Gaussian 09 GINC-KIMIK2026 CBGUSER 000170629 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.2059999999999 0 1 AuxInfo=1/0/N:18,17,19,20,13,14,12,10,11,15,16,3,7,4,5,8,9,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:34NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s5;s1;s2s8;s4;s5;s7;s10s12;s7;s8;s9;s11;s14s17;s15;s16s19;s3;s3;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19363.inp" -scrdir="/scratch/" chk=000170629.chk nprocshared=4 mem=7GB #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 000170629 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 6 8 23 6 9 4 6 21 22 5 10 7 11 12 14 9 15 16 13 24 17 25 13 26 27 18 28 19 29 20 30 18 31 32 20 33 34 1.3475 1.3712 1.0119 1.2915 1.376 1.4978 1.5135 1.0952 1.1002 1.4044 1.3953 1.4152 1.4044 1.4044 1.4044 1.3921 1.3954 1.4051 1.3918 1.0871 1.3951 1.0852 1.3953 1.088 1.0861 1.3952 1.088 1.3988 1.0841 1.4004 1.0853 1.3917 1.0862 1.0861 1.3967 1.0873 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 6 4 4 4 6 6 21 3 3 5 4 4 7 1 1 2 5 5 12 1 1 9 2 2 8 4 4 13 5 5 17 7 7 13 10 10 12 7 7 18 8 8 19 9 9 20 11 11 18 14 14 17 15 15 20 16 16 19 1 1 1 2 3 3 3 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 23 23 9 6 21 22 21 22 22 5 10 10 7 11 11 2 3 3 12 14 14 9 15 15 8 16 16 13 24 24 17 25 25 13 26 26 12 27 27 18 28 28 19 29 29 20 30 30 18 31 31 17 32 32 20 33 33 19 34 34 106.3674 127.4234 126.2092 103.6675 113.2749 112.4026 109.1252 109.9133 108.5664 102.9927 122.019 117.2867 120.6943 119.262 121.4603 119.2777 114.7388 119.8848 125.3764 119.2869 119.2722 121.4409 104.3997 132.2796 123.3206 110.8265 130.0021 119.1714 120.0356 121.0114 118.9529 120.6802 122.8326 116.4838 120.6786 120.5377 118.7838 120.0426 120.0223 119.935 120.6823 120.5279 118.7898 116.738 121.8627 121.3993 118.4948 121.0478 120.4574 120.0494 119.9873 119.9631 120.0383 119.9415 120.0202 121.2577 119.3159 119.4265 121.0175 119.427 119.5555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 23 23 6 6 23 23 9 9 6 6 6 6 21 21 22 22 4 4 21 21 22 22 3 3 10 10 3 3 5 5 4 4 11 11 4 4 7 7 5 5 14 14 5 5 12 12 1 1 15 15 1 1 9 9 2 2 8 8 4 4 24 24 5 5 25 25 7 7 26 26 7 7 28 28 8 8 29 29 9 9 30 30 11 11 31 31 15 15 33 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 6 6 6 6 8 8 8 8 6 6 9 9 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 2 3 2 3 9 15 9 15 1 3 8 16 5 10 5 10 5 10 1 2 1 2 1 2 7 11 7 11 13 24 13 24 12 14 12 14 17 25 17 25 13 26 13 26 18 28 18 28 2 16 2 16 19 29 19 29 20 30 20 30 12 27 12 27 18 31 18 31 10 27 10 27 17 32 17 32 20 33 20 33 19 34 19 34 14 32 14 32 16 34 16 34 0.0142 179.9931 -179.9115 0.0673 -0.0101 179.9847 179.9168 -0.0883 -0.0114 -179.9889 0.0042 179.9982 -90.0056 90.0026 35.3293 -144.6624 148.9285 -31.0633 -89.9804 89.996 143.3583 -36.6653 31.4001 -148.6234 179.9971 0.001 -0.0114 179.9924 -179.9735 -0.0837 0.0347 179.9244 -0.0178 -179.984 179.9784 0.0122 -179.9967 0.6977 0.0071 -179.2985 0.0243 -179.9777 179.9898 -0.0123 -0.03 179.9781 -179.9955 0.0127 0.0039 -179.9909 -179.9916 0.0137 -179.9984 0.0017 -0.0043 179.9958 179.9933 -0.002 -0.0131 179.9916 -0.0282 179.9615 -179.9202 0.0695 -0.009 -179.8451 179.3391 -0.497 -0.0014 -179.991 -179.9993 0.011 0.0284 179.9762 -179.9796 -0.0318 -0.0053 -179.9986 179.9946 0.0013 0.004 -179.9946 179.9993 0.0008 -0.0087 -179.9565 179.8274 -0.1204 0.0054 -179.996 179.9987 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9766 LenP2D= 31944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.11D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00504 0.01582 0.01723 0.01920 0.01997 0.02015 0.02050 0.02068 0.02079 0.02084 0.02090 0.02098 0.02104 0.02107 0.02112 0.02118 0.02119 0.02129 0.02133 0.02161 0.02167 0.02176 0.02178 0.02180 0.02192 0.02240 0.02362 0.03861 0.05090 0.06323 0.10149 0.13856 0.15020 0.15831 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16014 0.16016 0.16033 0.21710 0.22005 0.22024 0.22107 0.22612 0.22678 0.23535 0.24015 0.24380 0.24601 0.24788 0.25131 0.25822 0.28539 0.31672 0.33303 0.33901 0.34324 0.35040 0.35043 0.35129 0.35167 0.35183 0.35256 0.35264 0.35293 0.35369 0.35446 0.35531 0.38973 0.39729 0.41723 0.41724 0.42221 0.43595 0.43819 0.44654 0.45412 0.45636 0.45650 0.45701 0.45811 0.45876 0.46113 0.46198 0.46263 0.46691 0.48127 0.52141 0.53794 0.65662 RFO step: Lambda=-1.49079950D-07. 1 2 0.00040667 0.00000012 0.00000023 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.64944 2.65128 1.92618 2.54053 2.67725 2.88473 2.85063 2.08718 2.09294 2.73428 2.64783 2.74206 2.71420 2.71140 2.71013 2.71905 2.66383 2.66995 2.70328 2.07341 2.64072 2.06892 2.63475 2.07223 2.06986 2.63824 2.07245 2.66852 2.06948 2.66575 2.06785 2.70259 2.07002 2.07025 2.69456 2.07056 2.07019 1.88073 2.17988 2.22047 1.83517 1.99155 1.95038 1.89972 1.85785 1.90280 1.85627 2.11088 2.08997 2.08233 2.07795 2.13799 2.06724 1.96030 2.13264 2.18983 2.08672 2.08223 2.11423 1.82496 2.32163 2.13659 1.92360 2.26638 2.09319 2.12166 2.08184 2.07959 2.11003 2.08861 2.08451 2.10279 2.07588 2.10451 2.09491 2.08652 2.10174 2.10965 2.07174 2.10180 2.03717 2.13406 2.11196 2.05917 2.09941 2.12461 2.10372 2.09184 2.08763 2.09350 2.09999 2.08970 2.12166 2.08126 2.08026 2.11858 2.08639 2.07821 -0.00200 -3.11435 -3.07805 0.09278 0.00474 -3.13481 3.07882 -0.06073 -0.00175 3.10946 0.00483 3.14078 -1.20709 1.93201 0.90176 -2.24232 2.94665 -0.19743 -0.73091 2.44390 -2.89050 0.28431 1.39684 -1.71153 -3.13929 -0.00242 0.00478 -3.14153 -3.13987 0.01667 -0.00072 -3.12737 -0.00622 3.13320 3.13990 -0.00386 -3.13271 0.01858 0.00419 -3.12770 0.00362 3.14129 -3.13576 0.00191 0.00107 -3.13894 3.14046 0.00045 -0.00598 3.14061 3.13384 -0.00275 3.14147 0.00035 0.00221 -3.13890 -3.13410 0.00821 0.00139 -3.13948 -0.00198 -3.13697 3.12469 -0.01031 -0.00167 -3.14095 3.13025 -0.00904 0.00048 3.13542 -3.13713 -0.00218 0.00152 -3.14094 3.14150 -0.00097 -0.00045 3.14110 3.14067 -0.00096 0.00032 -3.14102 3.14118 -0.00016 -0.00125 3.14121 3.13804 -0.00269 -0.00082 3.14053 3.14082 -0.00102 -0.00002 -0.00009 -0.00001 0.00002 -0.00005 0.00008 -0.00001 -0.00003 -0.00002 -0.00007 0.00001 -0.00006 -0.00002 0.00000 0.00002 -0.00005 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00005 -0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00004 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00006 -0.00012 0.00000 0.00012 -0.00012 0.00003 -0.00004 0.00000 -0.00005 0.00004 0.00000 -0.00114 -0.00021 -0.00129 -0.00035 0.00055 0.00022 0.00069 0.00036 0.00121 0.00024 -0.00083 -0.00032 0.00025 0.00016 0.00014 0.00004 0.00018 0.00008 -0.00058 0.00049 -0.00044 0.00062 -0.00061 0.00046 0.00009 0.00021 0.00018 0.00031 0.00010 0.00026 0.00001 0.00017 -0.00021 -0.00020 -0.00033 -0.00032 0.00022 0.00024 0.00035 0.00037 0.00005 0.00028 0.00004 0.00027 0.00005 0.00000 0.00006 0.00001 0.00017 -0.00029 0.00045 -0.00001 0.00038 0.00026 0.00001 -0.00011 -0.00062 -0.00034 -0.00006 0.00022 -0.00017 -0.00028 -0.00033 -0.00043 -0.00009 -0.00007 -0.00012 -0.00009 0.00014 0.00025 -0.00009 0.00001 0.00021 0.00017 0.00026 0.00022 0.00006 -0.00008 0.00018 0.00004 0.00013 0.00014 -0.00016 -0.00015 -0.00019 -0.00015 -0.00022 -0.00018 -0.00014 -0.00014 0.00001 0.00000 2.64943 2.65111 1.92616 2.54059 2.67716 2.88496 2.85060 2.08709 2.09288 2.73415 2.64783 2.74191 2.71417 2.71141 2.71017 2.71894 2.66383 2.66998 2.70335 2.07337 2.64068 2.06890 2.63472 2.07221 2.06983 2.63821 2.07244 2.66852 2.06945 2.66573 2.06783 2.70262 2.07002 2.07022 2.69454 2.07054 2.07017 1.88075 2.17978 2.22055 1.83526 1.99149 1.95032 1.89965 1.85783 1.90293 1.85636 2.11086 2.08998 2.08234 2.07792 2.13792 2.06734 1.96017 2.13285 2.18972 2.08681 2.08224 2.11414 1.82507 2.32162 2.13650 1.92351 2.26637 2.09330 2.12169 2.08190 2.07950 2.10992 2.08857 2.08465 2.10276 2.07577 2.10465 2.09483 2.08644 2.10189 2.10959 2.07171 2.10189 2.03720 2.13407 2.11191 2.05914 2.09938 2.12467 2.10378 2.09190 2.08751 2.09350 2.10011 2.08958 2.12170 2.08122 2.08027 2.11854 2.08643 2.07821 -0.00315 -3.11456 -3.07934 0.09243 0.00529 -3.13459 3.07951 -0.06036 -0.00054 3.10970 0.00399 3.14047 -1.20684 1.93217 0.90190 -2.24228 2.94682 -0.19735 -0.73148 2.44439 -2.89094 0.28493 1.39624 -1.71107 -3.13921 -0.00221 0.00496 -3.14123 -3.13977 0.01693 -0.00072 -3.12720 -0.00643 3.13300 3.13957 -0.00418 -3.13249 0.01882 0.00453 -3.12733 0.00367 3.14157 -3.13573 0.00218 0.00111 -3.13894 3.14051 0.00046 -0.00581 3.14032 3.13429 -0.00276 -3.14134 0.00061 0.00222 -3.13901 -3.13472 0.00787 0.00133 -3.13926 -0.00215 -3.13725 3.12436 -0.01074 -0.00176 -3.14102 3.13013 -0.00913 0.00062 3.13567 -3.13722 -0.00217 0.00174 -3.14077 -3.14142 -0.00074 -0.00039 3.14102 3.14085 -0.00092 0.00045 -3.14088 3.14103 -0.00031 -0.00144 3.14105 3.13782 -0.00286 -0.00095 3.14039 3.14082 -0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000018 0.001725 0.000407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.644798e-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 1 1 1 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 6 8 23 6 9 4 6 21 22 5 10 7 11 12 14 9 15 16 13 24 17 25 13 26 27 18 28 19 29 20 30 18 31 32 20 33 34 1.402 1.403 1.0193 1.3444 1.4167 1.5265 1.5085 1.1045 1.1075 1.4469 1.4012 1.451 1.4363 1.4348 1.4341 1.4389 1.4096 1.4129 1.4305 1.0972 1.3974 1.0948 1.3942 1.0966 1.0953 1.3961 1.0967 1.4121 1.0951 1.4107 1.0943 1.4301 1.0954 1.0955 1.4259 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 6 4 4 4 6 6 21 3 3 5 4 4 7 1 1 2 5 5 12 1 1 9 2 2 8 4 4 13 5 5 17 7 7 13 10 10 12 7 7 18 8 8 19 9 9 20 11 11 18 14 14 17 15 15 20 16 16 19 1 1 1 2 3 3 3 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 23 23 9 6 21 22 21 22 22 5 10 10 7 11 11 2 3 3 12 14 14 9 15 15 8 16 16 13 24 24 17 25 25 13 26 26 12 27 27 18 28 28 19 29 29 20 30 30 18 31 31 17 32 32 20 33 33 19 34 34 107.7578 124.8979 127.2235 105.1473 114.1074 111.7486 108.8459 106.4469 109.0223 106.3564 120.9445 119.7467 119.3087 119.0577 122.4979 118.4439 112.3169 122.1914 125.4682 119.5602 119.3031 121.1366 104.5626 133.0197 122.4176 110.2143 129.8541 119.9309 121.5621 119.2804 119.152 120.8958 119.6684 119.4335 120.4811 118.9392 120.5793 120.0293 119.549 120.4206 120.8739 118.7018 120.4242 116.7213 122.2725 121.0063 117.9818 120.2872 121.731 120.5343 119.8534 119.6123 119.9486 120.3203 119.731 121.5624 119.2473 119.1903 121.3859 119.5413 119.0727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 23 23 6 6 23 23 9 9 6 6 6 6 21 21 22 22 4 4 21 21 22 22 3 3 10 10 3 3 5 5 4 4 11 11 4 4 7 7 5 5 14 14 5 5 12 12 1 1 15 15 1 1 9 9 2 2 8 8 4 4 24 24 5 5 25 25 7 7 26 26 7 7 28 28 8 8 29 29 9 9 30 30 11 11 31 31 15 15 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 6 6 6 6 8 8 8 8 6 6 9 9 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 2 3 2 3 9 15 9 15 1 3 8 16 5 10 5 10 5 10 1 2 1 2 1 2 7 11 7 11 13 24 13 24 12 14 12 14 17 25 17 25 13 26 13 26 18 28 18 28 2 16 2 16 19 29 19 29 20 30 20 30 12 27 12 27 18 31 18 31 10 27 10 27 17 32 17 32 20 33 20 33 19 34 19 34 14 32 14 32 16 34 16 -0.1148 -178.4393 -176.3595 5.3161 0.2718 -179.6111 176.4036 -3.4793 -0.1 178.1589 0.2766 179.9537 -69.1612 110.6962 51.667 -128.4757 168.8305 -11.3121 -41.878 140.0253 -165.6133 16.29 80.0333 -98.0634 -179.8682 -0.1387 0.2738 -179.9967 -179.9011 0.9552 -0.0413 -179.1851 -0.3565 179.5193 179.903 -0.2212 -179.4911 1.0646 0.24 -179.2043 0.2074 179.9827 -179.666 0.1092 0.0611 -179.8479 179.9349 0.0259 -0.3426 179.9435 179.5561 -0.1578 -180.0073 0.0201 0.1269 -179.8457 -179.5707 0.4705 0.0796 -179.8792 -0.1132 -179.7354 179.0316 -0.5906 -0.0955 -179.9633 179.35 -0.5178 0.0275 179.6464 -179.744 -0.1252 0.0873 -179.9627 -180.0053 -0.0553 -0.0256 179.972 179.9473 -0.055 0.0184 -179.9673 179.9765 -0.0091 -0.0717 179.978 179.7964 -0.1539 -0.0467 179.939 179.9556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 AuxInfo=1/0/N:18,17,19,20,13,14,12,10,11,15,16,3,7,4,5,8,9,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:34NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s5;s1;s2s8;s4;s5;s7;s10s12;s7;s8;s9;s11;s14s17;s15;s16s19;s3;s3;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.222714 0.000000 2.477644 2.494364 0.000000 3.311650 3.337868 1.497754 0.000000 4.386139 3.763970 2.538954 1.404443 0.000000 1.347528 1.291515 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15906 0.83107 0.83362 0.69780 1.03051 1.01069 1.12705 0.16281 0.16848 0.37950 1.15967 0.83032 0.88406 0.72406 0.96673 1.08820 0.91567 0.05817 0.15892 0.21272 1.17413 0.81412 0.71608 0.75059 0.87482 0.95068 0.90561 0.10956 0.27956 0.16957 1.17433 0.81379 0.75746 0.35759 0.85199 0.92809 0.82952 -0.03813 -0.12341 0.02613 1.17425 0.81368 0.75660 0.42258 0.87717 0.93209 0.85058 -0.02100 -0.03820 0.05032 1.17429 0.81396 0.77385 0.28532 0.88881 0.86322 0.84522 -0.06289 0.13586 0.13084 1.17427 0.81374 0.75984 0.37857 0.87515 0.93377 0.84304 -0.10727 -0.08214 -0.01389 1.17423 0.81391 0.76250 0.24953 0.88536 0.90903 0.85281 -0.05010 -0.00336 0.14573 1.17424 0.81388 0.76368 0.34498 0.87204 0.93131 0.84642 -0.00333 0.08027 0.16473 1.17433 0.81400 0.75173 0.52482 0.87271 0.92430 0.84526 0.21530 0.11761 0.19164 1.17433 0.81394 0.75400 0.54687 0.88095 0.91610 0.83865 0.16606 0.03938 0.23630 1.17434 0.81397 0.75177 0.56003 0.87606 0.91653 0.84009 0.22185 0.09347 0.21978 1.17436 0.81410 0.75381 0.51164 0.86324 0.93653 0.83167 0.07647 0.14560 0.15114 1.17434 0.81397 0.75186 0.54880 0.87200 0.92041 0.83978 0.19177 0.10991 0.22881 1.17429 0.81413 0.74486 0.52865 0.88592 0.94338 0.82089 0.08712 0.18502 0.21153 1.17435 0.81404 0.75206 0.54863 0.88845 0.94837 0.79056 0.05056 0.20221 0.18930 1.17436 0.81406 0.75427 0.52103 0.86040 0.93925 0.83015 0.08121 0.16697 0.14507 1.17437 0.81411 0.75540 0.51573 0.86907 0.92987 0.82900 0.13880 0.07659 0.13739 1.17437 0.81413 0.75477 0.51034 0.90513 0.91810 0.80197 0.15146 -0.03328 0.22144 1.17436 0.81414 0.75343 0.50939 0.89824 0.92570 0.80546 0.10590 0.02688 0.22202 0.51332 0.23095 0.51580 0.25603 0.49333 0.19547 0.52274 0.25452 0.51945 0.21937 0.51983 0.23794 0.52107 0.24951 0.52004 0.23953 0.51992 0.24520 0.51786 0.23237 0.52058 0.24445 0.52082 0.24620 0.51988 0.25174 0.51979 0.24986 -0.0489 -3.1446 -0.2092 3.1519 -108.4539 -100.1490 -115.5920 7.3090 2.3135 1.5950 -0.3889 7.9160 -7.5271 7.3090 2.3135 1.5950 -9.4733 -9.1402 -10.1536 -5.5450 6.8698 59.3266 10.8706 -3.9671 0.6397 -13.1415 -6334.0080 -1372.1549 -611.3928 51.8511 0.6012 43.7333 -8.2435 22.7071 0.8209 -1211.4286 -1197.2724 -360.2134 11.1134 11.4799 -8.1086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:18,17,19,20,13,14,12,10,11,15,16,3,7,4,5,8,9,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:34NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s5;s1;s2s8;s4;s5;s7;s10s12;s7;s8;s9;s11;s14s17;s15;s16s19;s3;s3;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281345 0.000000 2.548464 2.537010 0.000000 3.029126 3.736166 1.526535 0.000000 3.662314 4.204900 2.587550 1.446919 0.000000 1.402024 1.344390 1.508488 2.546952 3.248567 0.000000 4.727012 5.596140 3.907437 2.497703 1.451035 4.579001 0.000000 1.402997 2.342260 3.709566 4.350681 4.786123 2.265820 5.853522 0.000000 2.248082 1.416738 3.666804 4.653259 5.032256 2.193150 6.295456 1.438858 0.000000 3.701200 4.848917 2.533007 1.401171 2.457991 3.551543 2.837955 5.100940 5.646859 0.000000 3.912266 3.815124 3.005145 2.527770 1.436295 3.293371 2.480678 4.715695 4.638836 3.789000 0.000000 5.173399 6.387831 4.387864 2.861695 2.493672 5.196709 1.434810 6.423741 7.056915 2.446747 3.793085 0.000000 4.747301 6.082340 3.863426 2.471427 2.858545 4.787901 2.456037 6.102128 6.783748 1.430516 4.294048 1.394249 0.000000 5.725751 6.422293 5.077330 3.805558 2.489828 5.587383 1.434138 6.669337 7.038706 4.272010 2.837079 2.498688 3.770365 0.000000 2.579549 3.681268 5.060239 5.540687 5.888382 3.659813 6.779835 1.409637 2.496405 6.141425 5.837466 7.272429 6.989738 7.497139 0.000000 3.591870 2.562977 5.015541 6.035286 6.307393 3.580889 7.554765 2.468848 1.412876 7.058190 5.729428 8.391614 8.178067 8.167315 2.899712 0.000000 5.059609 4.947768 4.402525 3.800758 2.465137 4.582273 2.846000 5.690445 5.607582 4.922744 1.397411 4.280784 5.125699 2.447026 6.651499 6.523944 0.000000 5.869238 6.161496 5.278188 4.308037 2.861511 5.594671 2.461846 6.605225 6.752946 5.122242 2.455358 3.775394 4.917838 1.396096 7.445569 7.724442 1.430150 0.000000 3.773784 4.214896 6.079045 6.718177 6.985082 4.591564 7.942929 2.402350 2.816337 7.438934 6.709355 8.556678 8.332526 8.546731 1.412120 2.473513 7.415361 8.315806 0.000000 4.162031 3.786891 6.061726 6.925462 7.163676 4.561926 8.280575 2.792668 2.420007 7.829497 6.664454 9.047256 8.849204 8.844524 2.476926 1.410655 7.360468 8.440949 1.425900 0.000000 3.400004 2.619364 1.104490 2.190818 2.862615 2.106865 4.243860 4.356351 3.965657 3.317757 2.892199 4.915895 4.555105 5.248939 5.755631 5.175381 4.220843 5.245624 6.616361 6.377230 0.000000 2.986573 3.104345 1.107535 2.156203 3.478344 2.142722 4.648631 4.149467 4.167645 2.594563 4.076262 4.843616 4.021499 5.930531 5.443055 5.489371 5.470227 6.270350 6.482940 6.502924 1.770734 0.000000 1.019289 3.247970 2.825037 2.842973 3.525121 2.154021 4.342417 2.176583 3.244274 3.176933 4.100969 4.555409 4.057657 5.421540 2.989863 4.545302 5.209570 5.789615 4.340528 4.961146 3.831703 3.153039 0.000000 3.853468 5.001917 2.720330 2.161233 3.453149 3.722697 3.934970 5.233690 5.785397 1.097199 4.683063 3.431970 2.186179 5.369032 6.255477 7.187209 5.905308 6.196424 7.550385 7.948529 3.564368 2.317685 3.341727 0.000000 3.591879 2.929473 2.640086 2.768771 2.195061 2.709371 3.476410 4.237041 3.872202 4.159034 1.094827 4.682636 4.950862 3.931749 5.459146 4.899160 2.157557 3.444108 6.198748 5.965325 2.314781 3.728476 4.039975 4.873428 0.000000 6.153071 7.444988 5.484427 3.958256 3.482195 6.261999 2.187193 7.360718 8.057913 3.447000 4.665299 1.096575 2.168410 2.720210 8.109078 9.369450 4.910327 4.111392 9.398976 9.959418 5.992968 5.917751 5.474466 4.343481 5.630657 0.000000 5.501547 6.970114 4.721764 3.452638 3.953702 5.645897 3.452752 6.851941 7.625105 2.188967 5.389347 2.165685 1.095324 4.661182 7.650223 9.024333 6.196493 5.895284 9.030823 9.635196 5.455787 4.680969 4.718938 2.505197 6.028852 2.506722 0.000000 6.619993 7.473978 6.044207 4.678712 3.477809 6.586414 2.184072 7.574325 8.042214 4.900906 3.933756 2.715812 4.104518 1.096692 8.309997 9.171255 3.446464 2.168525 9.390766 9.777926 6.265333 6.827040 6.207335 5.978516 5.028438 2.475294 4.811310 0.000000 2.953255 4.540455 5.499971 5.746412 6.101026 4.248841 6.801546 2.198839 3.497325 6.135647 6.245987 7.125483 6.823405 7.531787 1.095120 3.994797 7.024056 7.636073 2.187833 3.471399 6.324740 5.823974 2.991278 6.237299 6.037288 7.870863 7.375212 8.237937 0.000000 4.426940 2.876198 5.412595 6.548991 6.783701 4.115382 8.097340 3.464243 2.180157 7.660260 6.055642 9.018108 8.830138 8.658519 3.993960 1.094261 6.800456 8.097878 3.472739 2.193407 5.357034 5.884642 5.423715 7.789424 5.112141 10.019303 9.714261 9.700099 5.089053 0.000000 5.588509 5.123540 5.035575 4.687213 3.456430 5.039785 3.941376 6.003249 5.717543 5.901285 2.162550 5.376173 6.197077 3.434324 6.924868 6.432711 1.095409 2.189395 7.500064 7.282414 4.705018 6.126249 5.890370 6.835043 2.480715 5.987420 7.275104 4.346179 7.408461 6.574530 0.000000 6.840948 7.068571 6.344928 5.403552 3.956963 6.596891 3.456479 7.472049 7.589223 6.192085 3.441581 4.662581 5.892879 2.166452 8.225505 8.454234 2.190781 1.095528 9.010269 9.114752 6.260010 7.351259 6.776663 7.273482 4.339010 4.813623 6.820121 2.504519 8.407466 8.787947 2.514728 0.000000 4.715355 5.309954 7.108304 7.666136 7.900174 5.638583 8.762364 3.401441 3.911731 8.308987 7.653138 9.325664 9.120739 9.313680 2.169456 3.454241 8.279736 9.099051 1.095693 2.181212 7.685868 7.487923 5.153107 8.411333 7.204099 10.106602 9.765912 10.096601 2.511646 4.365263 8.352532 9.738271 0.000000 5.255863 4.712994 7.082945 7.982735 8.175774 5.596815 9.293586 3.887863 3.416854 8.914836 7.585131 10.103498 9.935782 9.788601 3.456063 2.171163 8.194648 9.299315 2.179766 1.095496 7.324602 7.518571 6.053943 9.030298 6.851782 11.005768 10.728793 10.720789 4.359510 2.526397 8.009780 9.907837 2.492605 0.000000 0.6723054 0.1984503 0.1810844 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9794 LenP2D= 31994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.17D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -802.443691623731 -802.518115571652 -0.074423947922 -802.664422986597 -0.146307414944 -802.130388866145 0.534034120452 -802.681008501327 -0.550619635182 -802.738560587339 -0.057552086012 -802.739360115680 -0.000799528341 -802.739437934638 -0.000077818959 -802.739446769017 -0.000008834379 -802.739549012611 -0.000102243594 -802.739549060407 -0.000000047796 -802.739549206906 -0.000000146499 -802.739549432350 -0.000000225443 -802.739549441003 -0.000000008654 -802.739549441410 -0.000000000407 -802.739549441427 -0.000000000017 -802.739549441452 -0.000000000025 -802.739549441 17 8.001666379573e+02 -4.617335869848e+03 1.638629738038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92242532e-02 -1.23718557e+00 -8.22995986e-02 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 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 -0.013649929 -0.036917239 0.004456870 0.005001335 0.048911788 -0.000892606 -0.011421046 -0.000191299 -0.012790363 -0.013311868 -0.022968847 -0.007147578 -0.007230542 0.004458213 -0.007011846 0.071439864 -0.025381125 -0.040178280 0.008272741 -0.002302760 0.007670124 -0.024822755 -0.022743875 0.012018453 -0.024259662 0.039350209 0.014817291 -0.009505160 0.005376196 -0.008347150 0.002159869 0.027343187 -0.006588807 0.000847984 -0.022314209 0.007232767 0.018657230 -0.003537234 0.017244955 0.012923310 0.018638432 0.004916177 -0.002958003 -0.004899945 0.001068498 -0.000821982 0.007063346 0.000564594 -0.017205448 0.002456264 -0.015350819 0.018844977 -0.005836246 0.017196452 -0.009200691 -0.015516459 0.003627635 0.002260563 0.016592453 -0.000382372 -0.000497533 0.007656085 0.000594079 -0.001932959 -0.006062429 0.000494280 0.002504072 -0.003981080 -0.001026492 -0.004553829 -0.003657751 -0.004153869 -0.006528810 -0.003508849 -0.001868325 0.004923826 0.001274446 0.003571069 0.001337064 -0.005905900 0.002621011 0.003459023 -0.003653406 0.003806422 -0.002324308 -0.007294666 0.000841422 0.003082092 0.005609020 -0.001096776 -0.001317599 0.005517815 -0.002571640 0.004362730 0.004490852 0.002270878 -0.004909601 -0.001959980 0.002358345 -0.003624954 0.003894993 0.002035603 0.071439864 0.014535905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -802.765733964483 -802.766260854911 -0.000526890428 -802.766261082023 -0.000000227112 -802.766263352166 -0.000002270142 -802.766387822965 -0.000124470799 -802.766388407877 -0.000000584912 -802.766388098429 0.000000309447 -802.766388772456 -0.000000674027 -802.766388784004 -0.000000011547 -802.766388784249 -0.000000000246 -802.766388784523 -0.000000000274 -802.766388784544 -0.000000000021 -802.766388784545 -0.000000000001 -802.766388785 13 7.986540786033e+02 -4.592229025837e+03 1.626859905321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.049679 -13.984241 -9.969943 -9.942914 -9.927593 -9.923514 -9.923176 -9.922959 -9.920214 -9.915127 -9.914821 -9.913515 -9.911973 -9.911455 -9.910674 -9.910025 -9.907682 -9.903634 -9.900666 -9.899395 -0.933751 -0.803440 -0.802433 -0.767751 -0.754188 -0.728542 -0.687712 -0.677525 -0.671217 -0.660263 -0.630864 -0.570009 -0.566829 -0.560922 -0.546878 -0.541296 -0.523138 -0.486558 -0.469388 -0.463434 -0.449640 -0.445416 -0.419010 -0.413850 -0.400019 -0.394394 -0.386211 -0.386066 -0.379369 -0.375289 -0.368566 -0.361691 -0.350478 -0.346211 -0.332662 -0.319055 -0.311086 -0.303159 -0.297901 -0.296444 -0.291806 -0.267562 -0.258007 -0.229214 -0.216804 -0.203815 -0.200645 -0.198529 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.04968 -13.98424 -9.96994 -9.94291 -9.92759 -9.92351 -9.92318 -9.92296 -9.92021 -9.91513 -9.91482 -9.91351 -9.91197 -9.91146 -9.91067 -9.91003 -9.90768 -9.90363 -9.90067 -9.89940 -0.93375 -0.80344 -0.80243 -0.76775 -0.75419 -0.72854 -0.68771 -0.67753 -0.67122 -0.66026 -0.63086 -0.57001 -0.56683 -0.56092 -0.54688 -0.54130 -0.52314 -0.48656 -0.46939 -0.46343 -0.44964 -0.44542 -0.41901 -0.41385 -0.40002 -0.39439 -0.38621 -0.38607 -0.37937 -0.37529 -0.36857 -0.36169 -0.35048 -0.34621 -0.33266 -0.31906 -0.31109 -0.30316 -0.29790 -0.29644 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0.54236 -0.10894 0.53676 -0.00865 0.03069 0.13868 -0.73347 0.21864 0.99690 0.26593 0.97837 -2.43567 -0.83799 -0.06954 0.80854 -2.50446 -0.04735 0.46422 -0.46228 -0.79368 0.23866 0.10112 1.60194 -1.92967 -1.36512 0.09122 0.02832 -0.04720 -0.01655 -0.00646 -0.07830 -0.09613 0.03151 0.02128 -0.04744 0.01312 -0.02705 0.00698 0.00942 -0.00767 0.00628 -0.00130 0.00862 0.03944 0.00460 -0.06314 -0.03863 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15914 0.83107 0.82735 0.74699 1.02193 1.07070 1.02946 0.21563 0.32562 0.21944 1.15981 0.83024 0.88710 0.77250 0.89751 0.96478 1.04664 0.00754 0.20926 0.28715 1.17417 0.81414 0.71654 0.73173 0.85803 0.95252 0.90300 0.09937 0.28242 0.16040 1.17439 0.81388 0.75180 0.39727 0.83928 0.92215 0.81916 0.01555 -0.17293 0.01911 1.17434 0.81373 0.74921 0.51048 0.85400 0.91830 0.83464 -0.00772 -0.04602 0.03171 1.17443 0.81405 0.77435 0.32659 0.89329 0.83256 0.80822 -0.03064 0.15584 0.06992 1.17436 0.81380 0.75505 0.44928 0.85247 0.92292 0.83041 -0.09635 -0.08558 -0.00661 1.17432 0.81399 0.76030 0.29719 0.82478 0.84919 0.92411 -0.00452 0.08619 -0.01140 1.17434 0.81395 0.76173 0.40008 0.88161 0.87838 0.83806 0.00324 0.13051 0.13580 1.17439 0.81404 0.75014 0.56907 0.85324 0.92592 0.83522 0.19652 0.12745 0.22797 1.17436 0.81396 0.75203 0.57062 0.87064 0.91012 0.83634 0.19002 0.03423 0.22595 1.17438 0.81399 0.75227 0.57197 0.86231 0.91346 0.83668 0.21590 0.09394 0.22201 1.17440 0.81414 0.75293 0.52659 0.84538 0.94037 0.82404 0.10438 0.13597 0.12841 1.17438 0.81400 0.75232 0.55814 0.85998 0.92152 0.83087 0.20642 0.10527 0.20989 1.17433 0.81415 0.74515 0.54231 0.87552 0.87265 0.88213 0.09490 0.20604 0.17083 1.17438 0.81407 0.75171 0.55465 0.86916 0.85609 0.88991 0.08906 0.20791 0.13818 1.17441 0.81411 0.75463 0.53782 0.84363 0.94249 0.81829 0.09519 0.15263 0.12941 1.17441 0.81414 0.75454 0.53583 0.84829 0.93185 0.82476 0.12497 0.06221 0.16969 1.17442 0.81417 0.75467 0.52282 0.87771 0.83932 0.88333 0.11305 0.09233 0.14384 1.17440 0.81418 0.75304 0.52405 0.88978 0.85156 0.86442 0.16904 0.15392 0.03963 0.50606 0.23171 0.50911 0.24601 0.48764 0.18970 0.51647 0.24112 0.51448 0.21690 0.51550 0.24347 0.51599 0.25450 0.51580 0.24581 0.51454 0.25284 0.51315 0.23942 0.51562 0.25217 0.51585 0.25394 0.51592 0.26126 0.51591 0.25975 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 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 -0.447323 -0.062529 -0.692320 0.420338 0.167330 0.181389 0.390258 0.285848 -0.017705 -0.473938 -0.378282 -0.456928 -0.246607 -0.432784 -0.378008 -0.345130 -0.262605 -0.240698 -0.215656 -0.234010 0.262238 0.244882 0.322659 0.242412 0.268622 0.241029 0.229504 0.238386 0.232615 0.247433 0.232207 0.230207 0.222825 0.224343 0.00000 6.43968185e-01 -8.69043499e-01 8.69393887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6368 -2.2089 2.2098 3.5272 -111.7482 -103.9886 -116.3181 -0.6663 -0.4722 0.5021 -1.0633 6.6964 -5.6331 -0.6663 -0.4722 0.5021 5.7408 -0.2583 23.7974 18.9973 21.9227 66.2516 9.0181 -8.3393 5.0726 8.1217 -5984.1678 -1384.5359 -904.2991 151.7207 -54.8133 311.6785 -57.8782 -151.9639 -65.3174 -1190.0749 -1121.3901 -396.5706 -51.3322 6.9902 137.6093 0 -802.7663888 3.487E-9 4.007E-5 -0.7905046,4.9786087,-4.1881041,-0.4954119,-0.3510985,0.3733018 C01 [X(C18H14N2)] 0.6439682 -0.8690435 0.8693939 @ -0.000124320 0.000039869 0.000013033 -0.000119414 -0.000077075 -0.000026916 -0.000081266 0.000045707 -0.000106268 0.000086727 0.000054026 0.000081191 0.000042000 -0.000023643 0.000021753 0.000124658 0.000017046 0.000108916 -0.000087459 -0.000009664 -0.000069784 0.000127403 0.000007267 -0.000074472 0.000038625 0.000004903 0.000047734 -0.000037955 0.000005525 -0.000028818 -0.000021413 0.000008649 -0.000013027 0.000017333 -0.000020774 -0.000008044 0.000038933 -0.000019197 0.000029256 0.000025838 0.000018192 0.000023160 -0.000002566 0.000001624 0.000003572 -0.000014798 0.000033914 0.000004602 -0.000017163 -0.000029990 -0.000014699 0.000023760 -0.000018416 0.000023283 0.000003875 0.000005933 -0.000005113 -0.000008326 -0.000006588 -0.000004606 -0.000000844 -0.000018843 0.000019340 0.000013149 0.000020492 0.000013227 -0.000018492 -0.000029881 -0.000041628 0.000021678 0.000006859 0.000003302 0.000000065 -0.000012670 0.000013452 -0.000007806 0.000014756 0.000002702 -0.000021065 0.000003199 -0.000011461 -0.000007723 -0.000009384 -0.000000349 -0.000006121 0.000004104 -0.000007568 0.000006105 -0.000006279 0.000005556 0.000009900 -0.000000405 0.000015543 -0.000010912 0.000002325 -0.000014429 0.000004590 -0.000005611 -0.000004226 0.000003006 -0.000005970 0.000001787 244.2059999999999 AuxInfo=1/0/N:18,17,19,20,13,14,12,10,11,15,16,3,7,4,5,8,9,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:34NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s5;s1;s2s8;s4;s5;s7;s10s12;s7;s8;s9;s11;s14s17;s15;s16s19;s3;s3;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000170629 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:18,17,19,20,13,14,12,10,11,15,16,3,7,4,5,8,9,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:34NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s5;s1;s2s8;s4;s5;s7;s10s12;s7;s8;s9;s11;s14s17;s15;s16s19;s3;s3;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5052.inp" -scrdir="/scratch/" chk=000170629-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 000170629 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000058 0.044820 0.014369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.686389e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1363.9486464622 228 536 228 68 68 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 34 34 34 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 0 244.2059999999999 AuxInfo=1/0/N:18,17,19,20,13,14,12,10,11,15,16,3,7,4,5,8,9,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:34NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s5;s1;s2s8;s4;s5;s7;s10s12;s7;s8;s9;s11;s14s17;s15;s16s19;s3;s3;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281345 0.000000 2.548464 2.537009 0.000000 3.029126 3.736166 1.526535 0.000000 3.662313 4.204899 2.587550 1.446919 0.000000 1.402023 1.344391 1.508488 2.546952 3.248566 0.000000 4.727012 5.596140 3.907436 2.497703 1.451035 4.579001 0.000000 1.402998 2.342260 3.709566 4.350681 4.786124 2.265820 5.853522 0.000000 2.248083 1.416738 3.666804 4.653259 5.032256 2.193150 6.295457 1.438857 0.000000 3.701199 4.848917 2.533007 1.401171 2.457992 3.551543 2.837955 5.100941 5.646859 0.000000 3.912266 3.815123 3.005145 2.527770 1.436295 3.293371 2.480679 4.715695 4.638836 3.789001 0.000000 5.173398 6.387830 4.387863 2.861694 2.493672 5.196708 1.434810 6.423741 7.056914 2.446747 3.793085 0.000000 4.747301 6.082340 3.863426 2.471427 2.858545 4.787900 2.456037 6.102128 6.783748 1.430516 4.294049 1.394249 0.000000 5.725751 6.422293 5.077329 3.805558 2.489828 5.587383 1.434138 6.669337 7.038706 4.272010 2.837079 2.498688 3.770366 0.000000 2.579549 3.681268 5.060239 5.540687 5.888382 3.659812 6.779835 1.409637 2.496405 6.141425 5.837466 7.272429 6.989738 7.497139 0.000000 3.591871 2.562977 5.015541 6.035287 6.307394 3.580890 7.554765 2.468848 1.412877 7.058190 5.729428 8.391614 8.178067 8.167315 2.899712 0.000000 5.059608 4.947767 4.402525 3.800757 2.465136 4.582272 2.846000 5.690444 5.607582 4.922744 1.397410 4.280783 5.125699 2.447026 6.651498 6.523944 0.000000 5.869237 6.161495 5.278187 4.308037 2.861510 5.594671 2.461847 6.605225 6.752946 5.122242 2.455358 3.775394 4.917839 1.396096 7.445569 7.724442 1.430149 0.000000 3.773785 4.214897 6.079045 6.718178 6.985083 4.591565 7.942930 2.402351 2.816337 7.438935 6.709356 8.556678 8.332527 8.546732 1.412120 2.473514 7.415361 8.315806 0.000000 4.162031 3.786891 6.061725 6.925462 7.163676 4.561926 8.280575 2.792667 2.420007 7.829497 6.664454 9.047255 8.849204 8.844524 2.476925 1.410655 7.360468 8.440949 1.425901 0.000000 3.400004 2.619364 1.104490 2.190819 2.862616 2.106865 4.243860 4.356351 3.965657 3.317758 2.892199 4.915895 4.555105 5.248939 5.755631 5.175381 4.220843 5.245624 6.616362 6.377230 0.000000 2.986573 3.104344 1.107535 2.156203 3.478344 2.142722 4.648631 4.149467 4.167645 2.594563 4.076261 4.843616 4.021499 5.930531 5.443055 5.489371 5.470226 6.270350 6.482940 6.502923 1.770734 0.000000 1.019289 3.247971 2.825036 2.842973 3.525122 2.154020 4.342417 2.176583 3.244274 3.176933 4.100969 4.555408 4.057657 5.421540 2.989863 4.545302 5.209570 5.789615 4.340529 4.961146 3.831704 3.153039 0.000000 3.853468 5.001917 2.720330 2.161233 3.453149 3.722696 3.934970 5.233691 5.785397 1.097199 4.683063 3.431970 2.186179 5.369031 6.255477 7.187209 5.905308 6.196424 7.550386 7.948529 3.564368 2.317685 3.341727 0.000000 3.591878 2.929473 2.640086 2.768771 2.195061 2.709371 3.476409 4.237041 3.872202 4.159034 1.094827 4.682635 4.950862 3.931749 5.459146 4.899161 2.157557 3.444108 6.198749 5.965325 2.314781 3.728476 4.039975 4.873427 0.000000 6.153071 7.444988 5.484427 3.958256 3.482195 6.261999 2.187192 7.360718 8.057913 3.447001 4.665299 1.096576 2.168410 2.720210 8.109077 9.369450 4.910327 4.111392 9.398977 9.959417 5.992968 5.917751 5.474466 4.343481 5.630657 0.000000 5.501547 6.970114 4.721764 3.452638 3.953703 5.645897 3.452752 6.851941 7.625105 2.188967 5.389347 2.165686 1.095324 4.661182 7.650223 9.024334 6.196493 5.895285 9.030823 9.635196 5.455787 4.680968 4.718938 2.505196 6.028852 2.506722 0.000000 6.619992 7.473978 6.044207 4.678712 3.477809 6.586413 2.184072 7.574326 8.042214 4.900906 3.933757 2.715812 4.104518 1.096692 8.309997 9.171256 3.446464 2.168525 9.390766 9.777926 6.265333 6.827040 6.207335 5.978516 5.028438 2.475293 4.811311 0.000000 2.953255 4.540456 5.499971 5.746412 6.101026 4.248840 6.801546 2.198839 3.497324 6.135647 6.245987 7.125483 6.823406 7.531788 1.095120 3.994797 7.024055 7.636073 2.187832 3.471398 6.324740 5.823974 2.991278 6.237299 6.037288 7.870863 7.375213 8.237938 0.000000 4.426940 2.876198 5.412594 6.548991 6.783701 4.115382 8.097341 3.464242 2.180157 7.660260 6.055642 9.018107 8.830138 8.658520 3.993959 1.094260 6.800456 8.097878 3.472739 2.193407 5.357034 5.884642 5.423715 7.789424 5.112142 10.019303 9.714261 9.700099 5.089053 0.000000 5.588508 5.123540 5.035575 4.687213 3.456430 5.039785 3.941377 6.003249 5.717543 5.901286 2.162550 5.376173 6.197078 3.434325 6.924868 6.432711 1.095410 2.189395 7.500065 7.282414 4.705018 6.126249 5.890370 6.835043 2.480715 5.987421 7.275105 4.346180 7.408461 6.574530 0.000000 6.840947 7.068570 6.344927 5.403551 3.956962 6.596891 3.456479 7.472049 7.589222 6.192085 3.441581 4.662580 5.892878 2.166452 8.225505 8.454234 2.190781 1.095528 9.010269 9.114752 6.260010 7.351259 6.776663 7.273481 4.339009 4.813623 6.820121 2.504519 8.407466 8.787947 2.514728 0.000000 4.715355 5.309955 7.108303 7.666136 7.900174 5.638583 8.762364 3.401440 3.911731 8.308987 7.653138 9.325663 9.120738 9.313680 2.169455 3.454242 8.279735 9.099051 1.095692 2.181212 7.685868 7.487923 5.153107 8.411333 7.204099 10.106602 9.765912 10.096601 2.511645 4.365263 8.352531 9.738270 0.000000 5.255863 4.712994 7.082945 7.982735 8.175774 5.596816 9.293587 3.887862 3.416854 8.914836 7.585132 10.103498 9.935782 9.788602 3.456063 2.171163 8.194648 9.299315 2.179766 1.095496 7.324603 7.518572 6.053943 9.030298 6.851783 11.005768 10.728794 10.720790 4.359509 2.526397 8.009780 9.907838 2.492606 0.000000 C18H14N2 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 0 244.2059999999999 AuxInfo=1/0/N:18,17,19,20,13,14,12,10,11,15,16,3,7,4,5,8,9,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:34NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s3;s5;s1;s2s8;s4;s5;s7;s10s12;s7;s8;s9;s11;s14s17;s15;s16s19;s3;s3;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6723054 0.1984503 0.1810844 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= 11026 NPrTT= 57078 LenC2= 9794 LenP2D= 31994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.17D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -802.500807356326 -802.549353381987 -0.048546025661 -802.678890560620 -0.129537178633 -802.305900973553 0.372989587067 -802.735517321189 -0.429616347636 -802.765039381965 -0.029522060776 -802.766312449559 -0.001273067594 -802.766365916078 -0.000053466519 -802.766371077830 -0.000005161752 -802.766340182005 0.000030895825 -802.766340421591 -0.000000239586 -802.766340410368 0.000000011223 -802.766340764516 -0.000000354148 -802.766340771589 -0.000000007073 -802.766340772983 -0.000000001394 -802.766340773090 -0.000000000107 -802.766340773111 -0.000000000021 -802.766340773 17 7.986544596729e+02 -4.592229869187e+03 1.626860422279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789214. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 5.37D+02 1.43D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.00D+02 1.37D+00. 102 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 5.34D-01 6.16D-02. 102 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.17D-04 1.21D-03. 80 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 6.45D-08 2.64D-05. 12 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 6.80D-12 2.24D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.11D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 503 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.812 -24.010 208.516 14.535 -9.851 157.683 428.981 -70.836 460.089 56.058 -38.735 340.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2805.800S Wed Sep 6 06:35:32 2017 -14.04968 -13.98424 -9.96994 -9.94290 -9.92758 -9.92352 -9.92317 -9.92295 -9.92021 -9.91511 -9.91481 -9.91351 -9.91196 -9.91145 -9.91066 -9.91002 -9.90768 -9.90363 -9.90066 -9.89939 -0.93375 -0.80344 -0.80243 -0.76774 -0.75418 -0.72854 -0.68771 -0.67752 -0.67122 -0.66026 -0.63086 -0.57001 -0.56683 -0.56092 -0.54687 -0.54129 -0.52314 -0.48655 -0.46938 -0.46343 -0.44964 -0.44541 -0.41901 -0.41385 -0.40001 -0.39439 -0.38621 -0.38606 -0.37936 -0.37529 -0.36856 -0.36169 -0.35047 -0.34620 -0.33266 -0.31905 -0.31108 -0.30315 -0.29790 -0.29643 -0.29180 -0.26756 -0.25801 -0.22921 -0.21680 -0.20381 -0.20064 -0.19853 -0.07800 -0.05146 -0.04573 -0.01516 -0.01433 0.01093 0.03926 0.05604 0.08892 0.09796 0.10497 0.11266 0.11514 0.12070 0.12295 0.12827 0.12914 0.13250 0.13814 0.14180 0.14784 0.15349 0.15475 0.16724 0.17820 0.18158 0.19659 0.19872 0.20849 0.21568 0.22029 0.22724 0.23659 0.24106 0.24343 0.24729 0.26574 0.27106 0.27607 0.28049 0.28865 0.29946 0.30560 0.31419 0.31844 0.32066 0.33047 0.33465 0.33781 0.34390 0.35270 0.35808 0.35856 0.36072 0.36773 0.36886 0.37521 0.37816 0.38240 0.38642 0.39151 0.39263 0.39305 0.39967 0.40538 0.40633 0.41174 0.41774 0.42182 0.42895 0.43169 0.44135 0.45253 0.45878 0.46920 0.47818 0.48649 0.49729 0.49968 0.50379 0.51798 0.56098 0.56907 0.57315 0.57814 0.59439 0.59549 0.60760 0.61092 0.61952 0.62366 0.63095 0.63769 0.64179 0.65909 0.67139 0.68077 0.70376 0.71912 0.72643 0.76332 0.77389 0.80156 0.82185 0.86732 0.88870 0.89134 0.90606 0.90809 0.92511 0.95059 0.95184 0.95896 0.96444 0.98280 0.98665 0.99674 1.00149 1.02281 1.04127 1.05947 1.09753 1.12091 1.13659 1.15426 1.16614 1.17490 1.18934 1.20003 1.21356 1.24719 1.27100 1.28758 1.31596 1.39834 1.44696 1.45111 1.47197 1.48086 1.53305 22.27237 22.35832 22.46911 22.50107 22.54826 22.56261 22.57068 22.57748 22.61236 22.64181 22.65017 22.66641 22.67840 22.69605 22.72087 22.76348 22.77530 22.79051 31.50273 31.58230 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 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 -0.447374 -0.062558 -0.692245 0.420546 0.167100 0.181339 0.390081 0.286168 -0.017847 -0.473885 -0.378099 -0.456896 -0.246606 -0.432788 -0.378171 -0.345061 -0.262654 -0.240694 -0.215616 -0.234023 0.262242 0.244852 0.322649 0.242405 0.268578 0.241041 0.229512 0.238398 0.232601 0.247420 0.232221 0.230206 0.222796 0.224362 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 N N C C C C C C C C C C C C C C C C C C -0.124725 -0.062558 -0.185150 0.420546 0.167100 0.181339 0.390081 0.286168 -0.017847 -0.231479 -0.109522 -0.215855 -0.017094 -0.194390 -0.145570 -0.097641 -0.030433 -0.010488 0.007180 -0.009661 0.00000 7.91671570e-01 -5.25855420e-01 1.01122251e+00 2.48812352e+02 -2.40095091e+01 2.08516456e+02 1.45352800e+01 -9.85110896e+00 1.57683406e+02 -8.5563 -4.0739 -0.0002 0.0004 0.0007 3.8771 23.3345 25.6852 40.0138 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2924 25.6313 40.0001 110.4825 131.4765 177.1502 205.1613 252.5369 253.5484 272.8772 326.3811 409.5296 422.8521 430.7838 448.8562 472.0972 497.0658 502.0525 516.2778 554.2753 580.8922 597.3335 613.4151 626.1015 641.2584 654.0045 703.8022 727.6573 751.9139 754.7775 772.9218 785.0648 794.5620 813.1409 825.0928 857.7374 861.1928 880.2214 888.2988 917.9341 935.5570 936.4770 967.5197 969.3939 975.3460 987.4552 998.5546 1008.7122 1021.9800 1044.3939 1078.1998 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