Gaussian 09 GINC-KIMIK2075 CBGUSER 000046800 EM64L-G09RevD.01 13-May-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 252.18339999999984 1 1 AuxInfo=1/0/N:6,7,8,12,10,13,16,17,19,20,9,15,18,5,11,14,4,3,2,1/E:(1,2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4,19.1/rA:39OO1N4NC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s1s9;s10;s11s12;s1s2;s14;s15;s15;s4;s16s18;s17s18;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s16;s17;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9565.inp" -scrdir="/scratch/" chk=000046800.chk nprocshared=4 mem=3GB #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 000046800 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 11 14 14 5 6 7 8 18 38 39 9 10 21 22 23 24 25 26 27 28 29 11 30 12 31 13 13 32 33 15 16 17 19 34 20 35 19 20 36 37 1.3609 1.397 1.2219 1.5306 1.5259 1.5261 1.5273 1.4105 1.0113 1.0113 1.3548 1.3547 1.0947 1.0949 1.0934 1.0933 1.0949 1.0948 1.095 1.096 1.095 1.3949 1.0811 1.395 1.083 1.3948 1.3951 1.0861 1.0866 1.4853 1.3798 1.3798 1.3951 1.0859 1.395 1.0858 1.3948 1.3948 1.0871 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|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 11 5 5 5 6 6 7 18 18 38 3 3 9 3 3 3 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 5 5 11 5 5 12 1 1 9 10 10 13 11 11 12 1 1 2 14 14 16 15 15 19 15 15 20 4 4 19 16 16 18 17 17 18 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 6 7 8 7 8 8 38 39 39 9 10 10 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 30 12 31 31 9 13 13 13 32 32 12 33 33 2 15 15 16 17 17 19 34 34 20 35 35 19 20 20 18 36 36 18 37 37 114.3436 108.7549 108.7692 112.2176 110.844 108.1517 108.1176 120.0316 120.0372 119.9312 116.897 116.9003 126.2027 108.6941 108.0588 110.0054 110.0494 111.0583 108.924 109.9652 108.0674 108.6843 108.9851 111.0215 110.0672 109.672 107.6779 109.65 108.2302 113.1933 108.2509 116.9002 126.5957 116.5039 116.894 124.5196 118.5863 120.018 119.9791 120.0028 119.9977 120.0213 119.981 120.0026 120.3813 119.6162 125.593 111.2264 123.179 118.9112 118.8816 122.2072 118.8898 121.7715 119.3384 118.9061 122.457 118.6315 119.9738 120.0168 120.0095 120.0003 119.297 120.7027 119.9871 119.32 120.6926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 38 38 39 39 3 3 10 10 3 3 9 9 5 5 30 30 5 5 31 31 1 1 9 9 10 10 32 32 1 1 2 2 14 14 17 17 14 14 16 16 15 15 34 34 15 15 35 35 4 4 20 20 4 4 19 19 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 11 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 9 13 2 15 9 10 9 10 9 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 19 20 19 20 11 30 11 30 12 31 12 31 1 13 1 13 13 32 13 32 12 33 12 33 11 33 11 33 16 17 16 17 19 34 19 34 20 35 20 35 18 36 18 36 18 37 18 37 16 36 16 36 17 37 17 37 90.1166 -89.9972 0.4498 179.9965 -119.9208 59.9978 119.264 -60.8174 -0.3119 179.6067 56.0366 175.4432 -65.7583 175.5664 -65.0271 53.7715 -66.0745 53.3321 172.1306 65.4396 -175.7058 -56.2786 -54.0816 64.7729 -175.7998 -172.4615 -53.6069 65.8203 62.6098 -179.833 -62.2632 -177.4295 -59.8724 57.6974 -57.346 60.2111 177.7809 179.9998 0.0039 -0.0123 179.9919 179.9381 -0.1779 0.028 179.9121 -179.9509 0.1328 -0.0409 -179.9572 179.8921 0.006 -0.0039 -179.89 0.0197 -179.9579 179.9412 -0.0365 -179.9102 0.04 -0.0241 179.9261 0.0108 -179.9397 179.9885 0.0379 -149.5614 30.4393 29.9982 -150.0011 -179.98 0.2259 0.0192 -179.7748 179.9696 0.8286 -0.0297 -179.1707 0.0046 -179.9577 179.8038 -0.1586 0.0163 -179.8092 179.1905 -0.6351 179.9869 -0.0513 -0.0172 179.9446 -179.9975 -0.1743 0.0066 179.8298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10528 LenP2D= 33486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00233 0.00252 0.00416 0.00751 0.01049 0.01384 0.01553 0.01559 0.01898 0.01974 0.01983 0.02145 0.02149 0.02156 0.02157 0.02165 0.02175 0.02210 0.02232 0.02246 0.02293 0.02316 0.02469 0.02527 0.02668 0.02867 0.05062 0.05425 0.05697 0.05767 0.05791 0.05853 0.05893 0.05916 0.05944 0.06530 0.14658 0.15263 0.15681 0.15749 0.15936 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16010 0.16019 0.16064 0.16133 0.16204 0.16483 0.16624 0.21637 0.22014 0.22058 0.22520 0.23027 0.23731 0.24180 0.25012 0.25147 0.25376 0.26666 0.28357 0.29407 0.29817 0.30965 0.31403 0.34106 0.34161 0.34241 0.34259 0.34267 0.34294 0.34341 0.34461 0.34506 0.34937 0.35152 0.35177 0.35233 0.35259 0.35283 0.35357 0.35433 0.35706 0.38731 0.42421 0.42500 0.42792 0.43517 0.43576 0.44411 0.45638 0.45759 0.45931 0.46507 0.46991 0.48413 0.48874 0.49571 0.53791 0.56127 0.84835 0.98070 RFO step: Lambda=-9.74064172D-07. 1 2 3 0.00246071 0.00000259 0.00000000 0.00000186 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.64346 2.75401 2.37707 2.90068 2.90076 2.90133 2.89129 2.60722 1.92285 1.92290 2.65548 2.66660 2.07827 2.08082 2.07507 2.07528 2.08121 2.07833 2.07685 2.08001 2.07714 2.68739 2.05744 2.67154 2.06812 2.67507 2.65886 2.06697 2.06573 2.75246 2.70020 2.69773 2.63721 2.06907 2.64036 2.06508 2.70863 2.70763 2.07079 2.07093 2.17416 1.91105 1.90902 1.96858 1.91630 1.87854 1.87967 2.11432 2.11391 2.05495 2.08382 2.06197 2.13740 1.89286 1.89875 1.91096 1.92903 1.91213 1.91978 1.91119 1.89976 1.89195 1.92005 1.91144 1.92911 1.91503 1.88190 1.91318 1.91534 1.92256 1.91538 2.06383 2.16916 2.05019 2.06212 2.14311 2.07796 2.18224 1.99882 2.10212 2.11193 2.08249 2.08876 2.08897 2.07645 2.11777 2.12267 1.93330 2.22721 2.05822 2.15324 2.07172 2.11115 2.07084 2.10119 2.10725 2.08328 2.09266 2.10444 2.10517 2.07357 2.09969 2.09619 2.08730 2.10298 2.09475 2.08545 0.00211 3.14082 0.00675 -3.13462 -2.10862 1.03640 2.07397 -1.06419 -0.01735 3.12768 1.04899 -3.13522 -1.03669 -3.13804 -1.03906 1.05946 -1.09666 1.00231 3.10084 1.05493 -3.12865 -1.02951 -1.04246 1.05715 -3.12690 -3.08313 -0.98352 1.11562 1.07028 -3.12750 -1.04311 -3.10299 -1.01758 1.06681 -1.03787 1.04753 3.13192 3.14089 -0.00091 0.00018 3.14157 -3.13966 0.00186 -0.00166 3.13986 3.14103 -0.00043 0.00298 -3.13848 3.13772 -0.00083 -0.00381 3.14083 -0.00184 3.14018 3.13962 -0.00154 -3.13695 0.00381 0.00190 -3.14052 -0.00054 -3.14128 3.14062 -0.00011 3.13741 -0.00387 -0.00394 3.13796 -3.13999 0.00211 0.00131 -3.13978 3.14103 0.00006 -0.00025 -3.14122 -0.00106 3.14052 3.14002 -0.00159 -0.00104 3.14097 3.13993 -0.00126 3.14115 -0.00042 -0.00024 3.14137 -3.14011 0.00108 0.00129 -3.14071 -0.00007 0.00028 -0.00039 0.00011 0.00001 -0.00009 0.00002 -0.00001 0.00000 0.00000 0.00018 0.00014 0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00004 -0.00003 0.00003 0.00005 0.00000 0.00012 -0.00005 0.00001 0.00000 -0.00004 0.00003 0.00004 0.00004 0.00000 0.00000 0.00001 0.00002 0.00008 0.00001 0.00001 -0.00007 0.00006 -0.00009 0.00002 0.00001 -0.00005 0.00006 0.00000 -0.00001 0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00002 -0.00002 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00007 0.00000 0.00007 0.00003 0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00006 -0.00004 -0.00002 -0.00013 -0.00006 0.00020 -0.00007 0.00010 -0.00003 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00006 -0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00002 0.00000 -0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 0.00015 -0.00004 0.00010 0.00005 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00003 0.00000 0.00002 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00004 0.00000 0.00011 0.00001 0.00004 0.00002 0.00001 0.00002 0.00000 0.00002 0.00012 -0.00006 0.00000 0.00004 0.00001 0.00007 -0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00018 0.00012 -0.00015 0.00010 0.00003 -0.00007 -0.00005 -0.00005 -0.00002 0.00007 -0.00002 -0.00002 0.00004 0.00008 -0.00005 -0.00001 -0.00003 0.00005 -0.00004 -0.00009 0.00011 -0.00004 0.00003 0.00000 -0.00002 0.00004 -0.00002 -0.00008 -0.00002 0.00007 0.00000 -0.00003 -0.00005 0.00008 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-0.00015 -0.00019 -0.00007 0.00004 -0.00003 0.00007 0.00005 0.00008 0.00002 0.00005 0.00015 0.00096 -0.00045 0.00015 0.00002 -0.00019 0.00015 0.00001 0.00000 -0.00002 0.00028 0.00033 0.00000 -0.00001 -0.00001 0.00010 -0.00002 0.00000 0.00005 -0.00005 -0.00011 -0.00003 0.00002 -0.00002 0.00001 0.00012 0.00002 0.00002 -0.00002 -0.00018 0.00000 0.00007 0.00010 0.00000 0.00000 0.00001 0.00003 0.00015 0.00003 0.00001 -0.00020 0.00022 -0.00054 -0.00004 -0.00002 -0.00004 0.00043 -0.00003 -0.00008 0.00011 0.00007 -0.00022 0.00015 -0.00016 0.00005 0.00022 0.00005 -0.00006 -0.00010 -0.00022 -0.00002 0.00006 0.00016 -0.00003 0.00004 -0.00011 0.00002 -0.00001 -0.00004 -0.00005 0.00019 0.00000 -0.00004 0.00003 -0.00027 -0.00004 0.00031 0.00019 0.00000 -0.00020 0.00009 0.00013 -0.00021 0.00023 -0.00006 -0.00016 -0.00041 -0.00040 0.00081 -0.00018 0.00026 -0.00008 0.00011 0.00021 -0.00032 -0.00003 0.00007 -0.00004 0.00007 0.00007 -0.00014 0.00000 -0.00010 0.00010 0.00014 -0.00025 0.00011 -0.00307 -0.00341 -0.00189 -0.00096 -0.00115 0.00008 -0.00094 0.00029 -0.00108 0.00015 0.00239 0.00239 0.00243 0.00186 0.00185 0.00189 0.00234 0.00233 0.00237 0.00048 0.00053 0.00061 0.00056 0.00060 0.00068 0.00037 0.00042 0.00050 -0.00293 -0.00303 -0.00279 -0.00271 -0.00281 -0.00257 -0.00252 -0.00262 -0.00238 0.00045 0.00041 0.00010 0.00006 0.00075 -0.00005 -0.00054 -0.00134 -0.00136 -0.00106 -0.00009 0.00021 0.00039 0.00075 0.00114 0.00149 0.00053 0.00018 0.00024 -0.00011 -0.00002 -0.00036 -0.00034 -0.00068 -0.00032 0.00004 0.00003 0.00039 0.00009 0.00037 0.00109 0.00137 -0.00002 -0.00047 -0.00029 -0.00074 -0.00018 -0.00025 0.00010 0.00004 0.00013 0.00010 0.00059 0.00056 0.00025 0.00020 0.00031 0.00027 0.00019 0.00021 0.00022 0.00025 -0.00038 -0.00033 -0.00041 -0.00037 0.00006 0.00110 -0.00049 0.00025 0.00007 -0.00021 0.00016 0.00002 0.00000 -0.00002 0.00022 0.00030 0.00000 0.00001 -0.00005 0.00011 0.00002 0.00000 0.00005 -0.00001 -0.00011 0.00008 0.00003 0.00002 0.00004 0.00014 0.00004 0.00002 0.00000 -0.00006 -0.00006 0.00006 0.00014 0.00000 0.00006 -0.00001 0.00001 0.00011 0.00003 0.00001 -0.00003 0.00034 -0.00069 0.00006 0.00002 -0.00011 0.00039 -0.00007 -0.00010 0.00017 0.00004 -0.00024 0.00019 -0.00008 0.00000 0.00021 0.00002 0.00000 -0.00015 -0.00031 0.00009 0.00002 0.00019 -0.00002 0.00003 -0.00006 0.00001 -0.00009 -0.00006 0.00002 0.00019 -0.00002 -0.00009 0.00012 -0.00026 0.00000 0.00026 0.00043 -0.00023 -0.00020 0.00007 0.00016 -0.00023 0.00023 -0.00001 -0.00021 -0.00039 -0.00041 0.00080 -0.00021 0.00023 -0.00002 0.00006 0.00027 -0.00033 -0.00004 0.00012 -0.00008 0.00004 0.00006 -0.00009 0.00000 -0.00013 0.00012 0.00009 -0.00023 0.00014 -0.00263 -0.00239 -0.00133 -0.00087 0.00056 0.00272 0.00075 0.00291 0.00069 0.00285 0.00217 0.00214 0.00209 0.00155 0.00152 0.00147 0.00195 0.00193 0.00188 0.00005 0.00015 0.00025 0.00005 0.00015 0.00024 -0.00005 0.00005 0.00015 -0.00359 -0.00369 -0.00352 -0.00320 -0.00330 -0.00313 -0.00303 -0.00314 -0.00296 0.00051 0.00044 0.00014 0.00007 0.00143 0.00022 -0.00083 -0.00204 -0.00162 -0.00143 0.00062 0.00080 0.00070 0.00044 0.00182 0.00157 0.00000 0.00008 -0.00018 -0.00010 -0.00010 -0.00062 0.00013 -0.00038 -0.00036 0.00017 -0.00044 0.00009 0.00061 0.00085 0.00110 0.00134 -0.00009 -0.00044 -0.00031 -0.00066 -0.00013 -0.00005 0.00011 0.00019 0.00016 0.00004 0.00052 0.00039 0.00025 0.00017 0.00016 0.00008 0.00012 0.00025 0.00019 0.00032 -0.00033 -0.00025 -0.00040 -0.00031 2.64352 2.75511 2.37658 2.90094 2.90083 2.90112 2.89145 2.60724 1.92284 1.92288 2.65570 2.66689 2.07827 2.08083 2.07503 2.07539 2.08123 2.07834 2.07690 2.08000 2.07703 2.68747 2.05747 2.67156 2.06816 2.67520 2.65890 2.06699 2.06573 2.75240 2.70014 2.69780 2.63735 2.06907 2.64042 2.06508 2.70864 2.70773 2.07082 2.07094 2.17413 1.91139 1.90833 1.96864 1.91631 1.87843 1.88006 2.11425 2.11381 2.05513 2.08386 2.06173 2.13758 1.89278 1.89875 1.91118 1.92904 1.91213 1.91964 1.91088 1.89985 1.89197 1.92024 1.91142 1.92914 1.91497 1.88191 1.91309 1.91529 1.92257 1.91557 2.06381 2.16907 2.05031 2.06186 2.14311 2.07822 2.18267 1.99859 2.10192 2.11200 2.08265 2.08853 2.08920 2.07643 2.11756 2.12228 1.93289 2.22801 2.05801 2.15347 2.07170 2.11121 2.07111 2.10086 2.10721 2.08340 2.09258 2.10448 2.10523 2.07348 2.09970 2.09606 2.08742 2.10307 2.09452 2.08559 -0.00052 3.13843 0.00542 -3.13549 -2.10807 1.03912 2.07472 -1.06128 -0.01665 3.13053 1.05116 -3.13308 -1.03460 -3.13649 -1.03754 1.06093 -1.09471 1.00424 3.10272 1.05498 -3.12850 -1.02926 -1.04241 1.05729 -3.12665 -3.08318 -0.98347 1.11577 1.06669 -3.13119 -1.04663 -3.10619 -1.02088 1.06368 -1.04091 1.04440 3.12896 3.14140 -0.00047 0.00032 -3.14155 -3.13824 0.00208 -0.00249 3.13783 3.13941 -0.00186 0.00360 -3.13767 3.13842 -0.00039 -0.00199 -3.14079 -0.00185 3.14026 3.13944 -0.00164 -3.13704 0.00320 0.00204 -3.14091 -0.00090 -3.14110 3.14018 -0.00003 3.13802 -0.00302 -0.00284 3.13930 -3.14008 0.00167 0.00099 -3.14044 3.14090 0.00001 -0.00015 -3.14103 -0.00089 3.14055 3.14054 -0.00120 -0.00079 3.14113 3.14009 -0.00117 3.14127 -0.00017 -0.00005 -3.14150 -3.14043 0.00083 0.00089 -3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000386 0.000051 0.008419 0.002460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.513165e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 11 14 14 5 6 7 8 18 38 39 9 10 21 22 23 24 25 26 27 28 29 11 30 12 31 13 13 32 33 15 16 17 19 34 20 35 19 20 36 37 1.3989 1.4574 1.2579 1.535 1.535 1.5353 1.53 1.3797 1.0175 1.0176 1.4052 1.4111 1.0998 1.1011 1.0981 1.0982 1.1013 1.0998 1.099 1.1007 1.0992 1.4221 1.0887 1.4137 1.0944 1.4156 1.407 1.0938 1.0931 1.4565 1.4289 1.4276 1.3955 1.0949 1.3972 1.0928 1.4333 1.4328 1.0958 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 11 5 5 5 6 6 7 18 18 38 3 3 9 3 3 3 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 5 5 11 5 5 12 1 1 9 10 10 13 11 11 12 1 1 2 14 14 16 15 15 19 15 15 20 4 4 19 16 16 18 17 17 18 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 6 7 8 7 8 8 38 39 39 9 10 10 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 30 12 31 31 9 13 13 13 32 32 12 33 33 2 15 15 16 17 17 19 34 34 20 35 35 19 20 20 18 36 36 18 37 37 124.5701 109.4949 109.3789 112.7914 109.7956 107.6323 107.6972 121.1417 121.1181 117.7402 119.394 118.1419 122.4638 108.4527 108.7904 109.4901 110.5251 109.5572 109.9956 109.5031 108.8485 108.4009 110.0109 109.5175 110.5301 109.7231 107.825 109.6172 109.7412 110.1544 109.7433 118.2488 124.2838 117.4674 118.1507 122.791 119.0584 125.0331 114.5242 120.4425 121.0049 119.3178 119.6773 119.6892 118.9716 121.3393 121.6201 110.7701 127.6098 117.9272 123.3718 118.701 120.96 118.6505 120.3895 120.7367 119.363 119.9003 120.5758 120.6174 118.8068 120.3036 120.103 119.5934 120.4918 120.0206 119.4876 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 38 38 39 39 3 3 10 10 3 3 9 9 5 5 30 30 5 5 31 31 1 1 9 9 10 10 32 32 1 1 2 2 14 14 17 17 14 14 16 16 15 15 34 34 15 15 35 35 4 4 20 20 4 4 19 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 11 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 9 13 2 15 9 10 9 10 9 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 19 20 19 20 11 30 11 30 12 31 12 31 1 13 1 13 13 32 13 32 12 33 12 33 11 33 11 33 16 17 16 17 19 34 19 34 20 35 20 35 18 36 18 36 18 37 18 37 16 36 16 36 17 37 17 0.1211 179.9556 0.3865 -179.6006 -120.8151 59.3816 118.8296 -60.9737 -0.9939 179.2028 60.1028 -179.6348 -59.3982 -179.7964 -59.534 60.7026 -62.834 57.4284 177.665 60.4429 -179.2586 -58.9868 -59.7285 60.5701 -179.1581 -176.6502 -56.3517 63.9201 61.3227 -179.1925 -59.7656 -177.788 -58.3032 61.1237 -59.4656 60.0191 179.446 179.9595 -0.0521 0.0103 -180.0014 -179.8895 0.1065 -0.0951 179.9009 179.9677 -0.0246 0.1709 -179.8215 179.7779 -0.0475 -0.2184 -180.0438 -0.1055 179.9191 179.8872 -0.0882 -179.7338 0.2184 0.1091 -179.9387 -0.0308 -179.9818 179.9445 -0.0065 179.7602 -0.222 -0.2259 179.7919 -179.9082 0.1209 0.0749 -179.8961 179.9676 0.0035 -0.0144 -179.9786 -0.0605 179.9385 179.91 -0.0911 -0.0595 179.964 179.9045 -0.072 179.9747 -0.0242 -0.0138 -180.0128 -179.9148 0.0618 0.0737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 252.18339999999984 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9.283959 8.540500 8.528471 9.255740 7.888521 7.148459 8.606731 7.142399 5.067036 7.365930 5.944693 3.444501 4.345396 0.000000 5.836809 4.963246 9.800222 2.686612 9.014722 10.779370 10.733300 9.071001 7.611408 9.895219 7.127273 9.505686 8.188825 4.635767 3.450652 2.163885 3.928738 2.192402 1.095817 3.461024 10.296643 11.435285 11.444357 11.411680 11.381260 10.213522 8.494972 9.914913 8.512604 7.002020 10.977220 10.353124 8.089184 2.499050 5.021513 0.000000 4.795298 5.852377 9.828798 2.685089 8.527441 10.725448 10.692019 9.767395 7.289811 8.800074 6.114430 7.841769 6.451391 4.699837 3.448321 3.924254 2.164567 2.190834 3.460459 1.095890 10.294048 11.668239 10.998835 10.979774 11.631446 10.225959 9.324776 10.831384 9.324642 7.304573 9.851315 8.308479 5.792369 5.019021 2.490256 4.367799 0.000000 6.808027 7.208402 11.695305 1.017526 10.531906 12.627921 12.586087 11.385075 9.199260 10.987193 8.196388 10.146725 8.741115 6.285278 4.838562 4.544029 4.048811 2.095451 3.372544 2.660406 12.144414 13.490152 13.032268 13.004799 13.443043 12.064027 10.867351 12.385493 10.875273 8.989577 12.065055 10.693455 8.179537 5.504591 4.762051 3.701912 2.467329 0.000000 7.124642 6.936892 11.685450 1.017555 10.692236 12.645981 12.599777 11.152629 9.302244 11.352430 8.516116 10.698696 9.303024 6.265875 4.838757 4.045918 4.547074 2.095237 2.659544 3.372300 12.145079 13.410120 13.184147 13.151950 13.357055 12.059475 10.592204 12.075201 10.606084 8.892711 12.446355 11.382521 8.922753 4.768651 5.500560 2.468126 3.700383 1.742024 0.000000 0.9454701 0.1296241 0.1169009 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= 227 227 227 227 227 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10414 LenP2D= 33040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.71D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 226 226 226 227 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.269220950887 -879.245400219834 0.023820731054 -879.505923146081 -0.260522926248 -879.551328461068 -0.045405314987 -879.647382180024 -0.096053718955 -879.650878271768 -0.003496091745 -879.651562915582 -0.000684643813 -879.651671289981 -0.000108374399 -879.651679891923 -0.000008601943 -879.651582535964 0.000097355959 -879.651586731312 -0.000004195347 -879.651584013747 0.000002717565 -879.651587439592 -0.000003425846 -879.651587528437 -0.000000088845 -879.651587528869 -0.000000000432 -879.651587528957 -0.000000000087 -879.651587528986 -0.000000000029 -879.651587529 17 8.765709619325e+02 -4.985986078823e+03 1.752489727354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.93530985e+00 1.89571910e+00 4.34811682e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009691941 0.008775125 0.017204415 0.031470164 -0.015412462 -0.031480918 -0.001020231 0.000869166 0.000165929 0.021981661 -0.005043987 -0.003573432 0.034421654 0.051372889 -0.012791853 0.003172624 0.005265187 0.000442448 0.002635740 0.004490317 -0.003308934 0.008966322 0.001206388 -0.001646150 -0.040066460 0.004458971 0.006410585 0.013545317 -0.039527661 0.004459143 0.025468356 -0.011709130 0.004313262 0.000754817 -0.011135787 0.002371622 -0.005695016 -0.012230485 0.003664112 -0.065535386 0.012907956 0.000980788 0.054631050 -0.009779379 0.001931468 -0.025282753 -0.007683940 -0.016102043 -0.018018631 0.018103291 0.022208289 -0.047648709 0.011203598 0.008271414 0.004630549 -0.015985746 -0.018177111 0.015260570 0.012197831 0.014344085 -0.001852351 -0.002012186 -0.002128758 0.003181872 0.003209582 -0.002094773 -0.000391818 -0.003738182 -0.000465449 0.000084317 -0.003373492 0.001690147 0.003542570 0.003529882 0.000115767 -0.001089531 -0.001037402 0.002999433 -0.003680433 0.000058179 0.000669327 0.003478022 0.002027569 -0.000882401 -0.003820199 -0.000134377 0.000407532 0.000020658 0.005482678 -0.001496442 0.006797245 0.000106375 -0.001113245 0.001408373 -0.004792326 0.000458115 -0.005147114 -0.002053555 0.000771561 0.004301955 -0.002591780 -0.003547822 0.005497717 -0.000757245 0.002169745 -0.005009005 -0.002021636 -0.002264591 -0.003050099 0.004004029 0.003675268 -0.003504372 0.002366508 0.002452455 -0.004747502 -0.000614765 -0.001102986 0.065535386 0.014822688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -879.687499162843 -879.687927225077 -0.000428062234 -879.687912797531 0.000014427545 -879.687929484186 -0.000016686654 -879.687897731035 0.000031753150 -879.687901325664 -0.000003594628 -879.687899041309 0.000002284355 -879.687902273722 -0.000003232413 -879.687902464370 -0.000000190647 -879.687902465089 -0.000000000719 -879.687902465215 -0.000000000126 -879.687902465270 -0.000000000055 -879.687902465 12 8.752806651773e+02 -4.932660251189e+03 1.726843126614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.912841 -18.853263 -14.279207 -14.105309 -10.123264 -10.095454 -10.095191 -10.089750 -10.089732 -10.088074 -10.049866 -10.042964 -10.036595 -10.036249 -10.028274 -10.001638 -9.998203 -9.996679 -9.990356 -9.990054 -1.106312 -1.075589 -1.036041 -0.938825 -0.911599 -0.858719 -0.829841 -0.823888 -0.823659 -0.806089 -0.770892 -0.766709 -0.748020 -0.709801 -0.678402 -0.664269 -0.648766 -0.633802 -0.615865 -0.608387 -0.593878 -0.574068 -0.571055 -0.564751 -0.556341 -0.544729 -0.537082 -0.525754 -0.519391 -0.508002 -0.504058 -0.503002 -0.501763 -0.499194 -0.492243 -0.479963 -0.472463 -0.463749 -0.461566 -0.456893 -0.444581 -0.431580 -0.430721 -0.414362 -0.405629 -0.386362 -0.363447 -0.360441 -0.329516 -0.324990 -0.315082 -0.271062 -0.178793 -0.170829 -0.151432 -0.121613 -0.121124 -0.078906 -0.073097 -0.072927 -0.067980 -0.063505 -0.030768 -0.029822 -0.027102 -0.023818 -0.008737 -0.000435 0.003101 0.006859 0.016445 0.021036 0.023518 0.028085 0.029136 0.041419 0.044690 0.047864 0.068162 0.074205 0.075810 0.078133 0.081575 0.085940 0.087404 0.101944 0.106797 0.124408 0.128687 0.133785 0.143698 0.145808 0.146639 0.153176 0.162831 0.167324 0.168132 0.173680 0.182385 0.190589 0.193055 0.202825 0.208379 0.212227 0.224071 0.227140 0.235081 0.245781 0.247913 0.249345 0.250588 0.265502 0.271567 0.273272 0.276121 0.278834 0.288520 0.291746 0.294430 0.294627 0.306311 0.308123 0.321399 0.329646 0.337615 0.340635 0.349340 0.355440 0.359326 0.373390 0.380283 0.389567 0.396627 0.400739 0.408725 0.414024 0.443865 0.452772 0.459635 0.490235 0.508640 0.524999 0.534519 0.540239 0.542814 0.554623 0.566579 0.567094 0.578087 0.587004 0.616806 0.645916 0.654394 0.698045 0.711252 0.715979 0.732153 0.740228 0.775188 0.776001 0.798835 0.815196 0.818334 0.827866 0.834981 0.852805 0.858984 0.862163 0.889027 0.902070 0.913568 0.927343 0.937909 0.952156 0.964893 0.975149 0.984225 0.989852 0.995487 1.017111 1.023276 1.053408 1.066381 1.073515 1.074779 1.100425 1.123024 1.148383 1.160414 1.193054 1.272502 1.314885 1.341805 1.371960 1.390484 1.461853 1.631069 1.669171 22.167067 22.201402 22.377648 22.392663 22.417090 22.419891 22.432607 22.461536 22.484523 22.494136 22.525603 22.573304 22.602109 22.631289 22.658593 22.692778 31.341156 31.397572 41.429839 41.465789 29.114957 29.116728 22.049750 22.046397 15.956982 15.956341 15.955713 15.955856 15.955938 15.955755 15.957770 15.954334 15.951875 15.955513 15.953895 15.953315 15.954686 15.954688 15.954636 15.954643 2.496390 1.797883 2.774042 1.868517 1.568272 1.585592 1.461633 1.590940 1.479410 1.678714 1.730691 1.616347 1.554580 1.772299 1.530216 1.563249 1.411214 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2.211811 2.117758 1.529506 2.013413 2.093507 1.550802 2.180858 1.700250 2.713553 1.775530 2.261458 3.319200 2.043310 2.220941 2.387232 3.101633 2.369368 2.150603 2.721089 2.234952 1.960308 2.761416 2.485330 2.673581 2.240142 2.520004 2.942854 2.685175 2.711655 2.596130 2.573806 3.088524 2.995782 2.837062 2.959394 2.831371 2.838653 2.789794 2.889695 2.908688 2.899050 2.838667 2.933201 2.784323 2.640219 2.877507 3.038994 2.750244 2.880744 2.565044 2.897713 2.604334 2.667751 2.714870 2.595158 2.677366 2.648332 2.870741 2.776284 2.685386 2.833909 2.987112 2.830559 3.190115 3.236056 3.273571 3.099466 4.380402 5.000656 5.357431 57.406048 57.407573 57.388762 57.406025 57.397406 57.400194 57.405102 57.406968 57.405531 57.399263 57.395201 57.396483 57.396476 57.399682 57.386049 57.381343 80.066983 80.071085 105.847493 105.839935 8.752806651773D+02 PT6923.600S 2017-05-13T18:23:04.000+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 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13232 0.85934 0.94440 0.90493 1.02806 1.19339 1.21532 0.23165 0.38525 0.41865 1.13250 0.85919 0.97066 0.86356 1.24315 1.07888 1.06453 0.38381 0.32733 0.34897 1.15947 0.83078 0.82454 0.83928 0.99956 0.99237 0.99125 0.19925 0.20322 0.19590 1.15904 0.83137 0.81582 0.76055 0.95964 1.07386 1.11828 0.17933 0.35079 0.41675 1.17442 0.81389 0.75739 0.35863 0.86328 0.84211 0.84958 -0.30920 -0.01467 0.07765 1.17432 0.81418 0.73997 0.71459 0.88802 0.89474 0.88200 0.16015 0.14202 0.14817 1.17432 0.81418 0.73994 0.71496 0.89163 0.91960 0.85322 0.16266 0.16683 0.12163 1.17430 0.81419 0.73891 0.72468 0.94063 0.84065 0.88948 0.18171 0.13255 0.15949 1.17427 0.81392 0.74411 0.61043 0.89536 0.90006 0.85855 0.03161 0.21290 0.22439 1.17431 0.81411 0.74880 0.53058 0.94304 0.85871 0.83663 0.20447 0.11076 0.15943 1.17445 0.81391 0.77397 0.32609 0.76750 0.89792 0.86430 -0.04104 -0.00452 0.06621 1.17441 0.81411 0.75750 0.54431 0.91414 0.86823 0.82268 -0.02315 0.15949 0.18161 1.17437 0.81403 0.75389 0.58121 0.93734 0.85936 0.82339 0.09048 0.17304 0.19130 1.17468 0.81376 0.80568 0.26113 0.91227 0.76002 0.75705 0.05965 0.14816 0.15689 1.17425 0.81397 0.74543 0.46276 0.87160 0.89430 0.87769 -0.08031 -0.05496 0.05583 1.17442 0.81400 0.75726 0.55547 0.92879 0.85903 0.81141 0.05426 0.17111 0.18853 1.17442 0.81398 0.75668 0.56247 0.93645 0.85494 0.80768 0.05059 0.16670 0.18404 1.17448 0.81408 0.77580 0.31059 0.83906 0.87477 0.82849 -0.06519 -0.07493 0.01644 1.17431 0.81413 0.74508 0.55296 0.92653 0.86651 0.84349 0.13628 0.15168 0.18750 1.17431 0.81414 0.74560 0.53912 0.91646 0.87117 0.84828 0.11287 0.16440 0.20115 0.50622 0.21195 0.50823 0.23541 0.50944 0.21889 0.50928 0.21870 0.50814 0.23526 0.50621 0.21169 0.50689 0.20943 0.50842 0.23226 0.50677 0.20875 0.50020 0.16333 0.51349 0.24301 0.51175 0.23162 0.50800 0.21081 0.51086 0.22342 0.51295 0.22606 0.51286 0.24981 0.51306 0.25205 0.49124 0.18029 0.49115 0.17980 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.313301 -0.272579 -0.235621 -0.665425 0.586914 -0.558162 -0.558980 -0.596590 -0.465591 -0.380841 0.361207 -0.213322 -0.398398 0.150706 0.239442 -0.314283 -0.307937 0.506412 -0.398466 -0.387493 0.281824 0.256368 0.271666 0.272016 0.256603 0.282098 0.283672 0.259321 0.284484 0.336473 0.243501 0.256626 0.281192 0.265724 0.260989 0.237334 0.234899 0.328465 0.329053 1.00000 3.74721637e+00 7.55398879e-01 -2.29118884e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.5245 1.9200 -0.5824 9.7335 42.3181 -101.6187 -107.4780 13.3738 -11.3876 -12.2755 97.9110 -46.0258 -51.8851 13.3738 -11.3876 -12.2755 -85.6659 -49.6647 -33.2387 27.1967 65.9462 -38.1549 25.7698 -26.9081 0.1707 5.5055 -3907.0319 -918.3988 -705.9610 227.0122 -235.0190 42.3002 206.8246 39.3434 233.1551 -1523.9219 -1616.3543 -224.6705 -163.4611 47.1238 8.0479 0 -879.6879025 8.367E-9 1.053E-4 72.7944119,-34.219083,-38.5753289,9.9431095,-8.4664014,-9.1265179 C01 [X(C16H19N2O2)] 3.5301981 0.3954715 -0.3332456 @ 0.000196763 -0.000265044 0.000119764 -0.000071237 -0.000287301 0.000287631 0.000120806 0.000105703 -0.000033644 -0.000000146 -0.000023431 -0.000009308 0.000011389 -0.000055653 -0.000061102 0.000007536 0.000038071 0.000017344 -0.000068043 -0.000025498 -0.000037915 0.000016346 -0.000026580 -0.000090357 -0.000162577 -0.000054277 -0.000010116 0.000168725 -0.000074068 0.000143990 -0.000150568 0.000226637 -0.000003428 -0.000110757 0.000035495 -0.000009889 0.000153315 -0.000107483 0.000038834 -0.000122871 0.000595145 -0.000528905 0.000130067 -0.000141600 0.000086052 0.000058238 -0.000035704 -0.000021857 -0.000060255 0.000003237 0.000055154 -0.000113541 0.000039244 -0.000028857 -0.000022179 0.000022410 0.000004055 0.000059624 -0.000009528 0.000001538 -0.000003180 -0.000003521 -0.000003010 0.000012242 -0.000012101 0.000012845 0.000002428 -0.000003424 -0.000034178 -0.000002770 -0.000049147 0.000018237 -0.000003933 0.000006740 -0.000004833 0.000003041 -0.000005179 0.000006184 -0.000041249 -0.000004001 0.000012788 -0.000012802 0.000007029 0.000018372 0.000035164 0.000020526 0.000021017 -0.000020961 0.000041062 0.000007387 0.000007901 0.000024786 -0.000018040 -0.000017847 -0.000012325 0.000014080 -0.000006416 0.000015585 0.000015871 -0.000028805 0.000031242 0.000012651 0.000000945 -0.000023333 -0.000016229 0.000003613 0.000001424 -0.000019153 0.000016203 0.000003863 0.000031673 0.000002966 -0.000000257 0.000007754 0.000012828 0.000001256 -0.000002400 252.18339999999984 AuxInfo=1/0/N:6,7,8,12,10,13,16,17,19,20,9,15,18,5,11,14,4,3,2,1/E:(1,2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4,19.1/rA:39OO1N4NC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s1s9;s10;s11s12;s1s2;s14;s15;s15;s4;s16s18;s17s18;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s16;s17;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000046800 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H19N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 1 1 AuxInfo=1/0/N:6,7,8,12,10,13,16,17,19,20,9,15,18,5,11,14,4,3,2,1/E:(1,2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4,19.1/rA:39OO1N4NC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s1s9;s10;s11s12;s1s2;s14;s15;s15;s4;s16s18;s17s18;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s16;s17;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7787.inp" -scrdir="/scratch/" chk=000046800-Freq.chk nprocshared=4 mem=3GB #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 000046800 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000578 0.000110 0.075017 0.024703 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.368136e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1450.8485428951 238 556 238 72 72 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 39 39 39 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 0 252.18339999999984 AuxInfo=1/0/N:6,7,8,12,10,13,16,17,19,20,9,15,18,5,11,14,4,3,2,1/E:(1,2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4,19.1/rA:39OO1N4NC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s1s9;s10;s11s12;s1s2;s14;s15;s15;s4;s16s18;s17s18;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s16;s17;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372429 0.000000 5.040504 4.837177 0.000000 6.397053 6.501127 11.131853 0.000000 3.746103 4.155950 1.534976 10.052889 0.000000 5.984118 5.870571 1.535015 12.083285 2.507004 0.000000 5.962374 5.841625 1.535317 12.039843 2.505455 2.511925 0.000000 5.146951 4.220816 1.530006 10.714660 2.552762 2.473863 2.475130 0.000000 2.502625 2.798316 2.539319 8.684737 1.405220 3.591484 3.575210 2.823603 0.000000 4.230907 5.244889 2.527960 10.623589 1.411102 3.027760 3.039905 3.853552 2.468719 0.000000 1.398857 2.911711 3.837592 7.795858 2.426663 4.753768 4.739612 4.244690 1.422107 2.836418 0.000000 3.671186 5.283857 3.822510 9.892565 2.423254 4.340296 4.347453 4.974665 2.833014 1.413718 2.440603 0.000000 2.367393 4.307677 4.339372 8.488341 2.804491 5.058075 5.054210 5.140406 2.462975 2.455097 1.415584 1.407008 0.000000 1.457357 1.257893 5.443386 5.688833 4.442096 6.448448 6.419052 5.124887 3.042350 5.259565 2.528673 4.959765 3.755623 0.000000 2.398102 2.437226 6.898496 4.233570 5.853798 7.880970 7.846643 6.550126 4.467510 6.560782 3.738779 6.068518 4.738811 1.456539 0.000000 3.724832 2.905627 7.715649 3.713064 6.864999 8.708367 8.668236 7.109905 5.460026 7.731784 4.976203 7.376366 6.091375 2.472385 1.428881 0.000000 2.763878 3.721189 7.734108 3.716097 6.503414 8.669038 8.637240 7.609477 5.205582 6.945137 4.147836 6.176554 4.772815 2.539101 1.427579 2.457418 0.000000 5.052122 5.146685 9.752222 1.379681 8.680820 10.711007 10.669918 9.350600 7.308343 9.282926 6.448927 8.604496 7.207937 4.309286 2.853889 2.453704 2.456996 0.000000 4.855397 4.300468 9.098473 2.443333 8.200544 10.078894 10.035817 8.504350 6.796566 8.995255 6.188585 8.524218 7.181950 3.764512 2.457829 1.395549 2.832930 1.433345 0.000000 4.160980 4.890725 9.115038 2.443377 7.899847 10.045559 10.010022 8.928601 6.593618 8.326841 5.542041 7.506427 6.099462 3.808419 2.455423 2.828378 1.397219 1.432815 2.467110 0.000000 5.686703 5.526504 2.152780 11.595585 2.723059 1.099774 3.458903 2.707732 3.498602 3.331736 4.572753 4.440189 4.966216 6.086203 7.469129 8.264358 8.261029 10.241054 9.608546 9.606240 0.000000 6.924820 6.545206 2.158152 12.898529 3.459262 1.101123 2.729999 2.667115 4.482848 4.039463 5.738151 5.394547 6.118868 7.257027 8.697410 9.418485 9.576046 11.526714 10.802721 10.941731 1.808636 0.000000 6.292081 6.551426 2.164905 12.557685 2.732386 1.098081 2.749144 3.436045 4.011305 2.698318 4.966535 3.986534 4.958314 6.968741 8.377860 9.328607 9.020201 11.191047 10.675866 10.407194 1.795493 1.801434 0.000000 6.283683 6.534833 2.165420 12.528442 2.739303 2.741429 1.098192 3.436825 4.006498 2.721503 4.964967 4.005920 4.967080 6.952661 8.357309 9.301994 9.002491 11.164084 10.646507 10.385915 3.742916 3.074647 2.520309 0.000000 6.901254 6.510198 2.159320 12.849158 3.458814 2.739675 1.101329 2.660663 4.466126 4.053956 5.723675 5.404393 6.116245 7.223389 8.658413 9.371791 9.540797 11.480047 10.752845 10.902145 3.736592 2.494814 3.100514 1.801863 0.000000 5.638914 5.473086 2.152394 11.513487 2.710976 3.458392 1.099806 2.717972 3.462975 3.335655 4.537141 4.435819 4.945058 6.028474 7.402477 8.190147 8.196546 10.162866 9.528998 9.535641 4.280707 3.733533 3.743455 1.795171 1.808885 0.000000 4.843054 3.749912 2.164186 10.178241 2.809869 3.439812 2.697718 1.099022 2.751694 4.143845 4.092730 5.116639 5.106581 4.692115 6.074389 6.571314 7.174558 8.827381 7.952234 8.460294 3.720747 3.672731 4.289871 3.721156 2.984637 2.475503 0.000000 6.243811 5.184134 2.140903 11.683067 3.482131 2.658009 2.674238 1.100694 3.915056 4.656232 5.337126 5.888811 6.178561 6.161784 7.565211 8.030528 8.669178 10.330734 9.417059 9.970195 3.028667 2.375855 3.657288 3.664556 2.385934 3.065669 1.799048 0.000000 4.834503 3.754916 2.162946 10.188719 2.795947 2.708815 3.440466 1.099172 2.741943 4.125436 4.078840 5.095424 5.087044 4.692812 6.078607 6.583393 7.174173 8.836316 7.965658 8.462901 2.476544 3.016730 3.724798 4.289843 3.675792 3.720968 1.802353 1.799195 0.000000 2.733196 2.043598 2.806249 8.373577 2.209891 3.908147 3.883871 2.464692 1.088748 3.474862 2.153153 3.920648 3.429023 2.704417 4.155181 4.909466 5.149968 6.996799 6.293605 6.484154 3.736154 4.626593 4.565263 4.552655 4.599208 3.690914 2.215110 3.543626 2.217097 0.000000 5.323769 6.267460 2.762019 11.713545 2.204917 2.906855 2.931553 4.260991 3.469974 1.094404 3.930520 2.167775 3.435992 6.342411 7.654076 8.813394 8.028081 10.375448 10.085477 9.405061 3.432218 3.798838 2.233121 2.271075 3.827339 3.453072 4.675299 4.861902 4.658018 4.401635 0.000000 4.534779 6.322548 4.695987 10.528119 3.416009 5.041655 5.054646 5.959284 3.926805 2.170091 3.431262 1.093791 2.167945 5.901269 6.902525 8.259203 6.835531 9.290461 9.337628 8.101030 5.185532 6.071456 4.483582 4.509109 6.088325 5.189574 6.136367 6.814392 6.113549 5.014359 2.480852 0.000000 2.545440 4.811131 5.432415 8.042619 3.897477 6.115253 6.111165 6.195403 3.445046 3.451530 2.167462 2.185065 1.093135 4.001604 4.681281 6.099195 4.387719 6.841886 7.030980 5.605146 5.971000 7.187474 5.965832 5.974853 7.184500 5.948922 6.110776 7.247910 6.090480 4.313191 4.343489 2.517159 0.000000 4.084575 2.576378 7.375930 4.605548 6.724817 8.371227 8.330485 6.580226 5.347007 7.749124 5.152020 7.592542 6.411700 2.656111 2.177325 1.094903 3.444425 3.450240 2.166174 3.923131 7.936543 8.979873 9.093678 9.065820 8.931254 7.863614 6.021647 7.415927 6.037908 4.610766 8.799165 8.553912 6.595133 0.000000 2.395843 4.034887 7.424284 4.600664 6.071002 8.313197 8.287140 7.516633 4.892609 6.310634 3.646538 5.390380 3.988311 2.777192 2.182223 3.447572 1.092795 3.447416 3.925699 2.160716 7.944751 9.283959 8.540499 8.528471 9.255740 7.888521 7.148459 8.606731 7.142399 5.067035 7.365930 5.944693 3.444501 4.345396 0.000000 5.836808 4.963246 9.800223 2.686612 9.014723 10.779370 10.733300 9.071001 7.611408 9.895220 7.127274 9.505686 8.188825 4.635768 3.450652 2.163885 3.928738 2.192401 1.095816 3.461024 10.296643 11.435285 11.444357 11.411681 11.381260 10.213523 8.494973 9.914914 8.512605 7.002020 10.977221 10.353124 8.089184 2.499050 5.021513 0.000000 4.795298 5.852376 9.828798 2.685090 8.527441 10.725448 10.692020 9.767395 7.289811 8.800075 6.114431 7.841769 6.451391 4.699837 3.448322 3.924253 2.164567 2.190834 3.460460 1.095890 10.294048 11.668239 10.998835 10.979775 11.631446 10.225960 9.324777 10.831385 9.324643 7.304573 9.851316 8.308479 5.792369 5.019020 2.490257 4.367799 0.000000 6.808027 7.208402 11.695306 1.017527 10.531906 12.627922 12.586088 11.385075 9.199260 10.987194 8.196389 10.146726 8.741115 6.285279 4.838562 4.544029 4.048811 2.095451 3.372545 2.660406 12.144414 13.490152 13.032268 13.004800 13.443044 12.064028 10.867352 12.385494 10.875274 8.989577 12.065055 10.693455 8.179537 5.504591 4.762051 3.701911 2.467329 0.000000 7.124641 6.936892 11.685450 1.017554 10.692235 12.645980 12.599777 11.152628 9.302243 11.352430 8.516117 10.698696 9.303024 6.265874 4.838756 4.045918 4.547074 2.095237 2.659545 3.372300 12.145078 13.410120 13.184147 13.151950 13.357055 12.059475 10.592204 12.075201 10.606084 8.892711 12.446355 11.382521 8.922753 4.768650 5.500560 2.468125 3.700382 1.742025 0.000000 C16H19N2O2(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 0 252.18339999999984 AuxInfo=1/0/N:6,7,8,12,10,13,16,17,19,20,9,15,18,5,11,14,4,3,2,1/E:(1,2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4,19.1/rA:39OO1N4NC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s1s9;s10;s11s12;s1s2;s14;s15;s15;s4;s16s18;s17s18;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s16;s17;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9454701 0.1296241 0.1169009 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= 12561 NPrTT= 64023 LenC2= 10414 LenP2D= 33040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.71D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.326528277190 -879.444049022957 -0.117520745767 -879.533054578709 -0.089005555752 -878.734502567065 0.798552011644 -879.615463454054 -0.880960886989 -879.678857537415 -0.063394083361 -879.686848741142 -0.007991203727 -879.687615378780 -0.000766637638 -879.687711775177 -0.000096396396 -879.687729909765 -0.000018134589 -879.687735331297 -0.000005421532 -879.687936083555 -0.000200752258 -879.687940727074 -0.000004643519 -879.687938674171 0.000002052903 -879.687940933172 -0.000002259001 -879.687941026565 -0.000000093393 -879.687941026848 -0.000000000283 -879.687941027155 -0.000000000307 -879.687941027189 -0.000000000034 -879.687941027224 -0.000000000035 -879.687941027 20 8.752804839695e+02 -4.932659906970e+03 1.726842939078e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.20D+03 2.54D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 3.46D+02 4.03D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.16D+00 1.94D-01. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.28D-04 3.21D-03. 75 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 4.56D-08 2.73D-05. 12 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.40D-12 2.57D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.42D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 557 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.395 -3.537 192.686 0.418 0.099 94.481 696.676 19.448 398.774 1.401 0.555 143.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3681.700S 2017-05-13T18:38:36.000+02:00 -18.91284 -18.85327 -14.27921 -14.10531 -10.12327 -10.09545 -10.09520 -10.08975 -10.08973 -10.08808 -10.04987 -10.04296 -10.03659 -10.03625 -10.02828 -10.00164 -9.99821 -9.99668 -9.99036 -9.99006 -1.10631 -1.07559 -1.03604 -0.93883 -0.91160 -0.85872 -0.82984 -0.82389 -0.82366 -0.80609 -0.77089 -0.76671 -0.74802 -0.70980 -0.67840 -0.66427 -0.64877 -0.63380 -0.61587 -0.60839 -0.59388 -0.57407 -0.57106 -0.56475 -0.55634 -0.54473 -0.53708 -0.52575 -0.51939 -0.50800 -0.50406 -0.50300 -0.50176 -0.49920 -0.49224 -0.47996 -0.47246 -0.46375 -0.46157 -0.45690 -0.44458 -0.43158 -0.43072 -0.41436 -0.40563 -0.38636 -0.36345 -0.36044 -0.32952 -0.32499 -0.31508 -0.27106 -0.17879 -0.17083 -0.15144 -0.12162 -0.12113 -0.07891 -0.07310 -0.07293 -0.06798 -0.06350 -0.03077 -0.02983 -0.02711 -0.02382 -0.00874 -0.00043 0.00310 0.00686 0.01644 0.02104 0.02352 0.02808 0.02913 0.04142 0.04468 0.04786 0.06816 0.07420 0.07582 0.07813 0.08158 0.08594 0.08740 0.10195 0.10681 0.12440 0.12868 0.13376 0.14370 0.14580 0.14664 0.15317 0.16282 0.16733 0.16812 0.17368 0.18240 0.19062 0.19302 0.20281 0.20838 0.21223 0.22407 0.22712 0.23507 0.24581 0.24789 0.24933 0.25061 0.26550 0.27158 0.27326 0.27611 0.27884 0.28852 0.29175 0.29444 0.29463 0.30632 0.30813 0.32138 0.32964 0.33764 0.34063 0.34933 0.35543 0.35933 0.37340 0.38028 0.38956 0.39660 0.40076 0.40872 0.41404 0.44386 0.45275 0.45963 0.49023 0.50864 0.52502 0.53453 0.54024 0.54280 0.55463 0.56657 0.56712 0.57809 0.58701 0.61682 0.64590 0.65437 0.69803 0.71126 0.71596 0.73213 0.74021 0.77512 0.77599 0.79883 0.81520 0.81833 0.82790 0.83497 0.85278 0.85897 0.86216 0.88902 0.90207 0.91357 0.92733 0.93791 0.95215 0.96485 0.97516 0.98423 0.98985 0.99547 1.01711 1.02327 1.05341 1.06638 1.07351 1.07479 1.10042 1.12301 1.14837 1.16042 1.19304 1.27250 1.31490 1.34182 1.37196 1.39048 1.46186 1.63107 1.66917 22.16706 22.20140 22.37765 22.39266 22.41709 22.41989 22.43261 22.46153 22.48452 22.49413 22.52560 22.57330 22.60211 22.63128 22.65859 22.69277 31.34115 31.39757 41.42984 41.46579 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.313303 -0.272556 -0.235584 -0.665421 0.586671 -0.558200 -0.558964 -0.596635 -0.465698 -0.380712 0.361400 -0.213342 -0.398287 0.150544 0.239461 -0.314242 -0.307921 0.506378 -0.398477 -0.387468 0.281845 0.256379 0.271688 0.272004 0.256608 0.282105 0.283697 0.259337 0.284495 0.336415 0.243522 0.256657 0.281177 0.265713 0.260966 0.237355 0.234881 0.328458 0.329053 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 O O N N C C C C C C C C C C C C C C C C -0.313303 -0.272556 -0.235584 -0.007910 0.586671 0.251712 0.251753 0.230893 -0.129283 -0.137189 0.361400 0.043315 -0.117111 0.150544 0.239461 -0.048529 -0.046955 0.506378 -0.161121 -0.152587 1.00000 -3.54073492e+00 -4.38038022e-01 3.19653592e-02 3.72395341e+02 -3.53662655e+00 1.92685563e+02 4.18388870e-01 9.88423789e-02 9.44805185e+01 0.0003 0.0004 0.0007 0.5157 8.0245 13.0330 20.4946 29.9980 49.4432 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9685 29.8870 49.4205 62.8301 89.8479 108.2620 128.5196 132.3458 193.0037 229.7925 233.2171 260.3677 274.5342 284.4245 306.3540 330.5774 342.9542 356.9755 368.2979 379.7069 409.4175 411.0463 436.2333 456.9985 465.6853 487.3422 493.6608 527.3501 543.0092 560.7128 618.7148 626.7782 633.1772 663.8724 679.4198 691.0466 752.2919 752.8493 789.5337 800.0216 822.4242 824.3803 847.2732 882.8320 901.5244 911.9743 933.7001 934.5330 963.3059 977.0275 984.6796 984.7631 989.6128 1001.5168 1025.1147 1044.5600 1085.2587 1103.5757 1106.0888 1118.5782 1140.8770 1174.5254 1186.3119 1206.2138 1215.0576 1224.2339 1251.6676 1261.7085 1307.7983 1314.2202 1346.5506 1383.8954 1394.3911 1419.2200 1421.6032 1442.9388 1452.1349 1454.5111 1462.4645 1464.2811 1469.5367 1477.9002 1481.6878 1489.1420 1503.5881 1519.8364 1557.8105 1575.4801 1614.7185 1630.2663 1639.7016 1656.5166 3029.1509 3030.9920 3035.2724 3136.7233 3138.9696 3144.0282 3144.8948 3147.6179 3150.9663 3158.0642 3163.1154 3164.4662 3164.7569 3169.0342 3184.0393 3186.8302 3205.3065 3547.6971 3684.6049 5.5181 3.1963 3.9713 4.9398 7.0561 5.4672 5.2310 2.7993 1.0865 3.6857 4.9138 1.1662 3.6248 5.2854 4.1665 2.9852 1.0637 3.4833 4.5297 3.0723 2.5099 2.5649 4.2567 1.0805 3.1374 3.9533 1.8638 1.5741 3.0540 7.6418 4.8162 6.9318 6.8642 4.5585 6.3719 2.2190 4.2952 8.2834 1.4818 4.2224 5.3351 1.2683 1.8217 4.8209 1.4671 1.9044 2.4059 1.8557 7.8882 1.3577 1.3527 6.0866 1.3439 2.6713 1.4646 1.1929 1.6212 1.4633 1.3120 1.4830 1.2143 1.6786 1.1211 1.7293 1.8808 1.9488 2.0700 2.9104 1.3349 1.3350 2.8534 5.9814 3.9354 1.1373 1.1363 3.1735 1.0484 1.1910 1.3782 1.0659 4.8650 1.1063 1.3966 1.0455 1.0727 3.2276 6.6590 6.5402 7.5159 7.6429 3.0893 1.5149 1.0320 1.0322 1.0329 1.0897 1.0894 1.1052 1.1045 1.0910 1.1051 1.1050 1.1059 1.0966 1.1031 1.0933 1.0948 1.0987 1.0921 1.0458 1.1040 0.0013 0.0017 0.0057 0.0115 0.0336 0.0378 0.0509 0.0289 0.0238 0.1147 0.1575 0.0466 0.1610 0.2519 0.2304 0.1922 0.0737 0.2615 0.3620 0.2610 0.2479 0.2553 0.4773 0.1329 0.4009 0.5532 0.2676 0.2579 0.5306 1.4156 1.0863 1.6044 1.6214 1.1837 1.7330 0.6243 1.4322 2.7661 0.5442 1.5923 2.1261 0.5079 0.7705 2.2138 0.7025 0.9332 1.2358 0.9549 4.3128 0.7636 0.7727 3.4777 0.7754 1.5787 0.9068 0.7669 1.1250 1.0500 0.9457 1.0932 0.9312 1.3643 0.9296 1.4824 1.6360 1.7209 1.9107 2.7298 1.3451 1.3585 3.0483 6.7493 4.5083 1.3496 1.3530 3.8930 1.3025 1.4846 1.7367 1.3466 6.1900 1.4237 1.8065 1.3659 1.4288 4.3926 9.5211 9.5646 11.5459 11.9681 4.8938 2.4492 5.5794 5.5871 5.6069 6.3171 6.3242 6.4366 6.4364 6.3683 6.4648 6.4931 6.5192 6.4697 6.5094 6.4693 6.5396 6.5741 6.6107 7.7553 8.8305 7.2965 0.4128 1.2773 5.5799 0.1551 0.1195 7.1110 1.1849 0.0101 0.0279 0.1651 0.9554 5.6577 4.2646 0.4956 1.4232 0.3282 0.8622 2.3364 5.7122 0.0275 0.0979 2.2284 0.5492 4.0073 2.7938 153.9787 163.4640 1.5686 18.7569 2.1396 33.0394 4.6244 19.9685 15.3089 35.9719 10.8354 72.1287 36.0353 12.5528 16.0559 1.2679 80.2077 36.9126 12.0236 1.4132 10.9888 30.0448 661.9867 0.0007 0.0467 14.7740 0.6646 79.8452 24.7931 0.0424 7.4642 29.7213 1.8225 1.4744 15.6296 477.1535 176.1648 105.4157 0.0422 28.8214 109.7625 82.2782 153.0484 2.8508 124.4671 45.6563 7.8075 23.4590 18.1680 18.5300 0.1107 50.0693 135.4216 13.2165 7.8450 122.4278 135.4165 33.6731 58.9040 73.4688 28.1403 48.7869 701.5790 419.4516 20.9285 230.8077 3.2575 5.5467 5.7866 6.7645 12.7698 0.6731 0.9646 6.1073 21.4521 0.2045 1.4572 8.1433 2.2314 6.0323 3.5067 0.4577 49.2085 218.5609 33.0298 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 0.30 0.00 0.00 -0.10 0.00 0.00 -0.22 0.00 0.00 -0.02 0.05 0.04 -0.13 -0.05 -0.04 -0.13 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 0.11 0.00 0.00 0.17 0.00 0.00 0.08 0.00 0.00 0.16 0.00 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.19 0.08 0.07 -0.11 0.05 0.03 -0.18 0.04 0.04 -0.12 -0.05 -0.03 -0.12 -0.06 -0.03 -0.18 -0.09 -0.07 -0.10 -0.03 -0.02 -0.10 0.00 0.00 -0.16 0.03 0.02 -0.10 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 0.17 0.00 0.00 0.30 0.00 0.00 -0.15 0.00 0.00 0.13 0.00 0.00 -0.33 0.00 0.00 -0.35 0.00 0.00 -0.17 0.00 0.00 0.11 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.02 0.14 -0.09 -0.11 -0.15 0.10 -0.11 0.00 0.00 0.18 0.00 0.00 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