Gaussian 09 GINC-KIMIK2123 CBGUSER 000093235 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.29509999999976 1 1 AuxInfo=1/0/N:23,12,20,18,19,15,14,16,17,13,11,22,24,10,8,7,9,6,21,3,4,5,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:41SNN2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s2;s7;s3s6s8;s6;s7;s2;s8;s11;s13s14;s10;s10;s16;s17;s18s19;s1s4s5;s5;s5;s1s22;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27669.inp" -scrdir="/scratch/" chk=000093235.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093235 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 32 14 14 14 14 12 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R44 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 22 22 23 23 23 24 21 24 6 7 12 4 9 21 21 22 23 9 10 8 11 9 13 16 17 14 25 26 27 28 15 29 15 30 31 18 32 19 33 20 34 20 35 36 24 37 38 39 40 41 1.7906 1.7482 1.3014 1.4194 1.4688 1.3917 1.2842 1.2886 1.3889 1.3845 1.45 1.4999 1.4617 1.3945 1.3836 1.4443 1.3785 1.3989 1.3987 1.4003 1.0842 1.093 1.0935 1.0937 1.396 1.0798 1.4091 1.0871 1.087 1.3948 1.0871 1.3948 1.0872 1.3947 1.086 1.3949 1.0861 1.0862 1.3394 1.0806 1.0951 1.0951 1.0971 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 6 6 7 4 3 21 21 22 2 2 9 2 2 8 7 7 9 3 3 6 6 6 16 7 7 14 2 2 2 26 26 27 8 8 15 11 11 15 13 13 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 1 1 4 5 5 24 5 5 5 38 38 39 1 1 22 1 2 2 2 3 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 7 12 12 9 21 22 23 23 9 10 10 8 11 11 9 13 13 6 8 8 16 17 17 14 25 25 26 27 28 27 28 28 15 29 29 15 30 30 14 31 31 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 4 5 5 24 37 37 38 39 40 39 40 40 22 41 41 90.647 108.6458 131.0375 120.2888 110.6112 110.6095 113.3445 123.0667 123.5703 109.5229 127.2713 123.2053 111.193 128.2367 120.5703 105.342 123.0168 131.6405 124.9073 129.7919 105.2943 120.291 120.2755 119.4335 117.5786 122.5664 119.8549 109.5776 108.9326 108.8402 109.2351 109.2449 110.9926 116.8212 125.5801 117.5986 121.1236 119.5388 119.3376 120.8895 119.7603 119.3502 120.2802 120.4101 119.3096 120.2863 120.4103 119.3034 120.0022 119.999 119.9988 119.9942 120.0078 119.998 120.0036 120.003 119.9934 119.1596 109.0911 131.7493 115.6931 118.4676 125.8389 111.5935 111.585 110.6079 111.1041 105.7713 105.8703 111.2123 123.0256 125.762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 21 21 7 7 12 12 6 6 12 12 6 6 6 7 7 7 9 4 4 3 3 22 22 23 23 21 21 23 23 21 21 21 22 22 22 2 2 10 10 2 2 9 9 2 2 11 11 2 2 8 8 7 7 13 13 7 7 9 9 6 6 17 17 6 6 16 16 7 7 25 25 8 8 29 29 11 11 30 30 10 10 32 32 10 10 33 33 16 16 34 34 17 17 35 35 5 5 37 37 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 21 21 24 24 6 6 6 6 7 7 7 7 12 12 12 12 12 12 4 9 9 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 4 5 22 41 9 10 9 10 8 11 8 11 26 27 28 26 27 28 21 6 8 1 5 1 4 1 4 24 37 24 37 38 39 40 38 39 40 3 8 3 8 16 17 16 17 9 13 9 13 14 25 14 25 3 6 3 6 15 29 15 29 18 32 18 32 19 33 19 33 15 30 15 30 14 31 14 31 13 31 13 31 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 1 41 1 41 179.1063 -0.8573 0.3321 -179.5249 -0.4166 179.3264 177.6155 -2.6416 0.4841 -179.5168 -177.7969 2.2022 0.7947 -118.6543 120.1999 178.6351 59.1862 -61.9596 -179.9952 -178.9248 0.0024 -179.9601 -0.0061 1.1892 -178.7682 179.6728 -0.2847 -1.0074 179.2217 -179.4822 0.747 62.4576 -62.5044 179.9176 -119.2135 115.8246 -1.7535 179.3629 0.2174 -0.3927 -179.5381 -89.7146 90.3114 89.9958 -89.9781 -0.328 179.9533 179.6728 -0.0458 -179.9231 0.0423 0.0759 -179.9587 -179.0115 0.0764 0.6729 179.7608 -0.0287 -179.8993 -179.6656 0.4637 -179.9809 -0.0415 -0.0067 179.9327 179.9856 0.0308 0.0114 -179.9434 -0.0344 179.9578 179.9992 -0.0085 0.0702 -179.9545 179.9515 -0.0732 -0.04 179.9846 179.9678 -0.0077 0.0007 179.972 -179.9393 0.0319 -0.0102 -179.9829 179.9452 -0.0275 0.0006 179.985 -179.9707 0.0138 0.0041 -179.9803 179.9768 -0.0076 0.3005 -179.8472 -179.948 -0.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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= 16653 NPrTT= 84809 LenC2= 14370 LenP2D= 44984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.19D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00212 0.00675 0.01157 0.01423 0.01611 0.01700 0.01769 0.01886 0.01908 0.01966 0.02007 0.02021 0.02067 0.02071 0.02098 0.02140 0.02144 0.02153 0.02157 0.02158 0.02185 0.02190 0.02210 0.02250 0.02267 0.02344 0.02444 0.02530 0.02722 0.03200 0.03526 0.03975 0.05367 0.06971 0.07421 0.07567 0.07749 0.13919 0.14821 0.15264 0.15833 0.15920 0.15983 0.15995 0.15997 0.16000 0.16001 0.16003 0.16011 0.16019 0.16050 0.16075 0.16125 0.16299 0.17971 0.20070 0.21846 0.22003 0.22014 0.22471 0.22700 0.22998 0.23700 0.24365 0.24522 0.24829 0.24994 0.25129 0.25908 0.26924 0.28214 0.30370 0.30742 0.32571 0.33513 0.34046 0.34163 0.34401 0.34452 0.34565 0.35075 0.35118 0.35159 0.35181 0.35231 0.35257 0.35270 0.35284 0.35500 0.35716 0.35905 0.35965 0.35992 0.37709 0.38837 0.39879 0.40948 0.42149 0.42194 0.42506 0.42850 0.43677 0.45212 0.45710 0.45881 0.46366 0.46499 0.46633 0.46958 0.48090 0.50105 0.51167 0.55034 0.58235 0.69267 0.91608 RFO step: Lambda=-1.13078122D-07. 1 2 3 0.00125722 0.00000147 0.00000000 0.00000105 0.00000012 0.00000012 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 R44 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 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 3.41614 3.39160 2.59565 2.70647 2.78437 2.57509 2.55982 2.56142 2.62076 2.66175 2.81036 2.75807 2.77580 2.69659 2.65284 2.77093 2.66957 2.69407 2.69206 2.67624 2.06731 2.07650 2.08362 2.08621 2.67448 2.06185 2.68078 2.06836 2.06829 2.66379 2.07063 2.66342 2.06734 2.67381 2.06844 2.67521 2.06912 2.06906 2.58915 2.05836 2.07889 2.07737 2.08062 2.05270 1.56886 1.92209 2.22500 2.13238 1.99701 2.02833 1.99296 2.17691 2.11323 1.88173 2.17539 2.22605 1.89332 2.24389 2.14595 1.85301 2.08538 2.34477 2.09125 2.31556 1.87455 2.11599 2.08885 2.07823 2.03974 2.13798 2.10543 1.91793 1.90393 1.93304 1.90052 1.90652 1.90152 2.06383 2.09921 2.12014 2.11455 2.08160 2.08703 2.11692 2.08541 2.08086 2.10088 2.09621 2.08505 2.09884 2.08418 2.09971 2.09706 2.08977 2.09635 2.09938 2.09011 2.09361 2.09182 2.09509 2.09628 2.03248 1.92419 2.32594 1.99830 2.08078 2.20410 1.92984 1.92053 1.88844 1.88430 1.92195 1.91903 1.94044 2.10579 2.23694 3.11621 0.00631 -0.00472 -3.14079 -0.00455 3.13146 3.04513 -0.10205 0.01094 -3.13791 -3.04450 0.08984 -0.20670 -2.28906 1.90134 2.83290 0.75054 -1.34224 3.04820 3.12175 -0.09381 2.97924 -0.20320 -0.00655 -3.10916 3.12133 0.01872 0.00306 3.14095 -3.12537 0.01252 1.28231 -0.79771 -2.89472 -1.87389 2.32928 0.23227 3.08131 -0.00331 -0.05448 -3.13910 -0.81644 2.34097 2.31845 -0.80733 -0.01249 3.13653 3.13586 0.00170 -3.13241 0.01786 0.00099 -3.13193 -3.06460 0.00975 0.06794 -3.14089 -0.00401 -3.14127 -3.13563 0.01031 -3.12973 -0.03744 -0.00386 3.08844 -3.14018 -0.03087 0.01688 3.12619 -0.00127 -3.14009 3.13182 -0.00700 0.00379 -3.13873 3.14099 -0.00153 -0.00113 3.14138 3.13768 -0.00299 -0.01030 3.12728 -3.10291 0.03467 -0.01580 3.11117 -3.12482 0.00215 0.01152 -3.12797 -3.12604 0.01766 0.00153 3.14102 -3.12541 0.01408 0.00200 3.13755 -3.13558 -0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00005 0.00007 0.00004 -0.00002 -0.00005 0.00002 -0.00001 0.00004 0.00003 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00003 0.00004 0.00005 -0.00002 0.00007 -0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00006 0.00006 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 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-0.00004 -0.00022 -0.00007 -0.00024 -0.00009 -0.00005 -0.00008 -0.00003 -0.00006 -0.00003 -0.00008 0.00020 0.00014 0.00001 0.00015 -0.00021 -0.00007 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00005 0.00003 0.00001 -0.00001 -0.00008 -0.00014 -0.00002 -0.00009 0.00010 0.00010 -0.00004 -0.00004 -0.00004 -0.00004 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00007 -0.00017 0.00010 0.00000 -0.00009 0.00007 0.00008 -0.00008 0.00005 -0.00011 0.00004 0.00005 0.00011 0.00012 -0.00007 -0.00012 0.00002 -0.00004 0.00008 0.00004 -0.00001 0.00008 -0.00007 -0.00005 0.00000 -0.00001 -0.00004 0.00000 0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00006 -0.00017 0.00003 0.00009 0.00012 -0.00007 0.00029 -0.00022 -0.00008 -0.00005 0.00012 -0.00001 0.00006 -0.00005 -0.00003 0.00001 0.00002 -0.00023 0.00018 0.00006 -0.00027 0.00026 0.00001 0.00006 -0.00007 0.00001 -0.00008 -0.00013 0.00005 0.00014 -0.00005 0.00006 0.00001 0.00002 -0.00004 -0.00003 0.00007 -0.00003 0.00000 0.00007 -0.00007 0.00000 -0.00009 0.00008 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00004 -0.00003 0.00001 -0.00005 0.00004 0.00007 0.00002 0.00002 0.00010 -0.00002 -0.00020 0.00001 -0.00008 0.00007 -0.00057 -0.00005 0.00006 0.00015 0.00009 -0.00044 -0.00094 -0.00147 -0.00012 -0.00011 0.00086 0.00087 0.00123 0.00118 0.00115 0.00009 0.00004 0.00001 -0.00095 -0.00035 -0.00016 -0.00067 -0.00135 0.00002 0.00067 0.00013 0.00077 0.00002 -0.00011 -0.00008 -0.00021 0.00179 0.00161 0.00182 0.00190 0.00172 0.00193 0.00012 -0.00003 0.00067 0.00052 0.00071 0.00073 0.00007 0.00009 0.00009 -0.00001 0.00009 -0.00001 -0.00003 0.00007 -0.00003 0.00008 -0.00020 -0.00004 -0.00008 0.00008 0.00004 -0.00006 -0.00010 -0.00020 0.00021 0.00011 0.00020 0.00009 -0.00017 -0.00002 -0.00015 0.00000 0.00004 0.00009 -0.00006 -0.00002 -0.00002 -0.00006 0.00008 0.00005 -0.00002 0.00002 -0.00006 -0.00003 -0.00011 -0.00015 0.00000 -0.00004 0.00002 0.00010 -0.00013 -0.00005 -0.00003 0.00001 0.00001 0.00004 0.00007 0.00004 -0.00001 -0.00004 -0.00006 -0.00016 0.00009 -0.00002 3.41605 3.39167 2.59573 2.70639 2.78442 2.57499 2.55986 2.56147 2.62087 2.66187 2.81029 2.75794 2.77583 2.69655 2.65292 2.77097 2.66956 2.69415 2.69199 2.67619 2.06731 2.07649 2.08359 2.08620 2.67452 2.06181 2.68078 2.06837 2.06828 2.66379 2.07063 2.66345 2.06733 2.67382 2.06844 2.67520 2.06912 2.06906 2.58910 2.05836 2.07886 2.07741 2.08062 2.05269 1.56887 1.92214 2.22483 2.13241 1.99710 2.02845 1.99290 2.17720 2.11301 1.88166 2.17534 2.22617 1.89331 2.24396 2.14590 1.85298 2.08539 2.34479 2.09102 2.31574 1.87461 2.11573 2.08911 2.07824 2.03981 2.13791 2.10544 1.91786 1.90381 1.93309 1.90066 1.90648 1.90158 2.06384 2.09923 2.12010 2.11451 2.08167 2.08700 2.11691 2.08548 2.08079 2.10087 2.09613 2.08514 2.09883 2.08416 2.09974 2.09704 2.08980 2.09634 2.09938 2.09013 2.09359 2.09183 2.09510 2.09625 2.03245 1.92423 2.32591 1.99831 2.08073 2.20414 1.92990 1.92055 1.88847 1.88440 1.92193 1.91883 1.94045 2.10570 2.23701 3.11563 0.00627 -0.00466 -3.14064 -0.00446 3.13102 3.04419 -0.10352 0.01082 -3.13802 -3.04364 0.09071 -0.20547 -2.28788 1.90250 2.83299 0.75057 -1.34223 3.04725 3.12140 -0.09397 2.97856 -0.20455 -0.00652 -3.10849 3.12146 0.01949 0.00308 3.14084 -3.12545 0.01231 1.28410 -0.79610 -2.89290 -1.87199 2.33099 0.23420 3.08143 -0.00334 -0.05381 -3.13858 -0.81573 2.34169 2.31852 -0.80724 -0.01240 3.13652 3.13595 0.00168 -3.13244 0.01793 0.00096 -3.13185 -3.06480 0.00971 0.06787 -3.14081 -0.00398 -3.14133 -3.13572 0.01011 -3.12952 -0.03733 -0.00366 3.08853 -3.14035 -0.03089 0.01673 3.12619 -0.00123 -3.14000 3.13176 -0.00701 0.00376 -3.13878 3.14107 -0.00148 -0.00114 3.14140 3.13762 -0.00302 -0.01041 3.12713 -3.10291 0.03463 -0.01578 3.11126 -3.12495 0.00209 0.01150 -3.12796 -3.12603 0.01770 0.00160 3.14106 -3.12542 0.01404 0.00195 3.13739 -3.13550 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000017 0.008615 0.001257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.996180e-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 R44 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 22 22 23 23 23 24 21 24 6 7 12 4 9 21 21 22 23 9 10 8 11 9 13 16 17 14 25 26 27 28 15 29 15 30 31 18 32 19 33 20 34 20 35 36 24 37 38 39 40 41 1.8077 1.7948 1.3736 1.4322 1.4734 1.3627 1.3546 1.3554 1.3868 1.4085 1.4872 1.4595 1.4689 1.427 1.4038 1.4663 1.4127 1.4256 1.4246 1.4162 1.094 1.0988 1.1026 1.104 1.4153 1.0911 1.4186 1.0945 1.0945 1.4096 1.0957 1.4094 1.094 1.4149 1.0946 1.4157 1.0949 1.0949 1.3701 1.0892 1.1001 1.0993 1.101 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 6 6 7 4 3 21 21 22 2 2 9 2 2 8 7 7 9 3 3 6 6 6 16 7 7 14 2 2 2 26 26 27 8 8 15 11 11 15 13 13 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 1 1 4 5 5 24 5 5 5 38 38 39 1 1 22 1 2 2 2 3 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 7 12 12 9 21 22 23 23 9 10 10 8 11 11 9 13 13 6 8 8 16 17 17 14 25 25 26 27 28 27 28 28 15 29 29 15 30 30 14 31 31 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 4 5 5 24 37 37 38 39 40 39 40 40 22 41 41 89.8891 110.1274 127.4831 122.1764 114.4202 116.2149 114.1884 124.7278 121.0791 107.8154 124.6405 127.5432 108.4793 128.5656 122.9538 106.1695 119.4834 134.3453 119.8199 132.6718 107.4036 121.2375 119.6824 119.074 116.8687 122.4971 120.6323 109.8895 109.0874 110.7549 108.8917 109.2358 108.9491 118.2485 120.2758 121.4752 121.1547 119.267 119.5781 121.2904 119.4851 119.2244 120.3713 120.1042 119.4648 120.2545 119.4147 120.3048 120.1528 119.7349 120.1119 120.2855 119.7544 119.9548 119.8523 120.0396 120.108 116.4526 110.2477 133.2664 114.4942 119.22 126.2855 110.5715 110.038 108.1999 107.9622 110.1195 109.9521 111.179 120.6526 128.1674 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 24 24 21 21 7 7 12 12 6 6 12 12 6 6 6 7 7 7 9 4 4 3 3 22 22 23 23 21 21 23 23 21 21 21 22 22 22 2 2 10 10 2 2 9 9 2 2 11 11 2 2 8 8 7 7 13 13 7 7 9 9 6 6 17 17 6 6 16 16 7 7 25 25 8 8 29 29 11 11 30 30 10 10 32 32 10 10 33 33 16 16 34 34 17 17 35 35 5 5 37 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 21 21 24 24 6 6 6 6 7 7 7 7 12 12 12 12 12 12 4 9 9 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 4 5 22 41 9 10 9 10 8 11 8 11 26 27 28 26 27 28 21 6 8 1 5 1 4 1 4 24 37 24 37 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179.9672 -179.0728 0.8067 0.1147 179.7686 -179.6556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.29509999999976 AuxInfo=1/0/N:23,12,20,18,19,15,14,16,17,13,11,22,24,10,8,7,9,6,21,3,4,5,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:41SNN2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s2;s7;s3s6s8;s6;s7;s2;s8;s11;s13s14;s10;s10;s16;s17;s18s19;s1s4s5;s5;s5;s1s22;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.116905 0.000000 3.904291 3.510605 0.000000 2.667495 4.460266 1.391694 0.000000 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1.403824 2.487232 3.666501 5.024854 0.000000 8.699255 1.473424 4.938990 6.013532 7.771364 2.553579 2.543564 3.724393 3.729953 3.107751 3.097396 0.000000 4.993874 3.651709 3.372607 3.104102 5.584573 3.758713 2.452789 1.412673 2.653581 5.166045 2.886342 4.966595 0.000000 7.453665 3.782016 5.393647 5.473293 7.930140 4.666178 2.402788 2.820865 4.252183 6.109616 1.416204 4.500614 2.470013 0.000000 6.197855 4.199893 4.746939 4.511023 6.979337 4.701641 2.784840 2.427176 3.863254 6.165958 2.469177 5.258625 1.415272 1.418608 0.000000 8.087444 3.132129 4.218909 5.562977 6.276076 2.522314 4.462443 4.796389 3.786589 1.425643 5.619839 3.216385 6.181456 6.825032 7.058509 0.000000 6.678494 3.672748 3.129385 4.404696 4.908994 2.501897 4.725364 4.534730 3.205714 1.424575 6.067453 4.286870 5.799611 7.043419 6.930287 2.456765 0.000000 8.882172 4.497481 5.184617 6.526115 6.795641 3.810734 5.849848 6.125336 4.994683 2.460003 7.006831 4.423828 7.502531 8.224620 8.435627 1.409619 2.830757 0.000000 7.633918 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6.736481 6.058125 7.540633 9.185670 9.751513 6.580991 9.047036 7.851990 8.570132 7.093278 9.127956 7.773015 8.771094 2.544902 1.370117 3.726092 0.000000 8.798492 2.891207 5.845172 6.400887 8.680933 4.194188 2.194921 3.486433 4.503426 5.400415 1.093973 2.881077 3.980244 2.186600 3.460638 5.790385 6.520230 7.131509 7.729462 7.999599 7.744851 9.994194 8.574068 10.215596 0.000000 8.997602 2.116609 5.108591 6.314190 7.810200 2.692621 3.425751 4.407801 4.073638 2.699369 4.145244 1.098834 5.740739 5.528655 6.189069 2.627161 3.745521 3.626274 4.491996 4.447259 7.415462 9.212293 7.099813 9.902349 3.956428 0.000000 9.146863 2.109323 5.557985 6.520141 8.456520 3.300998 2.729553 4.021323 4.289229 3.977126 2.892611 1.102607 5.103483 4.257297 5.177178 4.232723 4.990672 5.373015 5.978310 6.146313 7.782585 9.846091 8.024703 10.321158 2.467288 1.791020 0.000000 9.243727 2.131336 5.519602 6.567064 8.275293 3.205741 2.978425 4.215833 4.321425 3.709316 3.289215 1.103975 5.376526 4.673757 5.543023 3.467859 5.026554 4.649682 5.895649 5.743732 7.755411 9.676245 7.678249 10.273476 2.891511 1.795971 1.795843 0.000000 4.010208 4.497187 3.263440 2.563469 4.959590 4.324539 3.445925 2.177219 2.989591 5.614970 3.977416 5.888857 1.091082 3.464038 2.192254 6.708781 6.059789 7.955256 7.420729 8.270847 3.644084 5.912918 5.669461 5.665378 5.071325 6.574355 6.086544 6.329441 0.000000 8.370304 4.705634 6.485244 6.518549 8.980739 5.694093 3.399610 3.915258 5.344357 7.115194 2.172379 5.212292 3.453771 1.094529 2.177913 7.756487 8.078607 9.154201 9.425363 9.909438 7.801869 10.113842 9.272282 10.005034 2.508750 6.272903 4.829431 5.279210 4.360365 0.000000 6.320088 5.293517 5.527560 5.061778 7.467952 5.747044 3.879177 3.421334 4.799131 7.202303 3.450964 6.339331 2.173878 2.174046 1.094493 8.117951 7.906780 9.488315 9.309313 10.025023 6.161166 8.393290 8.107173 8.039334 4.351828 7.278245 6.211702 6.595516 2.523763 2.493248 0.000000 8.497545 2.964260 4.643666 5.919202 6.827891 2.754561 4.227120 4.760833 4.010286 2.190918 5.223081 2.862659 6.106922 6.460174 6.829494 1.095731 3.452741 2.169599 3.922807 3.436804 6.764547 8.183894 5.842156 9.078375 5.283615 2.502368 3.949286 2.772764 6.736362 7.319360 7.889268 0.000000 5.980778 3.888392 2.743205 3.846472 4.471243 2.708812 4.686982 4.275904 2.983867 2.181065 6.022528 4.702514 5.400080 6.844782 6.583175 3.447066 1.093989 3.924650 2.177006 3.442818 4.393693 5.709587 3.847689 6.483021 6.592629 4.308964 5.247828 5.556634 5.546464 7.892285 7.492577 4.357092 0.000000 9.813715 5.210261 6.141927 7.467890 7.673588 4.691199 6.566730 6.953275 5.906191 3.449746 7.626511 4.937569 8.324842 8.883728 9.185622 2.171556 3.925249 1.094570 3.442525 2.180376 8.006638 8.886788 6.367800 10.010244 7.643814 4.143360 5.897132 4.954577 8.819874 9.761191 10.243326 2.491712 5.019177 0.000000 7.746554 5.793709 4.875277 5.969838 5.684441 4.671934 6.880852 6.640562 5.272575 3.447927 8.204047 6.194615 7.831720 9.177447 9.014791 3.922487 2.171888 3.441680 1.094934 2.179656 6.144051 6.682487 4.608502 7.740498 8.609371 5.433820 6.842964 6.913075 7.959055 10.208131 9.952191 5.017707 2.504853 4.347719 0.000000 9.505376 6.296144 6.238767 7.496126 7.197583 5.404864 7.615840 7.694673 6.391500 3.936067 8.851259 6.289792 9.027795 10.018375 10.094244 3.439353 3.441397 2.179874 2.181275 1.094901 7.759544 8.239487 5.843241 9.437264 9.038537 5.372873 7.106676 6.684788 9.324965 10.991868 11.115772 4.338794 4.346908 2.512215 2.511650 0.000000 3.688183 8.531313 5.060826 4.629024 2.160631 7.267584 8.652239 7.437129 6.403883 7.140186 9.896337 9.808447 7.664330 10.045044 9.034565 7.942050 6.548799 8.189158 6.863573 7.693470 3.346943 1.089237 2.727214 2.197741 10.827854 9.753980 10.537702 10.283150 6.944016 11.079059 9.428800 8.550886 6.167517 8.973660 6.743442 8.170272 0.000000 4.547717 5.787303 2.847302 3.377168 2.138141 4.422150 6.303897 5.407981 4.029525 3.964567 7.685625 6.877261 6.184124 8.227650 7.578988 4.824891 3.217786 5.048885 3.561884 4.500535 2.964408 3.165778 1.100099 4.306144 8.452197 6.634408 7.634734 7.450718 5.887204 9.321387 8.300981 5.609517 2.983189 5.962516 3.606549 5.133995 3.352995 0.000000 4.460106 5.334706 2.528582 3.031308 2.130843 4.080558 5.731551 4.838397 3.594088 3.879415 7.052889 6.492282 5.563908 7.546505 6.906730 4.503733 3.773167 4.967848 4.331022 4.898001 2.786544 3.308895 1.099296 4.387025 7.829026 6.433824 7.360514 6.838261 5.306054 8.615663 7.617081 4.989413 3.822212 5.735700 4.756054 5.639475 3.603268 1.778921 0.000000 4.696108 7.016969 3.987391 4.199657 2.108735 5.700034 7.444004 6.478200 5.211674 5.280088 8.780632 8.131267 7.094333 9.222898 8.478684 5.854412 4.781738 5.975500 4.946721 5.557512 3.402267 2.576388 1.101014 3.925442 9.576159 7.950918 8.983944 8.530344 6.670698 10.296821 9.106042 6.480726 4.728220 6.695171 5.016715 6.035536 2.329317 1.804362 1.801861 0.000000 2.527636 9.405091 5.896330 4.885160 3.384382 8.328878 9.126198 7.735792 7.118876 8.620585 10.160108 10.823886 7.478578 9.940986 8.692850 9.644019 8.137788 10.170079 8.770111 9.773698 3.608183 2.212811 4.706463 1.086241 11.205745 10.983371 11.375565 11.344728 6.508584 10.863217 8.783878 10.154210 7.506132 11.041610 8.675100 10.397411 2.686098 5.281132 5.401263 4.756886 0.000000 0.2540370 0.1760422 0.1072131 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= 275 275 275 275 275 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84809 LenC2= 14214 LenP2D= 44323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.99D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 273 273 273 273 274 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1349.30280379068 -1349.38320095608 -0.080397165404 -1349.38560063793 -0.002399681850 -1349.15005479527 0.235545842661 -1349.58133799628 -0.431283201012 -1349.61045507158 -0.029117075297 -1349.64351975242 -0.033064680834 -1349.64656276331 -0.003043010892 -1349.64710740738 -0.000544644075 -1349.64719475128 -0.000087343901 -1349.64720924952 -0.000014498237 -1349.64716917786 0.000040071664 -1349.64716817811 0.000000999744 -1349.64716969788 -0.000001519773 -1349.64716970376 -0.000000005879 -1349.64717012977 -0.000000426003 -1349.64717014457 -0.000000014807 -1349.64717014567 -0.000000001096 -1349.64717014576 -0.000000000089 -1349.64717014581 -0.000000000048 -1349.64717015 20 1.345723974730e+03 -7.279114003463e+03 2.512717842454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 4160749568 MDV= 3364343761 LenX= 3364343761 LenY= 3364263796 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28784315e-01 -8.09497419e-01 -3.07560972e-03 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001483330 0.027268081 -0.000205791 0.027714641 0.035567853 0.000947558 -0.037644694 -0.010276272 -0.000489672 0.044211082 0.001471832 0.000932536 0.004416351 0.012518652 -0.001390480 -0.063956118 -0.037819047 0.001023234 0.012987155 0.024281428 0.000038264 -0.007461632 -0.026245006 -0.000019744 0.073508076 0.015529400 -0.001113322 0.006934366 0.004696374 0.000483118 0.015016220 0.005122790 0.000051816 -0.005153900 -0.009374743 -0.001472776 -0.009739231 0.027073899 0.000216123 -0.002458709 0.010090208 -0.000124894 0.006837366 0.013166044 -0.000124647 -0.000574561 0.003841109 -0.013648492 -0.000393550 0.003393446 0.013799754 -0.000132704 -0.004901651 -0.009431623 0.000069010 -0.005160075 0.009342712 0.001130698 -0.013473356 0.000129717 -0.056625869 -0.024553149 0.000634742 0.004438182 -0.033244236 0.000884785 0.003059600 -0.028319965 0.000457739 -0.025419777 0.007193138 -0.000558247 0.007132379 0.000902980 -0.000093539 0.001195064 -0.004511954 -0.000037918 0.003631675 0.003283608 0.003340795 0.004259287 0.003004467 -0.003126395 -0.002987812 -0.008132605 -0.000008960 0.002769659 0.004247004 -0.000105991 -0.002389283 0.004565501 0.000008204 -0.000436836 0.003840992 -0.004932873 -0.000408127 0.003755154 0.004906479 0.000427551 -0.002451413 -0.005382821 0.000506282 -0.002463920 0.005280752 0.000805140 -0.006003771 -0.000034569 -0.002490271 -0.005560810 0.000018259 0.004859010 0.003258215 -0.001672275 0.005032533 0.003162246 0.001518469 -0.010600308 -0.002256366 -0.000053726 -0.003551278 0.003513918 0.000013698 0.073508076 0.015267996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1349.68864148603 -1349.68864756945 -0.000006083423 -1349.68864696840 0.000000601048 -1349.68864764854 -0.000000680135 -1349.68864767685 -0.000000028310 -1349.68864768810 -0.000000011253 -1349.68864768923 -0.000000001124 -1349.68864768920 0.000000000022 -1349.68864768926 -0.000000000060 -1349.68864769 9 1.344011838593e+03 -7.197563515245e+03 2.473091853600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 4160749568 MDV= 3364343761 LenX= 3364343761 LenY= 3364263796 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -88.263296 -14.214649 -14.198576 -14.166464 -14.154650 -10.137245 -10.094620 -10.087596 -10.068671 -10.066281 -10.062630 -10.059038 -10.054673 -10.043909 -10.029793 -10.026681 -10.024444 -10.023833 -10.019517 -10.018078 -10.017899 -10.016309 -10.016055 -10.010990 -7.864459 -5.886476 -5.881630 -5.875659 -1.078413 -1.051063 -1.038101 -0.913127 -0.899672 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0.172426 0.175885 0.178430 0.185124 0.190357 0.194712 0.199216 0.200529 0.204884 0.208102 0.215831 0.217653 0.229855 0.233726 0.240384 0.242107 0.247422 0.253780 0.262669 0.264890 0.267239 0.270956 0.271768 0.274778 0.276476 0.278562 0.282947 0.289551 0.292378 0.294873 0.297827 0.306680 0.314041 0.317254 0.328915 0.331511 0.333935 0.339493 0.345453 0.351935 0.368305 0.373687 0.386877 0.397308 0.404769 0.413858 0.419755 0.426891 0.432581 0.439106 0.453379 0.468674 0.473497 0.477710 0.484645 0.496495 0.508415 0.509204 0.519542 0.526556 0.528564 0.541182 0.547469 0.562623 0.577356 0.596527 0.600352 0.605099 0.609736 0.633272 0.652805 0.671675 0.674568 0.711475 0.732949 0.757755 0.759510 0.769235 0.790358 0.801642 0.808086 0.812074 0.820147 0.837118 0.858618 0.866456 0.875227 0.892151 0.898051 0.906460 0.927679 0.943372 0.947045 0.977849 0.985845 0.989430 1.004529 1.006350 1.017829 1.038922 1.049230 1.063248 1.071984 1.081346 1.100258 1.116748 1.134434 1.162488 1.172764 1.182535 1.225747 1.264562 1.301530 1.350795 1.369977 1.394922 1.406462 1.458900 4.946654 4.968198 5.062783 7.253418 22.156645 22.217234 22.280407 22.311560 22.391479 22.423087 22.425990 22.442853 22.455966 22.472842 22.500488 22.500652 22.539925 22.565503 22.569156 22.589345 22.620699 22.662491 22.679963 31.315274 31.375288 31.391395 31.448436 191.506216 121.095871 22.046125 22.045087 22.045402 22.045434 15.956184 15.953440 15.956192 15.954586 15.951703 15.952668 15.956807 15.956575 15.953733 15.951884 15.954399 15.954441 15.954367 15.955820 15.955468 15.955585 15.955896 15.954555 15.955593 18.392433 17.454608 17.460553 17.471221 1.924583 1.855351 2.010295 1.950490 1.579987 1.766824 1.616608 1.671808 1.573888 1.971761 1.630652 1.658312 1.679695 1.705992 1.774602 1.665189 1.604056 1.557877 1.593736 1.588127 1.585008 1.445652 1.358258 1.252817 1.449153 1.523846 1.164011 1.381016 1.206930 1.377773 1.458790 1.457250 1.366386 1.441352 1.237647 1.404424 1.328231 1.224490 1.198101 1.416054 1.192942 1.244115 1.390020 1.894090 1.738831 1.082548 1.438108 1.430094 1.344126 1.380587 1.262200 1.652435 1.493053 1.245754 1.270813 1.160702 1.346800 1.864612 1.720432 1.883399 1.599884 1.692611 1.406004 1.501737 2.150727 1.825087 1.686787 2.531744 1.871872 1.808133 1.594724 1.428577 1.350073 1.436971 1.646955 1.345052 1.359008 1.770659 1.473897 1.242149 1.248939 1.351334 1.216796 1.222568 1.226147 1.380371 1.311511 1.278699 1.299841 1.644147 1.816496 1.163823 1.619079 1.894207 1.555962 1.785667 1.470202 1.454161 1.255680 1.456711 1.315928 1.443052 1.667131 1.569138 1.356144 1.311515 1.542808 1.618425 1.507519 1.524022 1.536362 1.764711 1.783699 1.414586 1.499921 1.529324 1.543920 1.512174 1.659077 1.528280 1.683700 1.674398 1.728375 1.713687 1.994997 1.970789 1.685809 1.852062 1.838753 1.800793 1.589491 2.088498 1.571074 1.679773 2.173954 1.800440 1.703306 1.755612 1.844754 2.151519 1.685664 1.871506 1.983684 2.606720 2.454971 2.000316 2.238249 1.850960 2.087323 1.785729 2.400580 2.127336 2.346619 2.251743 1.864700 2.008300 2.305935 1.900005 2.195872 2.246560 2.187973 2.639359 2.640399 2.475069 2.670664 2.491298 2.479951 2.549805 2.131446 1.766110 2.245190 2.233371 2.338815 2.479922 2.278422 2.355975 2.738431 2.518822 2.451646 2.436950 2.420267 2.529417 2.714510 2.788409 2.668523 2.955826 2.722669 2.656396 2.816726 2.887831 2.847919 2.863665 2.905289 2.919431 2.939978 2.743957 2.844946 2.829193 2.984976 2.735414 2.647767 2.642566 2.671098 2.828716 2.705110 2.710032 2.757402 2.783711 2.602842 2.831989 2.775604 2.881364 2.821166 2.830392 2.957992 2.745734 2.831199 2.756180 2.827756 2.940689 3.824242 3.795548 2.928383 3.287134 3.836305 4.027915 13.832919 13.887773 13.873376 29.764947 57.411244 57.395811 57.400827 57.406308 57.412115 57.394420 57.395344 57.406621 57.409008 57.404773 57.401690 57.402176 57.406261 57.396973 57.396934 57.398996 57.389130 57.380739 57.382353 80.073193 80.091522 80.069304 80.045346 495.229037 1.344011838593D+03 PT20836.100S 2017-06-19T13:32:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.415026 -0.110350 0.004331 0.015796 -0.080799 0.112596 0.251482 0.161750 -0.178909 0.308798 -0.355554 -0.634191 -0.267229 -0.213161 -0.259606 -0.381884 -0.380915 -0.225502 -0.225874 -0.228908 -0.219091 0.005530 -0.587563 -0.497569 0.266087 0.277231 0.270476 0.270053 0.305064 0.254870 0.257120 0.259259 0.259051 0.257379 0.257293 0.259851 0.287229 0.273257 0.273049 0.236186 0.308340 1.00000 -10.13724 -10.09462 -10.08760 -10.06867 -10.06628 -10.06263 -10.05904 -10.05467 -10.04391 -10.02979 -10.02668 -10.02444 -10.02383 -10.01952 -10.01808 -10.01790 -10.01631 -10.01606 -10.01099 -7.86446 -5.88648 -5.88163 -5.87566 -1.07841 -1.05106 -1.03810 -0.91313 -0.89967 -0.89795 -0.88249 -0.84386 -0.81852 -0.79874 -0.79247 -0.78915 -0.78255 -0.77042 -0.72887 -0.69760 -0.69307 -0.67639 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AuxInfo=1/0/N:23,12,20,18,19,15,14,16,17,13,11,22,24,10,8,7,9,6,21,3,4,5,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:41SNN2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s2;s7;s3s6s8;s6;s7;s2;s8;s11;s13s14;s10;s10;s16;s17;s18s19;s1s4s5;s5;s5;s1s22;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000093235 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H17N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.29509999999976 1 1 AuxInfo=1/0/N:23,12,20,18,19,15,14,16,17,13,11,22,24,10,8,7,9,6,21,3,4,5,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:41SNN2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s2;s7;s3s6s8;s6;s7;s2;s8;s11;s13s14;s10;s10;s16;s17;s18s19;s1s4s5;s5;s5;s1s22;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-754.inp" -scrdir="/scratch/" chk=000093235-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093235 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 32 14 14 14 14 12 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000037 0.093857 0.016241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.610623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2030.7712203264 282 656 282 87 87 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 0 316.29509999999976 AuxInfo=1/0/N:23,12,20,18,19,15,14,16,17,13,11,22,24,10,8,7,9,6,21,3,4,5,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:41SNN2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s2;s7;s3s6s8;s6;s7;s2;s8;s11;s13s14;s10;s10;s16;s17;s18s19;s1s4s5;s5;s5;s1s22;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.242633 0.000000 3.956204 3.560761 0.000000 2.699661 4.564108 1.362681 0.000000 2.631836 6.441750 2.924393 2.517415 0.000000 6.332820 1.373561 2.435440 3.643344 5.225658 0.000000 6.783206 1.432204 3.651140 4.265750 6.501618 2.300382 0.000000 5.364302 2.320133 2.584102 2.918385 5.282789 2.358059 1.426972 0.000000 4.977461 2.289874 1.354598 2.284318 4.262356 1.459506 2.313374 1.466314 0.000000 6.937466 2.517548 3.028888 4.386323 5.319951 1.468893 3.717017 3.791460 2.626893 0.000000 7.733241 2.555140 4.969346 5.400406 7.746203 3.664393 1.403824 2.487232 3.666501 5.024855 0.000000 8.699255 1.473424 4.938990 6.013532 7.771365 2.553580 2.543563 3.724393 3.729952 3.107752 3.097396 0.000000 4.993873 3.651709 3.372607 3.104102 5.584573 3.758714 2.452790 1.412674 2.653582 5.166046 2.886342 4.966596 0.000000 7.453664 3.782015 5.393647 5.473292 7.930140 4.666178 2.402788 2.820864 4.252182 6.109616 1.416204 4.500613 2.470013 0.000000 6.197854 4.199892 4.746939 4.511022 6.979337 4.701640 2.784840 2.427176 3.863254 6.165958 2.469177 5.258625 1.415272 1.418608 0.000000 8.087443 3.132130 4.218908 5.562977 6.276076 2.522314 4.462443 4.796390 3.786589 1.425642 5.619839 3.216386 6.181457 6.825032 7.058509 0.000000 6.678493 3.672748 3.129385 4.404696 4.908994 2.501897 4.725364 4.534730 3.205713 1.424576 6.067453 4.286871 5.799611 7.043419 6.930286 2.456765 0.000000 8.882171 4.497481 5.184617 6.526115 6.795641 3.810734 5.849848 6.125336 4.994682 2.460002 7.006830 4.423828 7.502531 8.224620 8.435626 1.409619 2.830757 0.000000 7.633917 4.884595 4.352574 5.581060 5.573009 3.795995 6.049909 5.923689 4.573170 2.457465 7.366427 5.244804 7.193404 8.404214 8.328893 2.827696 1.409421 2.449524 0.000000 8.686062 5.222631 5.245596 6.540192 6.489159 4.309985 6.527291 6.604600 5.318554 2.841188 7.776717 5.306041 7.945604 8.929105 9.000630 2.448004 2.450104 1.414919 1.415658 0.000000 1.807741 5.797683 2.307803 1.355447 1.386847 4.741157 5.601275 4.267076 3.513469 5.202246 6.746550 7.217152 4.358013 6.777090 5.734311 6.312675 4.971832 7.078643 5.926508 6.916605 0.000000 2.622056 7.835684 4.297457 3.678243 1.408538 6.630837 7.828043 6.551637 5.625782 6.696200 9.026267 9.176630 6.678298 9.094269 8.035498 7.619225 6.189686 8.040922 6.718040 7.635906 2.346936 0.000000 4.085754 6.044432 2.899798 3.171876 1.487178 4.729148 6.417249 5.423187 4.152381 4.458342 7.757145 7.220955 6.059381 8.191617 7.453738 5.216193 4.005999 5.541152 4.437237 5.198137 2.546557 2.521583 0.000000 1.794757 8.340297 4.819191 3.853202 2.336974 7.248922 8.108703 6.736482 6.058126 7.540634 9.185671 9.751513 6.580992 9.047036 7.851990 8.570132 7.093278 9.127956 7.773016 8.771094 2.544902 1.370117 3.726092 0.000000 8.798491 2.891206 5.845172 6.400887 8.680932 4.194187 2.194921 3.486433 4.503426 5.400414 1.093973 2.881076 3.980245 2.186600 3.460639 5.790385 6.520229 7.131508 7.729461 7.999599 7.744851 9.994193 8.574067 10.215596 0.000000 8.997601 2.116610 5.108591 6.314190 7.810200 2.692620 3.425751 4.407801 4.073637 2.699369 4.145244 1.098835 5.740739 5.528655 6.189069 2.627161 3.745521 3.626274 4.491995 4.447259 7.415462 9.212292 7.099813 9.902349 3.956428 0.000000 9.146863 2.109323 5.557985 6.520141 8.456521 3.300999 2.729553 4.021323 4.289229 3.977126 2.892611 1.102607 5.103484 4.257297 5.177178 4.232724 4.990673 5.373015 5.978310 6.146313 7.782586 9.846091 8.024703 10.321158 2.467287 1.791020 0.000000 9.243727 2.131336 5.519601 6.567064 8.275293 3.205740 2.978425 4.215833 4.321424 3.709316 3.289215 1.103974 5.376527 4.673757 5.543023 3.467859 5.026554 4.649681 5.895649 5.743732 7.755411 9.676244 7.678248 10.273476 2.891510 1.795972 1.795843 0.000000 4.010208 4.497187 3.263441 2.563470 4.959590 4.324539 3.445925 2.177218 2.989592 5.614970 3.977416 5.888857 1.091081 3.464037 2.192253 6.708781 6.059788 7.955256 7.420730 8.270848 3.644085 5.912918 5.669461 5.665379 5.071324 6.574354 6.086544 6.329441 0.000000 8.370304 4.705634 6.485244 6.518549 8.980739 5.694093 3.399610 3.915258 5.344357 7.115194 2.172379 5.212291 3.453771 1.094530 2.177914 7.756487 8.078606 9.154200 9.425364 9.909438 7.801870 10.113842 9.272282 10.005034 2.508751 6.272903 4.829431 5.279210 4.360365 0.000000 6.320088 5.293517 5.527560 5.061778 7.467952 5.747044 3.879177 3.421334 4.799132 7.202303 3.450964 6.339331 2.173878 2.174046 1.094494 8.117951 7.906780 9.488315 9.309313 10.025023 6.161167 8.393290 8.107173 8.039334 4.351828 7.278245 6.211703 6.595516 2.523762 2.493249 0.000000 8.497544 2.964260 4.643666 5.919203 6.827890 2.754560 4.227120 4.760833 4.010286 2.190917 5.223081 2.862660 6.106923 6.460174 6.829494 1.095731 3.452741 2.169599 3.922807 3.436805 6.764547 8.183893 5.842155 9.078375 5.283615 2.502369 3.949286 2.772764 6.736362 7.319361 7.889268 0.000000 5.980778 3.888392 2.743205 3.846473 4.471243 2.708812 4.686982 4.275905 2.983867 2.181065 6.022528 4.702514 5.400080 6.844782 6.583175 3.447065 1.093988 3.924649 2.177006 3.442818 4.393694 5.709587 3.847689 6.483022 6.592629 4.308964 5.247828 5.556634 5.546464 7.892285 7.492577 4.357091 0.000000 9.813714 5.210261 6.141927 7.467891 7.673588 4.691199 6.566730 6.953275 5.906191 3.449745 7.626511 4.937569 8.324842 8.883727 9.185622 2.171556 3.925249 1.094571 3.442525 2.180377 8.006639 8.886788 6.367800 10.010244 7.643814 4.143360 5.897132 4.954577 8.819874 9.761191 10.243327 2.491712 5.019176 0.000000 7.746553 5.793709 4.875277 5.969838 5.684440 4.671934 6.880852 6.640562 5.272574 3.447926 8.204047 6.194615 7.831720 9.177446 9.014790 3.922486 2.171888 3.441679 1.094934 2.179656 6.144051 6.682485 4.608501 7.740498 8.609370 5.433819 6.842964 6.913075 7.959055 10.208131 9.952190 5.017707 2.504852 4.347719 0.000000 9.505376 6.296144 6.238767 7.496126 7.197583 5.404864 7.615840 7.694674 6.391500 3.936067 8.851259 6.289792 9.027796 10.018374 10.094244 3.439352 3.441398 2.179874 2.181274 1.094901 7.759544 8.239486 5.843241 9.437264 9.038536 5.372873 7.106676 6.684788 9.324965 10.991868 11.115772 4.338794 4.346908 2.512216 2.511650 0.000000 3.688183 8.531313 5.060826 4.629024 2.160631 7.267584 8.652240 7.437130 6.403884 7.140186 9.896338 9.808447 7.664330 10.045044 9.034565 7.942050 6.548798 8.189157 6.863573 7.693470 3.346942 1.089237 2.727215 2.197741 10.827853 9.753980 10.537703 10.283150 6.944017 11.079059 9.428800 8.550886 6.167518 8.973661 6.743441 8.170272 0.000000 4.547716 5.787302 2.847302 3.377168 2.138141 4.422150 6.303897 5.407981 4.029525 3.964568 7.685625 6.877262 6.184125 8.227649 7.578988 4.824891 3.217786 5.048885 3.561884 4.500535 2.964408 3.165778 1.100098 4.306144 8.452196 6.634407 7.634735 7.450718 5.887204 9.321387 8.300981 5.609517 2.983190 5.962517 3.606549 5.133996 3.352994 0.000000 4.460105 5.334706 2.528582 3.031308 2.130842 4.080557 5.731551 4.838397 3.594088 3.879415 7.052889 6.492282 5.563908 7.546504 6.906730 4.503732 3.773167 4.967848 4.331022 4.898001 2.786543 3.308894 1.099295 4.387025 7.829025 6.433824 7.360514 6.838261 5.306054 8.615663 7.617081 4.989413 3.822212 5.735700 4.756054 5.639475 3.603268 1.778921 0.000000 4.696108 7.016969 3.987391 4.199658 2.108736 5.700033 7.444004 6.478200 5.211674 5.280088 8.780632 8.131268 7.094333 9.222897 8.478684 5.854411 4.781737 5.975500 4.946721 5.557512 3.402268 2.576388 1.101015 3.925443 9.576159 7.950917 8.983944 8.530344 6.670698 10.296821 9.106042 6.480726 4.728220 6.695170 5.016714 6.035536 2.329318 1.804362 1.801861 0.000000 2.527636 9.405091 5.896330 4.885160 3.384382 8.328878 9.126198 7.735792 7.118876 8.620586 10.160108 10.823886 7.478578 9.940986 8.692849 9.644018 8.137787 10.170079 8.770111 9.773698 3.608182 2.212811 4.706464 1.086240 11.205745 10.983370 11.375565 11.344728 6.508584 10.863217 8.783878 10.154209 7.506133 11.041610 8.675099 10.397411 2.686098 5.281132 5.401263 4.756887 0.000000 C19H17N4S(1+) 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 0 316.29509999999976 AuxInfo=1/0/N:23,12,20,18,19,15,14,16,17,13,11,22,24,10,8,7,9,6,21,3,4,5,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:41SNN2N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s2;s7;s3s6s8;s6;s7;s2;s8;s11;s13s14;s10;s10;s16;s17;s18s19;s1s4s5;s5;s5;s1s22;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2540370 0.1760422 0.1072131 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= 16653 NPrTT= 84809 LenC2= 14214 LenP2D= 44323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.99D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 273 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1349.35930371750 -1348.55264133075 0.806662386743 -1349.28304628769 -0.730404956933 -1349.61084514968 -0.327798861993 -1349.60098435213 0.009860797553 -1349.68088969827 -0.079905346139 -1349.68728254709 -0.006392848820 -1349.68827112625 -0.000988579168 -1349.68851238855 -0.000241262298 -1349.68853957125 -0.000027182695 -1349.68854470851 -0.000005137268 -1349.68864430101 -0.000099592500 -1349.68864294431 0.000001356703 -1349.68864480963 -0.000001865317 -1349.68864479980 0.000000009831 -1349.68864502703 -0.000000227237 -1349.68864504151 -0.000000014476 -1349.68864504200 -0.000000000492 -1349.68864504213 -0.000000000128 -1349.68864504219 -0.000000000055 -1349.68864504 20 1.344011869842e+03 -7.197563870972e+03 2.473092135762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738724. IVT= 261616 IEndB= 261616 NGot= 4160749568 MDV= 3364343297 LenX= 3364343297 LenY= 3364263332 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= 39903 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= 4160748872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489374. 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= 39903 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= 1.70D-14 1.00D-09 XBig12= 3.76D+03 5.09D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 9.56D+02 4.55D+00. 123 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 4.45D+00 1.63D-01. 123 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 4.26D-03 1.42D-02. 96 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.17D-06 1.03D-04. 17 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.48D-10 1.39D-06. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.38D-14 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 607 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 470.084 23.190 367.894 15.161 -4.481 123.087 1254.036 81.481 745.815 61.893 -12.802 224.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3532.400S 2017-06-19T13:40:39.000+02:00 -88.26330 -14.21465 -14.19857 -14.16647 -14.15466 -10.13725 -10.09461 -10.08759 -10.06867 -10.06628 -10.06262 -10.05903 -10.05468 -10.04390 -10.02979 -10.02667 -10.02444 -10.02383 -10.01951 -10.01807 -10.01789 -10.01631 -10.01606 -10.01098 -7.86446 -5.88648 -5.88163 -5.87566 -1.07841 -1.05106 -1.03810 -0.91313 -0.89967 -0.89795 -0.88249 -0.84386 -0.81852 -0.79874 -0.79247 -0.78914 -0.78255 -0.77042 -0.72887 -0.69760 -0.69307 -0.67639 -0.65781 -0.65284 -0.63042 -0.62113 -0.60517 -0.58587 -0.57675 -0.56379 -0.55803 -0.55194 -0.54782 -0.53755 -0.53431 -0.51625 -0.51292 -0.50942 -0.50413 -0.50215 -0.49476 -0.49002 -0.48692 -0.48307 -0.47660 -0.47525 -0.45504 -0.45328 -0.44471 -0.44213 -0.42768 -0.42110 -0.41828 -0.41711 -0.40917 -0.39130 -0.38873 -0.35335 -0.34673 -0.34148 -0.32193 -0.31128 -0.30749 -0.24762 -0.18026 -0.16401 -0.15098 -0.14508 -0.14381 -0.13780 -0.12701 -0.09133 -0.07768 -0.04477 -0.03393 -0.03247 -0.02693 -0.01560 -0.01536 -0.00720 -0.00049 0.00616 0.01322 0.01812 0.02481 0.02846 0.03156 0.03631 0.04012 0.04366 0.04571 0.05234 0.05325 0.06250 0.06934 0.07464 0.07806 0.08522 0.09309 0.10115 0.10369 0.10684 0.11541 0.12288 0.12959 0.13374 0.13719 0.14780 0.15167 0.15505 0.15840 0.16856 0.17243 0.17589 0.17840 0.18511 0.19038 0.19473 0.19924 0.20053 0.20487 0.20806 0.21581 0.21764 0.22981 0.23372 0.24041 0.24211 0.24744 0.25377 0.26269 0.26489 0.26726 0.27097 0.27177 0.27479 0.27648 0.27857 0.28296 0.28957 0.29239 0.29489 0.29783 0.30668 0.31404 0.31726 0.32892 0.33151 0.33394 0.33949 0.34546 0.35193 0.36831 0.37370 0.38688 0.39736 0.40479 0.41386 0.41979 0.42691 0.43260 0.43914 0.45339 0.46866 0.47349 0.47772 0.48468 0.49651 0.50844 0.50922 0.51955 0.52656 0.52855 0.54119 0.54747 0.56265 0.57737 0.59654 0.60036 0.60510 0.60975 0.63325 0.65283 0.67165 0.67457 0.71147 0.73297 0.75777 0.75953 0.76923 0.79037 0.80165 0.80807 0.81207 0.82016 0.83711 0.85861 0.86645 0.87524 0.89212 0.89806 0.90647 0.92769 0.94342 0.94700 0.97787 0.98586 0.98938 1.00453 1.00635 1.01783 1.03896 1.04921 1.06321 1.07198 1.08135 1.10030 1.11675 1.13449 1.16251 1.17274 1.18256 1.22574 1.26457 1.30158 1.35077 1.36996 1.39494 1.40647 1.45888 4.94666 4.96821 5.06280 7.25342 22.15665 22.21724 22.28041 22.31157 22.39148 22.42308 22.42599 22.44286 22.45597 22.47285 22.50049 22.50065 22.53993 22.56551 22.56916 22.58935 22.62070 22.66250 22.67997 31.31528 31.37528 31.39140 31.44843 191.50622 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 S N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.408984 -0.209870 -0.057583 -0.014860 -0.092172 0.193591 0.234003 0.204235 -0.125716 0.315201 -0.343554 -0.648063 -0.328285 -0.204974 -0.235689 -0.355030 -0.367784 -0.233539 -0.235292 -0.216775 -0.171506 0.020600 -0.558440 -0.483232 0.260282 0.280617 0.264358 0.261423 0.287773 0.250958 0.250435 0.255753 0.262893 0.252247 0.250217 0.255640 0.284253 0.276417 0.275148 0.231908 0.305428 1.00000 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 24 S N N N N C C C C C C C C C C C C C C C C C C C 0.408984 -0.209870 -0.057583 -0.014860 -0.092172 0.193591 0.234003 0.204235 -0.125716 0.315201 -0.083273 0.158336 -0.040513 0.045984 0.014746 -0.099277 -0.104892 0.018708 0.014925 0.038866 -0.171506 0.304853 0.225034 -0.177804 1.00000 4.96353096e-01 1.16718704e+00 -4.37060161e-01 4.70083780e+02 2.31900467e+01 3.67893907e+02 1.51612197e+01 -4.48111223e+00 1.23087241e+02 -3.6790 -0.8546 -0.0013 -0.0012 -0.0001 5.1128 19.2240 38.2402 42.3783 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 19.1447 38.2338 42.3672 55.0893 67.2637 85.1846 111.7775 124.8154 141.8561 156.0585 173.0184 184.7041 192.1771 212.8351 267.4844 279.6623 286.3954 303.3733 313.8439 350.8960 358.8290 403.1773 411.2053 419.2120 459.4976 497.2690 506.3023 511.7894 538.6953 555.7642 590.5560 604.9806 612.3008 617.7643 641.2382 671.6047 696.4963 702.1077 711.0916 716.1109 759.3148 761.4782 768.7766 781.8914 806.3069 818.9675 857.0547 859.6441 881.3201 884.1531 939.4218 954.5848 965.4738 985.0704 988.4063 1003.5238 1010.8393 1014.7869 1019.6649 1030.1498 1052.8189 1071.5308 1089.2240 1100.3883 1114.7702 1119.2799 1119.5068 1125.2711 1177.6327 1181.8281 1182.9824 1196.8188 1212.7089 1219.5674 1258.2618 1283.4155 1295.4134 1319.3306 1326.8684 1361.0738 1377.6584 1405.1674 1415.4132 1430.6274 1437.0990 1438.8816 1450.0397 1456.0922 1462.9667 1469.7874 1474.2555 1476.1425 1489.7784 1498.6682 1525.5635 1555.5517 1576.6345 1596.7164 1605.4701 1618.9532 3006.3574 3027.2941 3095.9287 3132.6004 3135.6158 3139.4391 3141.3790 3144.0240 3150.2729 3156.5575 3161.3374 3166.8061 3176.7582 3178.1312 3201.5433 3218.9337 3267.7587 4.7808 4.8815 4.7231 5.2383 3.7658 5.3050 4.1350 1.3107 3.2495 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