100.9254 112.8094 113.4919 110.8884 120.0788 120.4588 119.4623 120.0323 120.3743 119.5921 121.7487 119.0416 119.2097 120.9018 119.6089 119.4891 121.7541 110.4046 127.8386 111.6173 111.7348 111.1839 107.3127 107.3351 107.4185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 22 22 22 17 17 6 6 8 8 5 5 8 8 5 5 6 6 4 4 24 24 4 4 10 10 4 4 7 7 6 6 11 11 6 6 9 9 4 4 14 14 4 4 13 13 6 6 25 25 7 7 28 28 17 17 17 26 26 26 27 27 27 16 16 16 26 26 26 27 27 27 8 8 29 29 8 8 30 30 19 19 22 22 18 18 22 22 18 18 19 19 12 12 12 31 31 31 32 32 32 10 10 37 37 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 17 17 17 22 22 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 20 20 20 20 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 12 33 34 3 15 9 24 9 24 7 10 7 10 13 14 13 14 2 7 2 7 9 11 9 11 20 25 20 25 2 5 2 5 21 28 21 28 18 29 18 29 19 30 19 30 21 37 21 37 20 38 20 38 23 31 32 23 31 32 23 31 32 1 33 34 1 33 34 1 33 34 15 35 15 35 15 36 15 36 13 35 13 35 14 36 14 36 1 3 1 3 39 40 41 39 40 41 39 40 41 11 38 11 38 81.4289 -42.0759 -158.8328 1.7716 -178.7886 -15.2172 -151.7845 -146.9764 76.4564 11.8504 -174.154 139.213 -46.7915 -78.1591 104.6714 157.7431 -19.4264 -169.2223 12.6558 -36.1275 145.7506 -4.2442 174.2331 -178.7454 -0.2681 -173.0886 5.975 0.2841 179.3478 177.1373 -5.0599 -1.1221 176.6807 0.2665 -179.6712 178.3436 -1.5942 -176.5185 2.6448 0.7001 179.8634 176.1507 -4.7636 -0.8938 178.1918 -0.3209 179.6617 -179.3856 0.5969 -0.3026 179.872 179.6346 -0.1909 179.625 57.9523 -58.4925 -58.2138 -179.8866 63.6687 57.979 -63.6938 179.8615 169.788 -69.0338 58.1623 47.2735 168.4517 -64.3522 -68.1882 52.9901 -179.8139 -0.057 179.8299 -179.2221 0.6648 0.4427 -179.98 -178.6504 0.9269 -0.3849 179.7272 179.9168 0.0288 0.1896 -179.391 179.8771 0.2965 -177.7924 1.6045 2.5134 -178.0897 -60.058 60.1125 -179.8801 61.7724 -178.0571 -58.0497 177.8287 -62.0007 58.0067 0.3401 -179.8342 -179.6423 0.1833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 246 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= 15225 NPrTT= 78352 LenC2= 11820 LenP2D= 36993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.71D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00317 0.00384 0.00416 0.00598 0.00891 0.00998 0.01216 0.01318 0.01614 0.01673 0.01732 0.01760 0.01893 0.02040 0.02047 0.02063 0.02069 0.02078 0.02086 0.02098 0.02107 0.02118 0.02122 0.02141 0.02158 0.02384 0.02418 0.03569 0.03680 0.04226 0.04840 0.04878 0.05074 0.05515 0.05562 0.05598 0.05983 0.08138 0.08285 0.11635 0.12050 0.12158 0.13685 0.13837 0.15263 0.15816 0.15993 0.15998 0.15999 0.16001 0.16009 0.16012 0.16043 0.16108 0.16155 0.21579 0.21927 0.21971 0.21994 0.22103 0.22655 0.22800 0.23135 0.23286 0.23978 0.24505 0.24780 0.24905 0.25087 0.25140 0.25236 0.27315 0.29213 0.29688 0.29943 0.30011 0.32365 0.32599 0.32755 0.32818 0.32887 0.33186 0.33265 0.33916 0.34067 0.34119 0.34201 0.34220 0.34257 0.34378 0.34569 0.34679 0.34836 0.34865 0.34931 0.35330 0.36579 0.37161 0.38326 0.39408 0.40350 0.41734 0.42207 0.43215 0.43908 0.44432 0.44927 0.45238 0.45530 0.45869 0.46697 0.46988 0.47772 0.50194 0.80337 1.00373 RFO step: Lambda=-7.10572917D-08. 1 2 0.00126504 0.00000099 0.00000048 0.00000023 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 R42 R43 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 A72 A73 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 D104 2.82175 2.64586 2.38628 2.37739 2.69358 2.66348 2.66787 2.68914 1.93089 2.69712 2.67598 2.79061 2.66258 2.69230 2.69152 2.66545 2.06372 2.66325 2.06864 2.92410 2.90013 2.09275 2.09080 2.65291 2.06820 2.65339 2.06535 2.68192 2.68348 2.81031 2.91788 2.09495 2.09621 2.08795 2.08438 2.06896 2.06577 2.69098 2.07059 2.06830 2.08987 2.09025 2.08848 2.03054 1.86319 2.10214 2.29435 1.95055 2.06543 2.16319 1.89573 2.27693 2.10943 1.90189 2.11345 2.26781 2.09717 2.09843 2.08689 2.17093 2.30525 1.80696 2.04715 2.13628 2.09955 2.06723 2.08725 2.12865 1.94734 1.91422 1.91320 1.90733 1.90550 1.87479 2.09244 2.09549 2.09428 2.09335 2.09753 2.09090 2.07828 2.06688 2.13798 1.95938 1.90973 1.91156 1.91099 1.91047 1.85900 1.93707 1.89700 1.81272 1.93806 1.94964 1.92506 2.10830 2.10665 2.06812 2.10696 2.09837 2.07761 2.13137 2.07118 2.08063 2.09685 2.09927 2.08698 2.14938 1.95253 2.18125 1.93667 1.93714 1.94320 1.87971 1.88211 1.88245 1.54408 -0.59210 -2.64165 0.03447 -3.11485 0.11035 2.79708 3.04606 -0.55040 -0.06994 3.02052 -2.97414 0.11631 -0.38377 2.71743 2.49356 -0.68843 3.03177 -0.10156 0.37505 -2.75827 0.00856 -3.14149 -3.08771 0.04543 -3.12327 -0.00379 -0.03814 3.08135 -3.07679 0.05561 0.07424 -3.07655 -0.01819 3.13454 3.11298 -0.01748 3.10961 -0.07935 0.00814 3.10237 -3.11981 -0.03523 -0.01837 3.06621 0.00589 -3.13901 -3.11409 0.02421 -0.01397 -3.14152 3.11621 -0.01134 -3.12469 1.03306 -0.99864 -1.00879 -3.13422 1.11726 1.04558 -1.07985 -3.11156 3.07838 -1.09264 1.06435 0.95847 3.07064 -1.05555 -1.08741 1.02476 -3.10144 0.00562 3.13064 -3.08864 0.03639 0.01495 3.13254 -3.06985 0.04775 -0.00914 -3.13452 -3.14133 0.01647 -0.00123 -3.11910 3.13056 0.01269 -3.10059 0.03310 0.05074 -3.09875 -1.04584 1.04360 3.14085 1.07887 -3.11488 -1.01763 3.11068 -1.08307 1.01419 0.02043 -3.13510 -3.11784 0.00981 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00002 0.00001 -0.00007 0.00000 -0.00002 0.00002 0.00004 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 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0.00003 -0.00007 0.00020 0.00009 0.00000 0.00015 -0.00013 0.00002 -0.00017 -0.00015 -0.00015 -0.00015 -0.00013 -0.00013 -0.00013 -0.00011 -0.00011 0.00011 -0.00005 0.00007 0.00011 -0.00005 0.00007 0.00005 -0.00011 0.00001 -0.00005 -0.00010 0.00008 0.00003 -0.00002 0.00008 -0.00001 0.00008 -0.00010 -0.00006 -0.00007 -0.00003 0.00013 0.00004 0.00011 0.00001 -0.00024 -0.00028 -0.00022 -0.00025 0.00013 0.00013 0.00014 0.00011 0.00011 0.00012 0.00011 0.00011 0.00012 0.00004 -0.00011 0.00014 -0.00001 0.00010 -0.00016 0.00004 0.00007 -0.00028 0.00011 0.00005 -0.00034 -0.00007 -0.00003 0.00001 0.00014 0.00001 -0.00009 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00005 0.00002 -0.00003 0.00001 -0.00006 0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00007 -0.00003 -0.00025 0.00025 0.00026 0.00058 -0.00004 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00005 0.00001 0.00003 0.00015 -0.00006 -0.00008 -0.00001 0.00005 -0.00005 -0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00004 0.00007 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00010 0.00010 0.00008 -0.00003 -0.00005 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00028 -0.00005 0.00007 0.00008 0.00012 0.00005 -0.00006 0.00002 0.00003 -0.00006 -0.00001 0.00007 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00000 0.00011 0.00000 -0.00011 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00073 0.00084 0.00077 -0.00054 -0.00031 -0.00028 0.00211 -0.00179 0.00059 0.00018 0.00011 0.00188 0.00181 0.00011 -0.00015 -0.00180 -0.00205 0.00076 0.00027 -0.00168 -0.00217 0.00000 0.00001 0.00006 0.00007 0.00005 -0.00004 -0.00003 -0.00012 -0.00071 -0.00017 -0.00073 -0.00018 -0.00006 0.00002 -0.00005 0.00004 -0.00004 -0.00014 0.00021 0.00011 0.00009 0.00004 -0.00017 -0.00021 -0.00001 -0.00006 0.00007 0.00002 0.00002 0.00013 -0.00007 0.00005 0.00016 0.00017 0.00017 0.00024 0.00024 0.00025 0.00022 0.00023 0.00023 0.00045 0.00025 0.00047 0.00041 0.00021 0.00043 0.00038 0.00018 0.00040 -0.00009 -0.00016 0.00001 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00007 -0.00001 -0.00006 0.00000 0.00011 0.00012 0.00011 0.00011 -0.00065 -0.00042 -0.00064 -0.00041 0.00014 0.00014 0.00014 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00002 -0.00009 0.00007 -0.00005 2.82185 2.64571 2.38632 2.37746 2.69329 2.66359 2.66792 2.68880 1.93083 2.69709 2.67598 2.79074 2.66259 2.69220 2.69154 2.66543 2.06370 2.66323 2.06863 2.92409 2.90011 2.09274 2.09082 2.65296 2.06821 2.65336 2.06535 2.68186 2.68350 2.81035 2.91789 2.09494 2.09621 2.08792 2.08438 2.06895 2.06577 2.69097 2.07059 2.06829 2.08987 2.09025 2.08847 2.03063 1.86312 2.10211 2.29410 1.95081 2.06569 2.16377 1.89569 2.27697 2.10943 1.90186 2.11346 2.26783 2.09712 2.09844 2.08692 2.17108 2.30519 1.80688 2.04714 2.13633 2.09950 2.06720 2.08729 2.12863 1.94732 1.91423 1.91316 1.90740 1.90548 1.87479 2.09245 2.09549 2.09428 2.09335 2.09743 2.09100 2.07836 2.06685 2.13794 1.95935 1.90972 1.91159 1.91101 1.91048 1.85899 1.93679 1.89695 1.81278 1.93814 1.94976 1.92511 2.10824 2.10667 2.06816 2.10690 2.09836 2.07767 2.13136 2.07115 2.08067 2.09688 2.09925 2.08698 2.14949 1.95253 2.18114 1.93668 1.93713 1.94321 1.87970 1.88210 1.88246 1.54481 -0.59126 -2.64088 0.03393 -3.11517 0.11007 2.79919 3.04427 -0.54980 -0.06976 3.02062 -2.97226 0.11812 -0.38367 2.71728 2.49176 -0.69048 3.03252 -0.10129 0.37337 -2.76044 0.00855 -3.14148 -3.08766 0.04550 -3.12322 -0.00382 -0.03817 3.08123 -3.07750 0.05544 0.07351 -3.07673 -0.01825 3.13456 3.11293 -0.01744 3.10957 -0.07950 0.00836 3.10247 -3.11972 -0.03519 -0.01853 3.06600 0.00587 -3.13907 -3.11402 0.02423 -0.01395 -3.14139 3.11614 -0.01130 -3.12453 1.03323 -0.99848 -1.00855 -3.13398 1.11750 1.04580 -1.07962 -3.11133 3.07884 -1.09238 1.06482 0.95889 3.07085 -1.05513 -1.08703 1.02493 -3.10104 0.00552 3.13049 -3.08863 0.03633 0.01495 3.13254 -3.06979 0.04780 -0.00921 -3.13453 -3.14140 0.01646 -0.00111 -3.11899 3.13067 0.01280 -3.10124 0.03269 0.05010 -3.09916 -1.04570 1.04374 3.14100 1.07899 -3.11476 -1.01750 3.11080 -1.08295 1.01431 0.02046 -3.13519 -3.11777 0.00976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.005045 0.001265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.580530e-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 R42 R43 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 20 20 21 23 23 23 17 22 9 22 5 6 8 9 24 7 10 9 11 13 14 20 25 21 28 16 17 26 27 18 29 19 30 18 19 22 23 31 32 33 34 35 36 21 37 38 39 40 41 1.4932 1.4001 1.2628 1.2581 1.4254 1.4095 1.4118 1.423 1.0218 1.4273 1.4161 1.4767 1.409 1.4247 1.4243 1.4105 1.0921 1.4093 1.0947 1.5474 1.5347 1.1074 1.1064 1.4039 1.0944 1.4041 1.0929 1.4192 1.42 1.4872 1.5441 1.1086 1.1093 1.1049 1.103 1.0948 1.0932 1.424 1.0957 1.0945 1.1059 1.1061 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 17 5 5 6 4 4 9 4 4 7 6 6 9 4 4 13 2 2 5 6 6 20 7 7 21 16 16 16 17 17 26 8 8 18 8 8 19 18 18 19 12 12 12 23 23 31 1 1 1 12 12 33 13 13 15 14 14 15 10 10 21 11 11 20 1 1 3 16 16 16 39 39 40 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 22 6 8 8 9 24 24 7 10 10 9 11 11 13 14 14 5 7 7 20 25 25 21 28 28 17 26 27 26 27 27 18 29 29 19 30 30 19 22 22 23 31 32 31 32 32 12 33 34 33 34 34 15 35 35 15 36 36 21 37 37 20 38 38 3 15 15 39 40 41 40 41 41 116.3416 106.7528 120.4439 131.4563 111.7585 118.3405 123.9416 108.6171 130.4586 120.8614 108.9703 121.0918 129.9357 120.159 120.2309 119.57 124.3852 132.0812 103.5314 117.2928 122.3998 120.2952 118.4434 119.5907 121.9627 111.5745 109.6768 109.6185 109.2818 109.177 107.4173 119.888 120.0627 119.9936 119.9402 120.1797 119.7997 119.0767 118.4237 122.4973 112.2643 109.4193 109.5241 109.4919 109.4621 106.5127 110.9859 108.6903 103.8611 111.0426 111.706 110.2977 120.7966 120.702 118.4948 120.7199 120.228 119.0381 122.1184 118.6699 119.2115 120.1407 120.2794 119.575 123.1503 111.8718 124.9763 110.963 110.9899 111.3374 107.6992 107.8369 107.8566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 22 22 22 17 17 6 6 8 8 5 5 8 8 5 5 6 6 4 4 24 24 4 4 10 10 4 4 7 7 6 6 11 11 6 6 9 9 4 4 14 14 4 4 13 13 6 6 25 25 7 7 28 28 17 17 17 26 26 26 27 27 27 16 16 16 26 26 26 27 27 27 8 8 29 29 8 8 30 30 19 19 22 22 18 18 22 22 18 18 19 19 12 12 12 31 31 31 32 32 32 10 10 37 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 17 17 17 22 22 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 20 20 20 20 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 12 33 34 3 15 9 24 9 24 7 10 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.20419999999984 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AuxInfo=1/0/N:23,16,12,21,20,11,10,18,19,13,14,17,15,8,7,6,9,22,5,4,2,3,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:41OO1O1NNC3C3C3C3C3C3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s2s5s7;s6;s7;;s8;s8;;s12;s1s12;s13s15;s14s15;s10;s11s20;s1s3s15;s16;s5;s10;s12;s12;s11;s13;s14;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.797669 0.000000 2.338703 9.452162 0.000000 6.424581 3.561026 6.516563 0.000000 7.424098 2.376816 7.147468 1.425379 0.000000 7.286226 3.604455 7.648906 1.409451 2.275175 0.000000 8.612979 2.504945 8.787472 2.303912 2.277962 1.427254 0.000000 5.045820 4.808965 5.131788 1.411776 2.462534 2.571846 3.689145 0.000000 8.717517 1.262763 8.544017 2.358076 1.423030 2.363913 1.476726 3.681052 0.000000 7.243570 4.904667 7.968451 2.565548 3.666962 1.416066 2.473010 3.265416 3.708695 0.000000 9.746793 3.231505 10.065714 3.639805 3.664829 2.469662 1.408975 4.975611 2.614806 2.881791 0.000000 2.495263 11.731654 3.398830 8.535185 9.400414 9.492492 10.769976 7.174919 10.739144 9.526201 11.950082 0.000000 4.846580 5.198161 4.295513 2.458435 2.888161 3.751782 4.640599 1.424701 4.266323 4.558228 5.988954 6.852403 0.000000 4.178267 5.986467 4.889627 2.458967 3.729576 3.162026 4.499065 1.424291 4.801919 3.304257 5.613776 6.343533 2.461937 0.000000 2.392356 7.490149 2.437071 4.251952 5.116484 5.300616 6.515883 2.840476 6.453911 5.582048 7.754701 4.511189 2.454617 2.454621 0.000000 3.870388 13.259119 4.547288 10.068987 10.926756 11.016548 12.304419 8.699157 12.274053 11.007948 13.476021 1.547365 8.326774 7.863839 5.983890 0.000000 1.493205 11.235298 2.765665 7.903581 8.862068 8.777772 10.103013 6.514929 10.178455 8.707020 11.237095 1.534685 6.204387 5.669530 3.772905 2.548728 0.000000 3.700304 6.581651 2.892269 3.737691 4.274754 4.965903 5.980560 2.448244 5.663961 5.555263 7.302141 5.613925 1.403859 2.827221 1.419213 7.040855 4.950629 0.000000 2.774260 7.218664 3.713809 3.738735 4.881262 4.538383 5.871674 2.448753 6.076439 4.585943 6.998344 4.987656 2.828327 1.404114 1.420037 6.493005 4.265632 2.447344 0.000000 8.556220 5.277893 9.351314 3.778140 4.624887 2.413807 2.795503 4.646682 4.252914 1.410495 2.455490 10.841044 5.904908 4.693245 6.977052 12.303828 9.998496 6.942828 5.949445 0.000000 9.715044 4.611320 10.313425 4.205796 4.639520 2.817413 2.421357 5.356598 3.846135 2.480537 1.409330 11.975643 6.519847 5.684307 7.947835 13.469292 11.183765 7.713718 7.023474 1.424006 0.000000 1.400130 8.921414 1.258060 5.738323 6.558265 6.772211 8.000918 4.327003 7.917193 6.967165 9.229387 3.260206 3.797096 3.831455 1.487154 4.639894 2.458737 2.497004 2.548983 8.341410 9.374121 0.000000 5.060809 13.940188 5.597646 10.894681 11.671981 11.888759 13.126922 9.570078 13.016688 11.956863 14.322785 2.566902 9.203834 8.759131 6.978268 1.544077 3.927986 7.965193 7.454894 13.259339 14.377172 5.730141 0.000000 7.319420 2.736201 6.832414 2.111520 1.021786 3.206588 3.241691 2.705360 2.166280 4.566137 4.606343 9.113351 2.755638 3.987743 4.996672 10.622964 8.701695 4.038625 4.960430 5.590282 5.620805 6.359470 11.278356 0.000000 6.396279 5.805392 7.330132 2.919691 4.236904 2.203433 3.475308 3.132024 4.564972 1.092074 3.973233 8.702879 4.422224 2.759408 4.970929 10.149981 7.827934 5.183498 3.868189 2.176284 3.465196 6.261888 11.148278 5.027708 0.000000 2.700195 11.577210 4.074654 8.358396 9.279921 9.243557 10.528736 7.062711 10.566528 9.221680 11.663798 1.107438 6.938543 6.100756 4.634436 2.185120 2.168898 5.833834 4.819033 10.498246 11.642394 3.642516 2.795999 9.022670 8.394498 0.000000 2.756889 11.269452 2.929615 8.254194 8.978341 9.329061 10.531015 6.901981 10.352853 9.527207 11.778967 1.106406 6.423801 6.251392 4.265011 2.183600 2.166778 5.164120 4.954293 10.887669 11.934580 3.040682 2.811406 8.586802 8.794618 1.784398 0.000000 10.737342 3.076794 10.940411 4.472313 4.195422 3.456073 2.169513 5.856416 2.903147 3.976184 1.094679 12.910022 6.760451 6.601067 8.675305 14.443645 12.228749 8.119331 7.987114 3.460704 2.194974 10.157739 15.258132 5.049049 5.067575 12.631911 12.689175 0.000000 5.820143 4.658136 4.953551 2.697490 2.588493 3.974992 4.560392 2.188559 3.911210 4.985595 5.917782 7.739601 1.094443 3.454973 3.444133 9.178950 7.114849 2.169049 3.922079 6.228644 6.635192 4.665213 10.025830 2.329742 5.048558 7.889086 7.224126 6.553419 0.000000 4.813465 6.096455 5.844500 2.698847 4.057424 2.953648 4.315034 2.188199 4.883162 2.775619 5.248353 6.903004 3.453712 1.092934 3.441311 8.402364 6.271582 3.918650 2.165950 4.060022 5.134109 4.711436 9.256002 4.458805 2.164586 6.513339 6.917155 6.275475 4.362274 0.000000 4.184414 13.523248 4.380614 10.387489 11.186957 11.382772 12.651347 8.989596 12.562889 11.421387 13.852369 2.182661 8.466172 8.271814 6.183955 1.108601 2.784448 7.113071 6.883690 12.738445 13.886753 4.739379 2.180713 10.862018 10.577048 3.098346 2.526694 14.806479 9.242800 8.910514 0.000000 4.138460 13.782277 5.206571 10.469674 11.430733 11.311193 12.648736 9.111689 12.740088 11.164566 13.753426 2.184513 8.859696 8.157126 6.439244 1.109269 2.770637 7.608314 6.784091 12.403789 13.634072 5.138313 2.180825 11.211709 10.242351 2.544335 3.098304 14.756875 9.767699 8.600847 1.777223 0.000000 2.123169 11.472086 2.410644 8.232817 9.107168 9.162115 10.450487 6.824808 10.451319 9.156709 11.614615 2.189464 6.314375 6.155158 4.008386 2.832025 1.104896 4.976536 4.772759 10.462764 11.614900 2.565952 4.266713 8.919306 8.309315 3.095681 2.510488 12.583278 7.120969 6.874773 2.614086 3.158491 0.000000 2.058016 11.797805 3.742162 8.356152 9.427159 9.089939 10.465083 7.006456 10.684308 8.847669 11.512223 2.196360 6.860428 6.016598 4.419407 2.828138 1.103007 5.692259 4.646094 10.064062 11.324462 3.276883 4.257832 9.365028 7.890889 2.532888 3.098437 12.541359 7.819478 6.479101 3.167444 2.595267 1.811892 0.000000 4.043914 7.127545 2.553144 4.631353 4.943390 5.895729 6.802258 3.446926 6.332489 6.554383 8.141435 5.673595 2.176928 3.921864 2.166898 6.986325 5.060499 1.094846 3.432200 7.921002 8.631511 2.671928 7.891876 4.576830 6.216705 6.071051 5.094615 8.896577 2.510217 5.013216 6.904503 7.647194 4.872349 5.911718 0.000000 2.411041 8.135126 4.021419 4.625951 5.843830 5.246814 6.626259 3.442484 6.967059 5.057650 7.650347 4.523892 3.921323 2.170719 2.172205 5.978346 3.812310 3.434199 1.093160 6.332957 7.515883 2.765830 6.952582 5.956137 4.198531 4.209526 4.709611 8.676524 5.015155 2.498022 6.486541 6.130614 4.511301 3.993602 4.327249 0.000000 8.794572 6.368849 9.795005 4.703233 5.661180 3.407680 3.891059 5.393385 5.347070 2.161716 3.440980 11.079186 6.667966 5.209017 7.454042 12.491674 10.183618 7.581751 6.340440 1.095711 2.179755 8.731769 13.487123 6.611803 2.487253 10.704976 11.231524 4.361541 7.084321 4.478531 12.953055 12.494706 10.682254 10.130265 8.579281 6.564447 0.000000 10.698495 5.381641 11.362519 5.299425 5.679248 3.911618 3.420387 6.443642 4.773071 3.460340 2.177072 12.965369 7.605427 6.719084 8.997392 14.445492 12.153943 8.790930 8.038256 2.182708 1.094495 10.407245 15.362393 6.653542 4.352237 12.607982 12.961161 2.540756 7.703456 6.111223 14.878364 14.569108 12.598199 12.243008 9.706439 8.473310 2.498974 0.000000 5.241445 13.599064 5.375471 10.723453 11.381577 11.806252 12.978838 9.415434 12.746398 12.005174 14.227583 2.831158 8.938781 8.739394 6.871307 2.197513 4.258154 7.704873 7.479813 13.344696 14.390256 5.657982 1.105911 10.902463 11.267416 3.154501 2.624260 15.118747 9.682853 9.311086 2.544327 3.106851 4.484497 4.823996 7.536347 7.119427 13.659233 15.405932 0.000000 5.202582 13.854439 6.068895 10.800200 11.619074 11.733692 12.972951 9.529511 12.918513 11.756861 14.127490 2.830645 9.311221 8.627263 7.100378 2.198005 4.247894 8.163806 7.384887 13.021031 14.142209 5.995513 1.106112 11.249140 10.949394 2.606380 3.178436 15.066563 10.184614 9.010496 3.106996 2.546292 4.823193 4.466683 8.222974 6.792262 13.220368 15.102874 1.786146 0.000000 5.998796 15.025159 6.479063 11.966851 12.749308 12.952831 14.202856 10.629967 14.099932 12.991471 15.393243 3.531574 10.238334 9.812079 7.991342 2.201687 4.744284 8.970458 8.487937 14.284716 15.424631 6.689132 1.105177 12.355461 12.159011 3.813564 3.824669 16.336409 11.047082 10.305033 2.527021 2.525644 4.961107 4.949467 8.847542 7.960771 14.481778 16.402349 1.786956 1.787343 0.000000 0.7307235 0.0808970 0.0759668 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= 250 250 250 250 250 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 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= 15225 NPrTT= 78352 LenC2= 11587 LenP2D= 36246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.98D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1030.08072276020 -1029.81191805729 0.268804702910 -1030.35766698183 -0.545748924535 -1030.43593353415 -0.078266552319 -1030.52307778905 -0.087144254904 -1030.54552804272 -0.022450253673 -1030.54822399724 -0.002695954518 -1030.54876815811 -0.000544160866 -1030.54884151726 -0.000073359151 -1030.54884759156 -0.000006074299 -1030.54890513362 -0.000057542062 -1030.54890527179 -0.000000138174 -1030.54890555420 -0.000000282405 -1030.54890589292 -0.000000338722 -1030.54890600036 -0.000000107440 -1030.54890600396 -0.000000003601 -1030.54890600422 -0.000000000256 -1030.54890600425 -0.000000000032 -1030.54890600 18 1.026481396385e+03 -5.886908137074e+03 2.087522312934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.57333052e-01 -9.02666463e-01 -1.23819045e+00 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013371033 -0.015283778 -0.003020245 -0.050699330 0.013365491 0.065025844 0.035807796 0.061287418 0.000480494 0.009514684 -0.026710100 -0.006187394 -0.015931060 0.000511152 -0.006077291 0.000590932 0.021899469 0.014128388 0.016602866 0.011865602 0.000960109 -0.015272514 0.008106743 -0.007514868 0.050980502 -0.008160098 -0.050029489 0.006898317 0.000915864 -0.006465087 -0.010128944 -0.004070399 0.005014704 0.002122339 0.003096844 0.001869247 -0.000958402 0.002644075 0.001457699 -0.004792850 -0.005647985 0.000635349 0.008147689 0.004480599 -0.000690454 0.001861781 -0.000185774 -0.002391718 -0.002551423 -0.004971683 -0.001718738 0.004713984 0.010565466 0.002421336 0.003455183 -0.011525471 -0.000634796 0.004205099 -0.005334474 -0.010542857 -0.011486480 -0.006975200 0.001867217 -0.031962873 -0.043881234 -0.000790377 0.005609969 -0.000658230 0.002303078 -0.001279099 -0.000322331 0.005359233 0.002747017 0.000515489 -0.003384124 0.000407055 -0.002617725 -0.002490097 0.001445805 -0.001341465 -0.002776962 -0.001735265 -0.000038877 0.001697676 -0.002859053 0.002167778 -0.001142884 -0.002112888 -0.001033673 -0.000250978 -0.000268851 0.000567152 -0.000092942 -0.000867603 -0.000744363 -0.000256536 0.003008709 -0.000017910 0.000515227 0.007837783 0.000608928 0.000852811 0.001133456 -0.001120609 -0.000377296 -0.000040226 0.001925459 0.000344593 0.000206055 -0.001075019 -0.002082318 -0.002789247 -0.002542042 -0.001184252 -0.000706204 0.005862349 0.001705002 -0.003659176 -0.004308341 0.003406038 0.006175500 -0.001819096 0.000057660 0.065025844 0.014134947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.57241589470 -1030.57244993891 -0.000034044207 -1030.57244994714 -0.000000008229 -1030.57245004478 -0.000000097639 -1030.57245014861 -0.000000103828 -1030.57245015901 -0.000000010398 -1030.57245015966 -0.000000000654 -1030.57245015970 -0.000000000039 -1030.57245015969 0.000000000007 -1030.57245016 9 1.025564632469e+03 -5.831093888949e+03 2.059953345338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805940 -18.759348 -18.740317 -14.105085 -14.076761 -10.030346 -10.010850 -9.985696 -9.976157 -9.954587 -9.935309 -9.932579 -9.932395 -9.931589 -9.930972 -9.930953 -9.929640 -9.929265 -9.927021 -9.920328 -9.901230 -9.899783 -9.887081 -1.005437 -0.995436 -0.936822 -0.928763 -0.823904 -0.806504 -0.781159 -0.735164 -0.727492 -0.706475 -0.703634 -0.688931 -0.663746 -0.620366 -0.607753 -0.588614 -0.585106 -0.557417 -0.539903 -0.530214 -0.519694 -0.516442 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2.987115 2.545673 2.906004 2.760666 3.005395 2.961132 2.581342 2.980402 2.594434 2.575983 2.635988 2.674325 2.814342 2.725347 2.636085 2.828079 2.802203 2.779655 2.766211 2.824438 2.955226 2.945421 3.353640 3.178933 2.888403 2.966735 4.166959 5.019471 5.178045 5.280251 57.410979 57.411020 57.409646 57.412252 57.407504 57.406258 57.401478 57.403863 57.404240 57.403403 57.390458 57.389205 57.390972 57.381095 57.396771 57.399878 57.382756 57.383769 80.082536 80.061015 105.848465 105.840101 105.842976 1.025564632469D+03 PT6030.900S 2017-11-11T11:16:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.278208 -0.199074 -0.219316 -0.256467 -0.381144 0.295138 0.039624 0.490357 0.086400 -0.355193 -0.351123 -0.349262 -0.419031 -0.358629 0.231487 -0.357840 -0.305153 -0.354902 -0.340358 -0.209211 -0.237943 0.174620 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0.50941 0.21542 0.51114 0.21486 0.51491 0.25503 0.51462 0.25026 0.51052 0.27361 0.51066 0.27867 0.51111 0.27001 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.286299 -0.254688 -0.257708 -0.200740 -0.363446 0.302118 0.021443 0.439712 0.128939 -0.301699 -0.332398 -0.350626 -0.408956 -0.380887 0.230139 -0.347464 -0.293350 -0.335914 -0.342901 -0.212781 -0.240983 0.176441 -0.688145 0.335871 0.249436 0.202523 0.227471 0.266415 0.263177 0.250249 0.204118 0.192433 0.229775 0.218962 0.275164 0.273996 0.230065 0.235120 0.215864 0.210674 0.218876 0.00000 1.10533099e+00 -1.62240111e+00 -7.08221450e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8095 -4.1237 -1.8001 5.3046 -139.3062 -133.4722 -137.1605 5.8658 12.9107 3.4852 -2.6599 3.1741 -0.5142 5.8658 12.9107 3.4852 109.1657 48.6121 -25.2016 -22.1131 -131.2028 -109.6453 4.9645 8.1844 -22.3048 8.2568 -15512.8963 -1293.3266 -811.3486 504.6126 339.1461 184.2803 -185.0070 -76.2068 -212.1654 -3084.8962 -3004.7063 -335.7857 -103.1450 66.9713 139.1566 0 -1030.5724502 7.485E-9 2.378E-5 -1.9775695,2.3598507,-0.3822813,4.3610605,9.598754,2.5911851 C01 [X(C18H18N2O3)] 1.105331 -1.6224011 -0.7082214 @ 0.000002589 -0.000004896 0.000028102 -0.000020389 0.000009649 -0.000023440 0.000020172 0.000044557 0.000017008 -0.000032113 0.000061080 0.000083539 -0.000058707 -0.000070304 -0.000017431 -0.000002781 0.000009206 0.000000270 -0.000012315 -0.000015728 -0.000071018 -0.000000803 0.000015773 -0.000026899 0.000116239 0.000002609 0.000090911 -0.000003434 -0.000006296 -0.000009018 -0.000007115 0.000003167 0.000005064 -0.000014835 -0.000009398 0.000020182 -0.000019893 -0.000024787 0.000014214 0.000051065 -0.000013236 -0.000003908 -0.000036564 0.000031002 0.000011435 -0.000010704 0.000001454 -0.000012834 0.000016738 0.000010556 -0.000032838 0.000046777 -0.000005248 -0.000001277 -0.000002640 -0.000010993 -0.000000297 -0.000007770 0.000006532 -0.000001064 0.000013454 0.000000246 0.000002025 -0.000021710 -0.000040190 -0.000019490 0.000005937 -0.000004752 0.000006146 0.000015638 0.000007096 -0.000018828 -0.000014490 0.000000157 -0.000011473 0.000000837 -0.000001227 -0.000004540 0.000003064 0.000001383 0.000002287 0.000001106 -0.000005239 -0.000006516 -0.000011357 -0.000003694 0.000000741 -0.000006653 0.000008141 -0.000000159 0.000001697 -0.000001296 0.000000613 0.000000646 0.000001783 -0.000002844 -0.000009436 -0.000002737 0.000002384 0.000003719 0.000004136 -0.000006451 -0.000003349 -0.000001272 0.000006567 -0.000003308 -0.000001048 -0.000002674 0.000007515 0.000006238 -0.000006156 -0.000001317 0.000008251 -0.000004533 -0.000000572 -0.000006153 -0.000000895 -0.000000376 -0.000003649 -0.000004848 -0.000004563 -0.000000873 -0.000002057 292.20419999999984 AuxInfo=1/0/N:23,16,12,21,20,11,10,18,19,13,14,17,15,8,7,6,9,22,5,4,2,3,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:41OO1O1NNC3C3C3C3C3C3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s2s5s7;s6;s7;;s8;s8;;s12;s1s12;s13s15;s14s15;s10;s11s20;s1s3s15;s16;s5;s10;s12;s12;s11;s13;s14;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000210098 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:23,16,12,21,20,11,10,18,19,13,14,17,15,8,7,6,9,22,5,4,2,3,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:41OO1O1NNC3C3C3C3C3C3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s2s5s7;s6;s7;;s8;s8;;s12;s1s12;s13s15;s14s15;s10;s11s20;s1s3s15;s16;s5;s10;s12;s12;s11;s13;s14;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31224.inp" -scrdir="/scratch/" chk=000210098-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 000210098 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000131 0.000039 0.073866 0.026835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.312778e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1715.0034927222 266 624 266 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 292.20419999999984 AuxInfo=1/0/N:23,16,12,21,20,11,10,18,19,13,14,17,15,8,7,6,9,22,5,4,2,3,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:41OO1O1NNC3C3C3C3C3C3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s2s5s7;s6;s7;;s8;s8;;s12;s1s12;s13s15;s14s15;s10;s11s20;s1s3s15;s16;s5;s10;s12;s12;s11;s13;s14;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.797669 0.000000 2.338703 9.452162 0.000000 6.424581 3.561026 6.516562 0.000000 7.424099 2.376816 7.147468 1.425379 0.000000 7.286226 3.604454 7.648906 1.409451 2.275174 0.000000 8.612979 2.504944 8.787472 2.303912 2.277962 1.427254 0.000000 5.045821 4.808965 5.131788 1.411776 2.462534 2.571846 3.689145 0.000000 8.717517 1.262763 8.544018 2.358076 1.423030 2.363913 1.476725 3.681052 0.000000 7.243570 4.904667 7.968451 2.565548 3.666962 1.416066 2.473011 3.265416 3.708695 0.000000 9.746793 3.231505 10.065714 3.639805 3.664829 2.469662 1.408975 4.975610 2.614806 2.881791 0.000000 2.495262 11.731653 3.398830 8.535185 9.400414 9.492491 10.769976 7.174919 10.739144 9.526200 11.950082 0.000000 4.846580 5.198161 4.295513 2.458435 2.888161 3.751782 4.640599 1.424701 4.266324 4.558227 5.988955 6.852402 0.000000 4.178267 5.986467 4.889626 2.458967 3.729576 3.162027 4.499066 1.424291 4.801919 3.304257 5.613777 6.343533 2.461936 0.000000 2.392356 7.490149 2.437071 4.251952 5.116485 5.300617 6.515884 2.840476 6.453911 5.582048 7.754701 4.511188 2.454617 2.454621 0.000000 3.870388 13.259119 4.547289 10.068988 10.926757 11.016548 12.304420 8.699158 12.274054 11.007948 13.476022 1.547366 8.326774 7.863839 5.983890 0.000000 1.493205 11.235298 2.765665 7.903581 8.862069 8.777772 10.103013 6.514929 10.178455 8.707020 11.237095 1.534685 6.204386 5.669530 3.772905 2.548728 0.000000 3.700304 6.581650 2.892269 3.737690 4.274754 4.965902 5.980560 2.448243 5.663961 5.555262 7.302140 5.613925 1.403858 2.827220 1.419214 7.040855 4.950629 0.000000 2.774260 7.218663 3.713809 3.738734 4.881262 4.538384 5.871675 2.448753 6.076439 4.585943 6.998344 4.987655 2.828326 1.404113 1.420036 6.493005 4.265632 2.447344 0.000000 8.556220 5.277894 9.351314 3.778141 4.624887 2.413808 2.795504 4.646682 4.252914 1.410495 2.455490 10.841044 5.904909 4.693245 6.977052 12.303828 9.998496 6.942828 5.949446 0.000000 9.715044 4.611320 10.313425 4.205796 4.639519 2.817413 2.421357 5.356598 3.846135 2.480537 1.409330 11.975643 6.519848 5.684308 7.947835 13.469292 11.183765 7.713718 7.023475 1.424007 0.000000 1.400130 8.921413 1.258061 5.738323 6.558265 6.772210 8.000918 4.327003 7.917193 6.967165 9.229387 3.260206 3.797095 3.831454 1.487154 4.639895 2.458737 2.497004 2.548982 8.341409 9.374121 0.000000 5.060809 13.940188 5.597646 10.894681 11.671982 11.888759 13.126922 9.570078 13.016688 11.956863 14.322785 2.566902 9.203833 8.759131 6.978268 1.544077 3.927986 7.965193 7.454894 13.259339 14.377173 5.730142 0.000000 7.319419 2.736201 6.832414 2.111520 1.021786 3.206588 3.241691 2.705360 2.166281 4.566138 4.606343 9.113351 2.755638 3.987743 4.996671 10.622964 8.701694 4.038624 4.960429 5.590283 5.620805 6.359470 11.278356 0.000000 6.396280 5.805392 7.330132 2.919691 4.236903 2.203433 3.475308 3.132024 4.564971 1.092073 3.973233 8.702879 4.422225 2.759408 4.970929 10.149981 7.827934 5.183497 3.868190 2.176283 3.465196 6.261888 11.148278 5.027708 0.000000 2.700195 11.577210 4.074654 8.358395 9.279921 9.243557 10.528737 7.062712 10.566528 9.221680 11.663798 1.107438 6.938542 6.100756 4.634436 2.185120 2.168898 5.833834 4.819033 10.498246 11.642394 3.642516 2.795999 9.022669 8.394498 0.000000 2.756889 11.269452 2.929615 8.254194 8.978342 9.329061 10.531015 6.901982 10.352854 9.527207 11.778967 1.106405 6.423801 6.251392 4.265011 2.183600 2.166778 5.164121 4.954293 10.887669 11.934580 3.040683 2.811406 8.586802 8.794618 1.784398 0.000000 10.737342 3.076795 10.940412 4.472313 4.195422 3.456074 2.169513 5.856416 2.903147 3.976184 1.094679 12.910022 6.760451 6.601068 8.675306 14.443645 12.228749 8.119331 7.987114 3.460705 2.194974 10.157739 15.258132 5.049050 5.067575 12.631911 12.689175 0.000000 5.820143 4.658136 4.953551 2.697490 2.588493 3.974992 4.560392 2.188558 3.911210 4.985595 5.917782 7.739600 1.094444 3.454972 3.444133 9.178951 7.114849 2.169049 3.922079 6.228645 6.635192 4.665213 10.025830 2.329742 5.048558 7.889086 7.224126 6.553420 0.000000 4.813464 6.096455 5.844500 2.698847 4.057424 2.953648 4.315035 2.188200 4.883162 2.775620 5.248353 6.903003 3.453711 1.092934 3.441311 8.402364 6.271581 3.918649 2.165950 4.060023 5.134109 4.711435 9.256002 4.458805 2.164586 6.513338 6.917154 6.275476 4.362274 0.000000 4.184414 13.523248 4.380614 10.387489 11.186957 11.382772 12.651347 8.989596 12.562889 11.421387 13.852369 2.182661 8.466172 8.271813 6.183954 1.108600 2.784448 7.113071 6.883690 12.738445 13.886753 4.739380 2.180714 10.862018 10.577048 3.098346 2.526694 14.806480 9.242800 8.910514 0.000000 4.138460 13.782277 5.206571 10.469674 11.430734 11.311193 12.648737 9.111690 12.740089 11.164566 13.753426 2.184514 8.859695 8.157126 6.439244 1.109268 2.770637 7.608314 6.784091 12.403790 13.634073 5.138313 2.180825 11.211709 10.242351 2.544336 3.098303 14.756876 9.767699 8.600847 1.777222 0.000000 2.123169 11.472085 2.410643 8.232816 9.107168 9.162115 10.450488 6.824808 10.451319 9.156708 11.614615 2.189464 6.314374 6.155157 4.008385 2.832026 1.104896 4.976536 4.772759 10.462764 11.614900 2.565952 4.266714 8.919306 8.309315 3.095681 2.510488 12.583278 7.120969 6.874773 2.614086 3.158491 0.000000 2.058016 11.797805 3.742161 8.356151 9.427159 9.089939 10.465084 7.006456 10.684308 8.847668 11.512223 2.196360 6.860427 6.016597 4.419407 2.828138 1.103006 5.692259 4.646094 10.064062 11.324462 3.276883 4.257831 9.365028 7.890889 2.532888 3.098436 12.541360 7.819478 6.479100 3.167443 2.595267 1.811892 0.000000 4.043914 7.127545 2.553144 4.631353 4.943391 5.895729 6.802259 3.446926 6.332490 6.554383 8.141435 5.673594 2.176928 3.921864 2.166897 6.986325 5.060498 1.094846 3.432199 7.921002 8.631512 2.671928 7.891876 4.576830 6.216705 6.071051 5.094615 8.896578 2.510217 5.013216 6.904503 7.647194 4.872349 5.911718 0.000000 2.411041 8.135125 4.021419 4.625950 5.843829 5.246813 6.626259 3.442484 6.967059 5.057649 7.650347 4.523892 3.921322 2.170718 2.172205 5.978347 3.812311 3.434198 1.093160 6.332957 7.515883 2.765829 6.952582 5.956136 4.198531 4.209526 4.709611 8.676524 5.015155 2.498021 6.486542 6.130614 4.511301 3.993603 4.327248 0.000000 8.794572 6.368849 9.795005 4.703232 5.661179 3.407680 3.891059 5.393385 5.347069 2.161716 3.440980 11.079186 6.667966 5.209017 7.454042 12.491673 10.183617 7.581750 6.340440 1.095710 2.179756 8.731768 13.487123 6.611803 2.487253 10.704975 11.231524 4.361541 7.084321 4.478531 12.953054 12.494706 10.682253 10.130264 8.579280 6.564447 0.000000 10.698496 5.381641 11.362519 5.299425 5.679248 3.911619 3.420388 6.443643 4.773071 3.460341 2.177073 12.965369 7.605428 6.719085 8.997392 14.445493 12.153944 8.790929 8.038257 2.182709 1.094495 10.407245 15.362393 6.653543 4.352237 12.607982 12.961161 2.540756 7.703456 6.111224 14.878364 14.569109 12.598199 12.243008 9.706440 8.473310 2.498975 0.000000 5.241445 13.599064 5.375471 10.723453 11.381577 11.806252 12.978838 9.415435 12.746398 12.005174 14.227583 2.831158 8.938781 8.739393 6.871306 2.197513 4.258154 7.704873 7.479813 13.344696 14.390256 5.657983 1.105911 10.902463 11.267416 3.154501 2.624260 15.118748 9.682853 9.311086 2.544327 3.106850 4.484497 4.823995 7.536346 7.119427 13.659232 15.405932 0.000000 5.202582 13.854439 6.068895 10.800200 11.619075 11.733693 12.972951 9.529512 12.918513 11.756861 14.127490 2.830645 9.311221 8.627263 7.100377 2.198004 4.247894 8.163806 7.384887 13.021031 14.142210 5.995513 1.106111 11.249140 10.949395 2.606380 3.178436 15.066563 10.184614 9.010496 3.106996 2.546292 4.823193 4.466683 8.222973 6.792262 13.220367 15.102875 1.786145 0.000000 5.998797 15.025159 6.479063 11.966851 12.749309 12.952831 14.202857 10.629968 14.099933 12.991471 15.393243 3.531575 10.238334 9.812079 7.991342 2.201687 4.744285 8.970459 8.487937 14.284716 15.424631 6.689133 1.105178 12.355461 12.159012 3.813565 3.824669 16.336409 11.047083 10.305033 2.527021 2.525643 4.961108 4.949466 8.847542 7.960771 14.481778 16.402350 1.786957 1.787343 0.000000 C18H18N2O3 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 0 292.20419999999984 AuxInfo=1/0/N:23,16,12,21,20,11,10,18,19,13,14,17,15,8,7,6,9,22,5,4,2,3,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:41OO1O1NNC3C3C3C3C3C3CC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s2s5s7;s6;s7;;s8;s8;;s12;s1s12;s13s15;s14s15;s10;s11s20;s1s3s15;s16;s5;s10;s12;s12;s11;s13;s14;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7307236 0.0808970 0.0759668 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= 15225 NPrTT= 78352 LenC2= 11587 LenP2D= 36246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.98D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 245 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1030.06700588749 -1029.19495780377 0.872048083721 -1030.10432142012 -0.909363616348 -1030.51849371452 -0.414172294397 -1030.51346219295 0.005031521566 -1030.54858512201 -0.035122929060 -1030.57200327373 -0.023418151717 -1030.57241358827 -0.000410314543 -1030.57248386046 -0.000070272194 -1030.57249431607 -0.000010455607 -1030.57249789886 -0.000003582791 -1030.57243953385 0.000058365016 -1030.57243969836 -0.000000164513 -1030.57243971904 -0.000000020678 -1030.57243989387 -0.000000174829 -1030.57243990834 -0.000000014474 -1030.57243990944 -0.000000001104 -1030.57243990960 -0.000000000152 -1030.57243990962 -0.000000000022 -1030.57243991 19 1.025564632650e+03 -5.831093856794e+03 2.059953291512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062561. 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= 35511 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= 1.51D-14 1.00D-09 XBig12= 1.32D+03 3.08D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 3.17D+02 3.12D+00. 123 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.02D+00 8.46D-02. 123 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 6.85D-04 3.35D-03. 88 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.19D-07 2.96D-05. 14 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.45D-11 2.30D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 2.20D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 596 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.942 10.280 221.446 23.547 0.831 119.442 750.522 -2.022 482.077 77.073 12.040 199.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3459S 2017-11-11T11:31:12.000+01:00 -18.80594 -18.75935 -18.74031 -14.10509 -14.07677 -10.03035 -10.01085 -9.98570 -9.97615 -9.95459 -9.93531 -9.93258 -9.93240 -9.93159 -9.93097 -9.93095 -9.92963 -9.92926 -9.92702 -9.92032 -9.90123 -9.89979 -9.88708 -1.00544 -0.99544 -0.93682 -0.92876 -0.82390 -0.80650 -0.78116 -0.73516 -0.72749 -0.70647 -0.70364 -0.68893 -0.66375 -0.62037 -0.60775 -0.58862 -0.58511 -0.55742 -0.53990 -0.53021 -0.51970 -0.51644 -0.49618 -0.47900 -0.46993 -0.44431 -0.43051 -0.42484 -0.42252 -0.41589 -0.41279 -0.40926 -0.40806 -0.39949 -0.39429 -0.38728 -0.37872 -0.36406 -0.35866 -0.35744 -0.35115 -0.34367 -0.33626 -0.33336 -0.33020 -0.32460 -0.31938 -0.31053 -0.30263 -0.29349 -0.28718 -0.25705 -0.25380 -0.25098 -0.24958 -0.24539 -0.23148 -0.21422 -0.18640 -0.09610 -0.07834 -0.06289 -0.04326 -0.00456 0.00542 0.03537 0.04604 0.06582 0.07226 0.08217 0.08892 0.09170 0.09593 0.10147 0.11590 0.12119 0.12318 0.13026 0.13160 0.13512 0.14110 0.14381 0.14931 0.15360 0.15671 0.16061 0.16637 0.17194 0.17500 0.17757 0.18598 0.19155 0.19688 0.20092 0.20889 0.22015 0.22532 0.22756 0.22886 0.23527 0.24158 0.24876 0.25473 0.25761 0.25958 0.26500 0.27107 0.27591 0.28207 0.28406 0.28885 0.29725 0.30017 0.30098 0.31261 0.31785 0.32789 0.32980 0.33401 0.33759 0.34417 0.34629 0.35166 0.35413 0.35981 0.36162 0.36662 0.37820 0.38259 0.38425 0.38950 0.39351 0.39973 0.40260 0.40813 0.41374 0.41689 0.42290 0.42490 0.43191 0.44037 0.44519 0.45039 0.46293 0.47335 0.47903 0.48011 0.49504 0.51196 0.52164 0.52851 0.53388 0.54470 0.56189 0.58634 0.59538 0.59957 0.60796 0.61076 0.62791 0.64643 0.65107 0.65405 0.67726 0.68151 0.69863 0.70925 0.73301 0.73813 0.77798 0.78671 0.81376 0.81450 0.83021 0.83443 0.85187 0.85645 0.86583 0.89510 0.90607 0.90953 0.91878 0.92961 0.94027 0.94392 0.95405 0.97201 0.98143 0.98272 1.00094 1.01882 1.02162 1.02508 1.03623 1.04443 1.04839 1.07783 1.09366 1.10432 1.12748 1.13035 1.14252 1.16138 1.16822 1.19072 1.19784 1.22020 1.23353 1.26070 1.27141 1.29507 1.35394 1.38503 1.39422 1.44816 1.46784 1.49024 1.69272 1.70434 1.76798 22.24854 22.29498 22.47492 22.47984 22.49384 22.55144 22.55542 22.56273 22.56844 22.57296 22.63074 22.64666 22.65638 22.65710 22.67125 22.71074 22.76130 22.76595 31.43403 31.49526 41.51891 41.55742 41.56374 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.286300 -0.254718 -0.257666 -0.200627 -0.363504 0.302024 0.021381 0.439582 0.129030 -0.301570 -0.332361 -0.350619 -0.408948 -0.380825 0.230026 -0.347446 -0.293328 -0.335836 -0.342784 -0.212775 -0.240985 0.176369 -0.688129 0.335884 0.249407 0.202515 0.227472 0.266396 0.263172 0.250223 0.204117 0.192425 0.229779 0.218940 0.275149 0.273930 0.230069 0.235127 0.215861 0.210671 0.218874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C C C C C C C C C C C -0.286300 -0.254718 -0.257666 -0.200627 -0.027621 0.302024 0.021381 0.439582 0.129030 -0.052163 -0.065965 0.079368 -0.145776 -0.130602 0.230026 0.049097 0.155390 -0.060687 -0.068854 0.017294 -0.005858 0.176369 -0.042724 0.00000 -1.13837080e+00 1.73848184e+00 1.93724930e-01 4.32941827e+02 1.02800742e+01 2.21445515e+02 2.35470060e+01 8.30717597e-01 1.19441647e+02 -3.0389 -0.0010 0.0004 0.0007 2.8388 4.3975 18.7211 20.4895 40.5155 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 18.7011 20.4667 40.5126 48.8436 58.1564 68.4192 87.5313 105.1182 123.7943 143.5214 154.8290 184.1956 200.3012 212.5436 233.3194 266.3364 275.7526 303.9955 305.4790 335.9239 382.0900 407.6741 414.7455 418.4755 450.6456 470.3760 498.5011 505.9001 533.8263 544.0529 585.7240 616.1282 633.2959 659.1882 674.2897 680.9256 742.3186 745.2597 751.1888 754.0047 755.2661 770.7577 781.5161 811.0137 838.7402 856.0260 867.2509 896.0294 911.5554 924.8057 941.9848 957.3252 978.5164 989.1119 992.1329 1000.9816 1018.5371 1029.7425 1059.8034 1073.6024 1076.2752 1093.6036 1114.4056 1115.7635 1137.4811 1164.4198 1173.9762 1184.9402 1199.8695 1227.0804 1243.6545 1255.5649 1271.7653 1289.4191 1289.9753 1297.0873 1310.4169 1314.3167 1344.3354 1370.8285 1371.1243 1392.0830 1407.7160 1415.3869 1430.0238 1452.0829 1460.8702 1468.8730 1471.3115 1477.3067 1478.4191 1488.8938 1508.2149 1564.4245 1592.6832 1612.8640 1617.6660 1628.8926 1655.3649 2969.4056 2976.8274 2992.3510 3015.0466 3022.2189 3052.1109 3074.7715 3076.9514 3100.4771 3138.5653 3147.8802 3153.1614 3163.6736 3167.3549 3171.3016 3181.5174 3186.6032 3562.4727 4.1646 5.1914 5.8006 3.7263 4.1684 2.0854 4.5681 2.5772 4.5503 5.3203 5.5880 5.2751 4.5652 4.5714 1.1485 4.8108 7.6260 5.2887 4.9947 5.1909 4.5957 3.0472 2.9918 2.6999 1.5408 6.4718 3.2510 6.0147 3.9918 6.6527 5.6265 5.2489 6.8982 5.1878 5.3410 5.0190 2.2628 1.4933 2.4333 4.0676 2.8697 2.1876 4.4653 1.4152 1.2983 1.5834 1.4071 2.3259 3.7280 6.4228 1.2002 1.3789 1.3470 1.3230 1.3539 3.2421 2.1954 3.6190 4.7504 3.7367 2.4436 2.8391 1.7931 2.4814 1.8146 1.7361 1.1420 1.1959 2.0502 1.3204 3.3300 3.5971 1.3068 1.1421 1.0765 1.4403 1.7046 1.5187 1.4605 4.0776 1.4374 1.2141 4.0189 3.6149 3.7715 1.1038 2.8405 2.9809 1.0684 1.0571 1.0476 1.0872 3.2354 7.6778 7.4722 7.4094 8.4654 7.3770 9.1549 1.0587 1.0366 1.0598 1.0998 1.0573 1.1032 1.1012 1.0995 1.1087 1.0867 1.0882 1.0905 1.0890 1.0967 1.0969 1.0973 1.0962 1.0810 0.0009 0.0013 0.0056 0.0052 0.0083 0.0058 0.0206 0.0168 0.0411 0.0646 0.0789 0.1054 0.1079 0.1217 0.0368 0.2011 0.3417 0.2880 0.2746 0.3451 0.3953 0.2984 0.3032 0.2786 0.1844 0.8437 0.4760 0.9070 0.6702 1.1602 1.1373 1.1740 1.6300 1.3282 1.4308 1.3711 0.7346 0.4887 0.8090 1.3625 0.9645 0.7657 1.6069 0.5484 0.5381 0.6836 0.6236 1.1002 1.8251 3.2365 0.6274 0.7446 0.7599 0.7626 0.7852 1.9139 1.3419 2.2610 3.1436 2.5376 1.6678 2.0005 1.3120 1.8201 1.3833 1.3869 0.9273 0.9894 1.7391 1.1714 3.0345 3.3411 1.2453 1.1187 1.0554 1.4277 1.7246 1.5456 1.5552 4.5146 1.5922 1.3863 4.6923 4.2668 4.5441 1.3713 3.5716 3.7894 1.3627 1.3593 1.3491 1.4199 4.3361 11.0712 11.1675 11.3560 13.0520 11.5323 14.7805 5.5001 5.4122 5.5913 5.8903 5.6896 6.0550 6.1341 6.1331 6.2797 6.3068 6.3533 6.3878 6.4217 6.4821 6.4997 6.5440 6.5586 8.0832 0.0815 0.1688 1.9293 0.9579 0.2873 0.8962 2.9908 0.2766 0.7814 1.7683 0.9468 0.7826 2.4910 7.4067 0.4147 7.0174 3.6015 10.4527 12.8612 24.2503 12.9744 8.9399 11.9605 20.2630 90.1346 6.3434 6.0905 7.6279 3.9384 2.7074 6.9439 1.8098 1.6296 22.5396 11.5748 19.3734 3.7099 13.2027 79.1884 4.9807 5.0855 23.2208 12.8245 1.8477 3.4006 45.7158 6.6618 22.9821 12.0729 5.4961 0.3552 1.0795 2.6803 0.0902 8.3053 44.1322 9.1084 5.0346 450.8661 34.4759 5.7108 0.2336 43.6875 8.7237 16.3789 54.8700 25.2476 128.0281 37.6239 12.4718 57.0040 439.1038 36.4651 5.1471 1.6688 16.3034 110.6550 71.4367 9.4765 12.6191 3.1784 10.3678 80.7514 12.8322 21.3793 44.2681 232.9749 95.4148 0.3384 6.7131 9.5852 22.4130 319.3975 4.9406 1.8357 727.4262 63.1772 42.9048 503.8684 33.1548 33.8982 22.1484 8.0322 59.0753 7.0188 61.2067 56.2749 31.8236 3.7032 2.0634 6.0421 7.7833 3.7358 18.9637 3.9452 6.5669 46.2784 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.09 0.05 -0.05 -0.03 0.09 0.00 0.12 -0.02 -0.01 0.02 0.03 -0.04 0.01 0.08 0.02 -0.01 -0.02 0.00 -0.03 0.00 -0.01 0.04 0.02 -0.03 -0.02 0.06 0.05 -0.02 -0.07 0.02 -0.06 -0.05 -0.01 -0.08 -0.01 -0.02 0.04 0.04 0.01 0.06 0.00 0.00 0.08 0.01 -0.01 -0.11 -0.02 0.00 0.09 0.05 -0.02 0.07 0.03 0.01 0.08 0.00 0.06 -0.05 -0.12 0.05 -0.07 -0.11 0.00 0.10 0.01 -0.02 -0.30 -0.09 -0.05 0.04 0.11 0.06 -0.01 -0.08 -0.04 -0.16 0.06 0.02 -0.09 -0.13 0.01 -0.08 -0.04 -0.04 0.03 0.06 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