Gaussian 09 GINC-KIMIK2125 CBGUSER 000029887 EM64L-G09RevD.01 1-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 218.1439999999999 0 1 AuxInfo=1/0/N:10,8,9,16,14,17,6,7,13,12,15,5,11,4,3,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,16.1/rA:34OO1ONCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2s4;s4;s12;s12;s3s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14791.inp" -scrdir="/scratch/" chk=000029887.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029887 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 16 16 17 5 11 11 15 34 11 12 29 6 7 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 13 14 15 30 16 31 17 17 32 33 1.4236 1.3735 1.225 1.3609 0.9727 1.3814 1.4134 1.0171 1.5281 1.5279 1.0984 1.5252 1.0981 1.095 1.5251 1.0966 1.0979 1.5269 1.0958 1.097 1.527 1.0969 1.0958 1.0957 1.0969 1.3858 1.3859 1.395 1.0869 1.3947 1.0803 1.395 1.3948 1.0862 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 15 11 11 12 1 1 1 6 6 7 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 1 1 2 4 4 13 12 12 15 12 12 16 3 3 13 14 14 17 15 15 16 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 34 12 29 29 6 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 2 4 4 13 14 14 15 30 30 16 31 31 13 17 17 17 32 32 16 33 33 116.3663 108.9071 128.0029 116.1569 115.8402 109.6092 109.6133 108.4008 111.6116 109.6209 107.9156 111.5888 109.5247 111.8186 109.7456 108.3875 105.5899 111.591 109.7611 109.6087 110.1233 109.9128 105.6733 111.5882 109.7058 109.4374 109.6014 109.4266 106.9688 111.5914 109.4265 109.6873 109.4055 109.6654 106.9513 111.7448 109.6491 109.3678 109.6539 109.3585 106.946 123.2167 109.0335 127.7498 119.339 119.3549 121.3061 119.3466 120.9138 119.7396 119.3517 124.8959 115.7523 120.0191 119.9931 119.9878 119.9975 120.0705 119.9319 120.0102 120.7144 119.2755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 34 34 12 12 29 29 11 11 29 29 1 1 1 7 7 7 18 18 18 1 1 1 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 4 4 14 14 4 4 13 13 12 12 30 30 12 12 31 31 3 3 13 13 14 14 32 32 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 11 11 15 15 11 11 11 11 12 12 12 12 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 7 18 2 4 13 17 1 2 1 2 13 14 13 14 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 15 30 15 30 16 31 16 31 3 17 3 17 17 32 17 32 16 33 16 33 15 33 15 33 58.5845 -178.5939 -61.0322 30.0073 -150.0396 -179.9988 -0.0053 -179.9966 -0.0462 0.0229 179.9734 179.9191 -0.0012 -0.1003 179.9793 176.0186 54.2954 -62.3915 54.3895 -67.3337 175.9794 -65.1156 173.1612 56.4743 -176.0182 61.6156 -54.0244 -54.3915 -176.7577 67.6024 66.1171 -56.2491 -171.8891 -54.2775 -175.9423 66.984 67.3179 -54.3469 -171.4206 -177.8335 60.5017 -56.572 54.2809 -66.9487 176.016 176.4389 55.2094 -61.826 -67.5374 171.233 54.1976 54.2641 176.0605 -66.9666 175.9893 -62.2143 54.7586 -67.0036 54.7928 171.7656 -54.2666 -176.0602 66.9696 66.9752 -54.8185 -171.7887 -176.0143 62.192 -54.7782 -179.9172 0.0608 0.0015 179.9795 179.9155 -0.1034 -0.0032 179.9779 179.9885 -0.005 0.0102 -179.9833 0.0083 179.9972 -179.9745 0.0144 -179.9833 0.0142 0.0102 -179.9923 -0.0119 179.9906 179.9992 0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9316 NPrTT= 47379 LenC2= 8005 LenP2D= 26078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.71D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00481 0.00596 0.00624 0.00714 0.01265 0.01640 0.01785 0.01926 0.01980 0.02024 0.02068 0.02156 0.02157 0.02163 0.02165 0.02182 0.02207 0.02218 0.02230 0.02273 0.03801 0.04070 0.04129 0.04458 0.04731 0.04881 0.04906 0.05540 0.05622 0.06026 0.06078 0.06933 0.07627 0.07892 0.07968 0.08104 0.08141 0.08173 0.08332 0.08786 0.12034 0.12050 0.13978 0.15211 0.15918 0.16000 0.16000 0.16008 0.16050 0.16362 0.17781 0.21427 0.21703 0.22719 0.23141 0.23643 0.24877 0.24991 0.25248 0.25957 0.27959 0.28304 0.28757 0.29595 0.29939 0.30428 0.33662 0.33865 0.33902 0.33952 0.34024 0.34027 0.34039 0.34128 0.34152 0.34196 0.34235 0.34552 0.35184 0.35233 0.35401 0.36574 0.38408 0.42443 0.42935 0.44812 0.45894 0.46285 0.46597 0.48345 0.49298 0.50725 0.51796 0.52875 0.53354 0.90712 RFO step: Lambda=-8.01444281D-08. 1 2 3 0.00151355 0.00000102 0.00000000 0.00000062 0.00000011 0.00000011 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 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 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 2.83328 2.65832 2.37520 2.65987 1.86898 2.62259 2.68411 1.93195 2.90880 2.89991 2.09342 2.92912 2.09428 2.08776 2.92916 2.08946 2.09360 2.92496 2.09077 2.09658 2.92570 2.09672 2.09091 2.09182 2.09681 2.67884 2.68686 2.66175 2.07007 2.66432 2.06144 2.67545 2.66903 2.07019 2.07335 2.02822 1.93026 2.23463 1.99904 2.04951 1.92080 1.85214 1.87623 1.96035 1.91269 1.93900 1.92186 1.89609 1.91530 1.91456 1.93134 1.88398 1.92519 1.91578 1.89744 1.93512 1.91492 1.87435 1.94249 1.91236 1.90878 1.92837 1.90780 1.86221 1.94329 1.90983 1.91186 1.90613 1.92831 1.86259 1.93901 1.92343 1.90560 1.92236 1.90538 1.86648 2.17860 1.87530 2.22927 2.04023 2.14361 2.09934 2.08867 2.12291 2.07160 2.07245 2.09142 2.11931 2.02985 2.14194 2.11140 2.12641 2.07644 2.08033 2.06810 2.10832 2.10677 1.43762 -2.72049 -0.64450 0.03187 -3.11612 3.14125 -0.00034 3.13805 -0.01019 -0.00406 3.13089 3.13046 -0.01485 -0.01061 3.12726 3.04992 0.95286 -1.10321 0.99056 -1.10650 3.12062 -1.17354 3.01259 0.95652 -3.08798 1.05791 -0.98762 -0.98839 -3.12569 1.11197 1.16100 -0.97629 -3.02182 -0.97035 -3.10834 1.13934 1.11551 -1.02248 -3.05798 -3.09088 1.05431 -0.98119 0.96571 -1.14311 3.10381 3.09160 0.98278 -1.05348 -1.12412 3.05025 1.01398 0.96753 3.10317 -1.13483 3.09626 -1.05128 0.99390 -1.14274 0.99290 3.03808 -0.96392 -3.10019 1.13857 1.14707 -0.98920 -3.03363 -3.09252 1.05440 -0.99003 3.13683 -0.00471 -0.00114 3.14050 -3.13629 0.00666 0.00147 -3.13877 3.14152 -0.00008 -0.00012 3.14146 -0.00059 3.14085 3.13962 -0.00213 -3.14065 0.00063 0.00095 -3.14095 -0.00060 3.14129 3.14115 -0.00014 -0.00011 0.00003 0.00007 0.00003 0.00000 -0.00006 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 -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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00007 0.00008 0.00003 0.00003 0.00001 -0.00003 -0.00002 0.00005 0.00006 0.00000 -0.00007 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00007 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00000 -0.00008 0.00002 -0.00002 0.00011 0.00007 -0.00008 -0.00001 0.00009 0.00007 0.00005 0.00001 -0.00003 -0.00004 -0.00004 0.00005 -0.00007 -0.00014 0.00003 0.00006 0.00005 0.00003 0.00000 -0.00001 -0.00002 -0.00005 0.00005 0.00003 -0.00005 0.00006 -0.00004 0.00000 0.00000 0.00001 -0.00003 0.00007 -0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00007 0.00009 -0.00002 -0.00006 0.00009 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00015 0.00019 -0.00004 0.00005 0.00000 0.00009 -0.00007 -0.00002 -0.00004 -0.00003 0.00007 0.00078 0.00081 0.00079 -0.00065 -0.00045 -0.00005 -0.00005 -0.00034 -0.00013 0.00025 0.00045 0.00065 0.00067 0.00004 0.00007 0.00001 -0.00002 0.00002 -0.00008 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0.00011 -0.00011 0.00000 -0.00006 -0.00004 0.00010 0.00106 0.00100 0.00097 -0.00008 -0.00018 -0.00020 -0.00016 -0.00023 -0.00034 0.00074 0.00064 0.00167 0.00211 0.00067 0.00111 0.00015 0.00017 0.00020 0.00012 0.00013 0.00016 0.00038 0.00039 0.00042 -0.00032 -0.00025 -0.00034 -0.00025 -0.00017 -0.00026 -0.00048 -0.00040 -0.00049 0.00013 0.00019 0.00021 0.00007 0.00013 0.00014 0.00018 0.00024 0.00025 0.00023 0.00018 0.00021 0.00013 0.00008 0.00011 0.00028 0.00024 0.00026 -0.00022 -0.00027 -0.00029 -0.00023 -0.00028 -0.00030 -0.00032 -0.00036 -0.00039 0.00002 0.00010 0.00006 0.00005 0.00012 0.00008 0.00004 0.00011 0.00008 0.00045 0.00038 0.00002 -0.00005 -0.00041 -0.00071 0.00004 -0.00025 -0.00002 -0.00006 0.00006 0.00001 -0.00008 0.00001 0.00022 0.00031 -0.00002 0.00000 0.00003 0.00005 0.00004 0.00002 -0.00004 -0.00006 2.83283 2.65841 2.37532 2.65990 1.86899 2.62246 2.68409 1.93194 2.90897 2.89996 2.09345 2.92897 2.09428 2.08775 2.92912 2.08944 2.09361 2.92497 2.09079 2.09655 2.92570 2.09674 2.09091 2.09182 2.09680 2.67895 2.68689 2.66170 2.07007 2.66427 2.06144 2.67551 2.66892 2.07023 2.07331 2.02818 1.93021 2.23453 1.99904 2.04962 1.92090 1.85217 1.87639 1.96024 1.91264 1.93889 1.92190 1.89601 1.91521 1.91457 1.93140 1.88403 1.92507 1.91576 1.89743 1.93514 1.91497 1.87444 1.94254 1.91237 1.90883 1.92829 1.90781 1.86217 1.94330 1.90983 1.91185 1.90616 1.92830 1.86257 1.93905 1.92336 1.90558 1.92234 1.90542 1.86650 2.17854 1.87526 2.22937 2.04010 2.14378 2.09930 2.08867 2.12290 2.07162 2.07242 2.09119 2.11958 2.02977 2.14199 2.11143 2.12652 2.07633 2.08033 2.06804 2.10828 2.10687 1.43868 -2.71949 -0.64353 0.03179 -3.11629 3.14105 -0.00050 3.13781 -0.01053 -0.00332 3.13153 3.13213 -0.01274 -0.00994 3.12838 3.05007 0.95303 -1.10301 0.99067 -1.10637 3.12078 -1.17316 3.01298 0.95694 -3.08830 1.05766 -0.98796 -0.98864 -3.12586 1.11171 1.16053 -0.97669 -3.02231 -0.97022 -3.10815 1.13955 1.11558 -1.02235 -3.05784 -3.09070 1.05455 -0.98094 0.96593 -1.14293 3.10402 3.09173 0.98286 -1.05338 -1.12384 3.05048 1.01424 0.96730 3.10291 -1.13512 3.09602 -1.05156 0.99360 -1.14307 0.99254 3.03769 -0.96390 -3.10009 1.13863 1.14711 -0.98908 -3.03355 -3.09248 1.05451 -0.98996 3.13728 -0.00433 -0.00112 3.14045 -3.13670 0.00596 0.00151 -3.13902 3.14150 -0.00014 -0.00007 3.14147 -0.00067 3.14085 3.13985 -0.00182 -3.14067 0.00063 0.00097 -3.14091 -0.00056 3.14131 3.14110 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000014 0.007812 0.001514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.459412e-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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 16 16 17 5 11 11 15 34 11 12 29 6 7 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 13 14 15 30 16 31 17 17 32 33 1.4993 1.4067 1.2569 1.4075 0.989 1.3878 1.4204 1.0223 1.5393 1.5346 1.1078 1.55 1.1082 1.1048 1.55 1.1057 1.1079 1.5478 1.1064 1.1095 1.5482 1.1095 1.1065 1.1069 1.1096 1.4176 1.4218 1.4085 1.0954 1.4099 1.0909 1.4158 1.4124 1.0955 1.0972 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 15 11 11 12 1 1 1 6 6 7 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 1 1 2 4 4 13 12 12 15 12 12 16 3 3 13 14 14 17 15 15 16 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 34 12 29 29 6 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 2 4 4 13 14 14 15 30 30 16 31 31 13 17 17 17 32 32 16 33 33 116.2084 110.596 128.0349 114.5366 117.4285 110.0538 106.1195 107.4999 112.3199 109.5893 111.0967 110.1143 108.6378 109.7386 109.696 110.6578 107.9439 110.305 109.7663 108.7155 110.8743 109.7166 107.3921 111.2965 109.5701 109.3653 110.4877 109.3092 106.6969 111.3424 109.4254 109.5415 109.2133 110.4841 106.7183 111.097 110.2045 109.1826 110.1429 109.1703 106.9416 124.8243 107.4469 127.7276 116.8965 122.8201 120.2831 119.6721 121.6338 118.6942 118.7428 119.8294 121.4277 116.3016 122.724 120.9744 121.8343 118.9715 119.1942 118.4932 120.7977 120.7091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 34 34 12 12 29 29 11 11 29 29 1 1 1 7 7 7 18 18 18 1 1 1 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 4 4 14 14 4 4 13 13 12 12 30 30 12 12 31 31 3 3 13 13 14 14 32 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 11 11 15 15 11 11 11 11 12 12 12 12 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 7 18 2 4 13 17 1 2 1 2 13 14 13 14 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 15 30 15 30 16 31 16 31 3 17 3 17 17 32 17 32 16 33 16 33 15 33 15 82.3693 -155.8728 -36.9272 1.8263 -178.5403 179.9802 -0.0194 179.7968 -0.5837 -0.2325 179.387 179.3621 -0.851 -0.6079 179.1791 174.7474 54.5949 -63.2092 56.7548 -63.3978 178.7981 -67.2388 172.6087 54.8046 -176.9282 60.6138 -56.5864 -56.6307 -179.0887 63.7112 66.5207 -55.9374 -173.1375 -55.5971 -178.095 65.2795 63.914 -58.5838 -175.2093 -177.0945 60.4077 -56.2178 55.331 -65.4953 177.8353 177.1356 56.3094 -60.36 -64.4075 174.7662 58.0968 55.4352 177.7987 -65.0212 177.4025 -60.234 56.9461 -65.4744 56.8891 174.0693 -55.2286 -177.6277 65.2351 65.722 -56.6772 -173.8143 -177.1883 60.4125 -56.7247 179.7272 -0.27 -0.0655 179.9373 -179.6959 0.3819 0.084 -179.8382 179.9956 -0.0048 -0.0071 179.9925 -0.0338 179.9572 179.8871 -0.1219 -179.9462 0.0363 0.0542 -179.9633 -0.0347 179.9828 179.9744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:10,8,9,16,14,17,6,7,13,12,15,5,11,4,3,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,16.1/rA:34OO1ONCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2s4;s4;s12;s12;s3s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287011 0.000000 7.006090 6.632590 0.000000 2.243265 2.341093 4.803129 0.000000 1.423588 2.752883 8.264232 3.500185 0.000000 2.412870 3.067293 8.270036 3.823146 1.528129 0.000000 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13221 0.85945 0.93572 0.88990 0.98919 1.20072 1.29113 0.15341 0.37336 0.47188 1.13244 0.85925 0.96946 0.84301 1.29383 1.05403 1.06777 0.42208 0.21723 0.38484 1.13223 0.85950 0.94650 0.88115 1.00692 1.18431 1.29586 0.20244 0.40534 0.50467 1.15906 0.83117 0.82148 0.73179 0.97929 1.00088 1.16598 0.12782 0.19210 0.45333 1.17437 0.81408 0.74570 0.51626 0.73726 0.90917 0.92994 -0.04815 0.07309 0.08780 1.17421 0.81419 0.72328 0.61956 0.90182 0.92536 0.86921 0.13723 0.19145 0.10706 1.17423 0.81418 0.72417 0.62027 0.86645 0.88925 0.93275 0.07701 0.15209 0.21015 1.17424 0.81423 0.72333 0.61572 0.85971 0.89531 0.92566 0.05786 0.15059 0.19885 1.17425 0.81426 0.72449 0.60585 0.88156 0.91473 0.88423 0.12909 0.17236 0.10557 1.17425 0.81426 0.72452 0.60563 0.90346 0.89511 0.88011 0.14332 0.13687 0.11690 1.17439 0.81421 0.79777 0.13489 0.84503 0.86179 0.80618 0.11051 0.09689 0.14389 1.17435 0.81405 0.77021 0.24422 0.82713 0.95358 0.82168 -0.10036 -0.21821 0.16545 1.17419 0.81412 0.73905 0.54175 0.90539 0.93293 0.85016 0.18289 0.20673 0.25724 1.17424 0.81410 0.74693 0.53847 0.94267 0.92057 0.80955 0.08109 0.12189 0.23628 1.17439 0.81402 0.77987 0.24971 0.87193 0.88510 0.80869 -0.08881 -0.04602 0.17165 1.17439 0.81407 0.75660 0.51693 0.91971 0.93882 0.75969 -0.02560 0.12768 0.21984 1.17426 0.81415 0.74354 0.52429 0.92718 0.90266 0.83683 0.20416 0.06628 0.27502 0.51913 0.26074 0.51587 0.28129 0.51768 0.23205 0.51771 0.26395 0.51606 0.27724 0.51912 0.27376 0.51801 0.27641 0.51829 0.27906 0.51927 0.27038 0.51985 0.27408 0.51841 0.28609 0.49354 0.18097 0.51468 0.23241 0.51100 0.17973 0.52025 0.24817 0.51859 0.26183 0.49259 0.15040 0.0510 0.6585 1.3829 1.5325 -75.2811 -101.4399 -104.4938 -6.5647 1.1961 -1.3569 18.4572 -7.7017 -10.7555 -6.5647 1.1961 -1.3569 153.9643 -2.4030 -7.6367 8.5022 -35.2694 15.1869 1.2544 1.8085 -2.7136 -2.0267 -6360.5155 -672.2432 -438.2287 -131.1640 201.2312 -54.5584 5.1806 15.9422 -0.5794 -1438.7109 -1381.2833 -200.2809 -8.9382 -18.0998 6.5777 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 0 218.1439999999999 AuxInfo=1/0/N:10,8,9,16,14,17,6,7,13,12,15,5,11,4,3,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,16.1/rA:34OO1ONCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2s4;s4;s12;s12;s3s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361792 0.000000 6.989044 6.729803 0.000000 2.252904 2.374993 4.808745 0.000000 1.499308 2.804456 8.441630 3.646675 0.000000 2.489982 3.319367 9.014249 4.342057 1.539272 0.000000 2.424956 4.221791 9.266644 4.636494 1.534566 2.553118 0.000000 3.856722 4.511702 10.545003 5.827246 2.532378 1.550025 2.986273 0.000000 3.816215 5.214298 10.762409 6.051115 2.531482 2.987246 1.550046 2.553010 0.000000 4.315598 5.518820 11.241310 6.512263 2.964984 2.557550 2.558589 1.547825 1.548213 0.000000 1.406722 1.256900 6.138150 1.387817 2.467734 3.195774 3.694289 4.597627 4.958984 5.372728 0.000000 3.641843 3.034652 3.700303 1.420371 4.958787 5.551235 6.025563 7.026502 7.408475 7.837016 2.524398 0.000000 4.625271 4.425406 2.392091 2.418412 6.059399 6.668989 6.949604 8.186551 8.417763 8.888659 3.750233 1.417582 0.000000 4.403548 2.956154 4.237841 2.495637 5.472548 5.946852 6.724018 7.314127 7.961025 8.311916 3.047842 1.421825 2.462499 0.000000 5.961847 5.421597 1.407541 3.715665 7.353975 7.909148 8.310295 9.415349 9.755980 10.203618 4.957517 2.443444 1.408540 2.831850 0.000000 5.790591 4.318470 3.742737 3.760181 6.882382 7.316275 8.123145 8.675796 9.368425 9.710495 4.452469 2.436670 2.814690 1.409898 2.430470 0.000000 6.471113 5.397758 2.477942 4.257937 7.727526 8.209643 8.846336 9.650951 10.199789 10.590982 5.260492 2.838992 2.457863 2.466447 1.415789 1.412390 0.000000 2.115187 2.463530 8.654799 3.888377 1.107791 2.177149 2.192234 2.829152 2.844490 3.405177 2.568621 5.047666 6.271756 5.320352 7.476623 6.706728 7.682652 0.000000 2.677502 3.960502 8.886634 4.429120 2.165161 1.108245 2.813308 2.188307 3.386297 2.832632 3.547216 5.668920 6.619663 6.251954 7.894490 7.590550 8.339135 3.081460 0.000000 2.762723 2.793191 8.639983 4.115715 2.176832 1.104793 3.503472 2.198046 3.986615 3.519360 2.960370 5.130396 6.331245 5.316585 7.461340 6.630955 7.609150 2.476960 1.789750 0.000000 2.662901 4.400600 9.079888 4.628000 2.173726 3.505535 1.105693 3.987970 2.201493 3.522807 3.820542 5.969178 6.822709 6.706607 8.166411 8.069028 8.735827 2.503911 3.813763 4.331955 0.000000 2.613475 4.759742 9.145761 4.722641 2.161793 2.815844 1.107888 3.390853 2.188325 2.838025 4.011303 6.142987 6.906309 7.011205 8.303393 8.387853 8.979508 3.092135 2.621906 3.815314 1.783897 0.000000 4.663760 5.178071 11.061969 6.480938 3.491438 2.185300 3.989698 1.106387 3.516148 2.195136 5.310767 7.611629 8.753295 7.847117 9.939560 9.160519 10.139841 3.831155 2.510884 2.535525 5.034841 4.215445 0.000000 4.208757 4.386476 10.818497 6.072375 2.812194 2.184935 3.401076 1.109460 2.835087 2.182277 4.736622 7.184617 8.443201 7.293083 9.611727 8.630766 9.713379 2.656630 3.100240 2.507238 4.224033 4.074953 1.777732 0.000000 4.174419 5.140487 11.044532 6.301556 2.815529 3.406286 2.185790 2.835878 1.109538 2.181433 5.107805 7.579513 8.682090 7.973986 9.964952 9.361166 10.287208 2.678287 4.074889 4.226554 2.512580 3.100510 3.846343 2.667042 0.000000 4.604486 6.203283 11.411850 6.820567 3.489045 3.988784 2.185004 3.516033 1.106462 2.195489 5.838520 8.205476 9.118177 8.856690 10.483876 10.258977 11.018090 3.850262 4.207211 5.032288 2.538558 2.507504 4.362976 3.847082 1.778102 0.000000 5.374591 6.404887 12.317488 7.563040 3.967175 3.518328 3.518571 2.191936 2.191489 1.106946 6.375629 8.866282 9.954451 9.266944 11.254925 10.658496 11.592099 4.229574 3.844670 4.363309 4.366226 3.849226 2.540573 2.502661 2.499269 2.541125 0.000000 4.493095 5.996820 11.228438 6.650749 3.381612 2.834280 2.837107 2.180726 2.180907 1.109582 5.663080 8.005209 8.937954 8.616869 10.281143 10.005491 10.781099 4.086149 2.658413 3.846120 3.850142 2.666568 2.505193 3.093939 3.093138 2.503937 1.781100 0.000000 2.271810 3.219665 4.817173 1.022345 3.770527 4.517083 4.474558 6.008828 5.977537 6.493983 2.037064 2.097724 2.557628 3.391947 3.962335 4.534154 4.785494 4.231110 4.401376 4.499939 4.425592 4.353429 6.673397 6.397169 6.370956 6.622774 7.580343 6.492216 0.000000 4.607782 4.947967 2.575808 2.655768 6.101093 6.755241 6.790173 8.281539 8.310580 8.824833 4.041410 2.199645 1.095435 3.465107 2.160005 3.909819 3.438325 6.465331 6.566068 6.574446 6.633097 6.599544 8.864330 8.650649 8.684239 8.908127 9.916060 8.764850 2.347720 0.000000 4.166994 2.241012 5.328356 2.745458 4.983704 5.392800 6.338681 6.643301 7.434243 7.729299 2.761051 2.180503 3.448128 1.090867 3.922681 2.186712 3.458126 4.676783 5.858177 4.682186 6.384713 6.758496 7.170972 6.502197 7.346773 8.392596 8.619662 8.140696 3.755131 4.366920 0.000000 6.521950 4.750399 4.638766 4.652707 7.469432 7.831390 8.783475 9.097190 9.931104 10.223554 5.132999 3.427673 3.910190 2.164302 3.423229 1.095499 2.168962 7.173361 8.201575 7.054176 8.752859 9.135356 9.541104 8.945105 9.832527 10.868689 11.114375 10.595233 5.504206 5.005294 2.509484 0.000000 7.566284 6.414044 2.749100 5.355005 8.808982 9.264980 9.939052 10.693629 11.284460 11.665565 6.341635 3.936156 3.453451 3.458765 2.190639 2.186630 1.097168 8.734437 9.397134 8.625700 9.816087 10.076193 11.155940 10.731055 11.350156 12.108127 12.658081 11.861471 5.863134 4.342226 4.364187 2.507079 0.000000 7.858220 7.403400 0.989023 5.639045 9.285497 9.829569 10.166201 11.351822 11.645540 12.108098 6.923184 4.422802 3.232960 4.710102 1.984628 3.932663 2.534741 9.441225 9.736852 9.389570 9.977544 10.081953 11.847086 11.582452 11.887834 12.322416 13.174128 12.123644 5.736017 3.548083 5.788716 4.658632 2.383998 0.000000 1.5922639 0.1549700 0.1470965 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= 194 194 194 194 194 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 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= 9316 NPrTT= 47379 LenC2= 7869 LenP2D= 25536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.63D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.606404176388 -784.594599112226 0.011805064163 -784.883453501270 -0.288854389044 -784.869868288836 0.013585212434 -784.989556058596 -0.119687769760 -785.013149571522 -0.023593512926 -785.013622678814 -0.000473107291 -785.013744427230 -0.000121748417 -785.013746655702 -0.000002228472 -785.013745136008 0.000001519694 -785.013745184243 -0.000000048235 -785.013745510212 -0.000000325969 -785.013745669608 -0.000000159396 -785.013745685366 -0.000000015758 -785.013745686759 -0.000000001394 -785.013745686880 -0.000000000121 -785.013745686907 -0.000000000026 -785.013745687 17 7.823508413737e+02 -4.180982364450e+03 1.439370995027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078287. IVT= 146322 IEndB= 146322 NGot= 4160749568 MDV= 3941978742 LenX= 3941978742 LenY= 3941936685 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00724383e-02 2.59069029e-01 5.44078805e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013454937 0.040180951 -0.002894241 0.000544655 -0.046963160 -0.008735043 0.007898443 0.030327838 0.007609953 0.003669415 0.012304692 0.001913295 -0.028507917 -0.016247582 0.003265391 0.000987539 -0.004081756 0.007236536 0.007779823 0.008337903 -0.004197531 -0.002953478 -0.000262308 0.001935321 -0.002388770 -0.000832214 0.000185002 -0.004645406 -0.001413700 0.001977043 0.013601463 0.023849875 0.003770393 -0.027666448 -0.003537511 -0.008898872 0.006033421 0.020541871 0.005361194 0.009452741 -0.034300165 -0.004391705 -0.012522575 -0.012053073 -0.004797760 0.003761736 0.000793847 0.001088867 0.009316249 -0.014321805 -0.000802455 -0.001249748 -0.008018313 -0.003125574 -0.000015496 0.008161225 0.003113787 0.005319765 -0.004325056 -0.003624257 0.001056693 0.001254572 -0.006861156 0.002472861 0.004236724 0.005881679 0.000778148 -0.003690967 0.006115224 -0.001667446 -0.006428177 -0.004266691 -0.002705925 -0.005646613 -0.005174294 -0.004574974 0.004919562 -0.002027862 -0.006987710 -0.002236323 0.002386093 0.001163715 0.005873450 0.005332689 -0.005104238 0.003754488 0.000213964 0.000198489 0.006014907 0.001078026 -0.011214148 0.003040096 -0.002026186 0.000964172 -0.005506692 -0.000874832 0.008548991 -0.001071225 0.001569107 0.015201025 -0.002655361 0.002664891 0.046963160 0.010810881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.034556476652 -785.034570647889 -0.000014171237 -785.034570439210 0.000000208679 -785.034570717701 -0.000000278491 -785.034570730557 -0.000000012856 -785.034570734724 -0.000000004166 -785.034570735081 -0.000000000357 -785.034570735071 0.000000000010 -785.034570735078 -0.000000000007 -785.034570735 9 7.811801771922e+02 -4.124992826607e+03 1.412195962587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078287. IVT= 146322 IEndB= 146322 NGot= 4160749568 MDV= 3941978742 LenX= 3941978742 LenY= 3941936685 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795605 -18.793821 -18.749077 -14.045109 -10.048059 -9.970942 -9.959781 -9.954078 -9.909786 -9.906189 -9.905954 -9.896179 -9.895421 -9.895146 -9.894286 -9.892574 -9.891488 -1.005770 -0.971296 -0.925583 -0.871583 -0.773071 -0.754274 -0.692154 -0.677241 -0.672283 -0.664103 -0.598082 -0.563963 -0.556019 -0.550296 -0.526520 -0.503420 -0.499540 -0.479167 -0.447623 -0.432967 -0.427919 -0.412681 -0.410043 -0.396636 -0.389662 -0.388201 -0.380174 -0.362758 -0.357036 -0.346213 -0.338514 -0.336716 -0.333431 -0.329755 -0.309213 -0.302271 -0.299867 -0.295180 -0.281226 -0.275538 -0.271056 -0.263531 -0.242450 -0.227275 -0.205833 -0.191397 -0.043980 -0.029245 0.009891 0.030970 0.051110 0.066034 0.090379 0.095991 0.103714 0.107937 0.110984 0.112193 0.122433 0.125731 0.135524 0.139942 0.154362 0.158520 0.161712 0.171926 0.178818 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22.638263 22.653507 22.664908 22.682989 22.685485 22.770246 31.497176 41.516680 41.540035 41.549247 29.115873 29.117005 29.117342 22.044445 15.958889 15.957415 15.957445 15.959808 15.955962 15.954972 15.953666 15.958585 15.956885 15.954538 15.958475 15.958505 15.956927 2.402455 2.580833 2.763675 2.037345 1.586190 1.392918 1.636343 1.680022 1.414572 1.675133 1.685523 1.520076 1.556490 1.464911 1.736421 1.506849 1.114351 1.785227 1.217874 1.557801 1.162176 1.424365 1.603433 1.375522 1.136244 1.426857 1.511530 1.350792 1.321384 1.488106 1.709291 1.309905 1.418195 1.534684 1.621773 1.135346 1.914737 1.601408 1.297493 1.394070 1.419929 1.499036 2.136290 2.439040 1.596898 1.609837 1.719607 1.646124 2.216319 1.504215 2.066897 1.412615 1.533256 1.354943 1.129839 1.801220 1.114898 1.124151 1.520236 1.188816 1.244782 1.268373 1.920335 1.374425 1.579819 1.421113 1.744488 1.486678 1.486910 1.320133 1.468530 1.933047 1.211858 1.238702 1.522368 1.338324 1.296479 1.102115 1.489395 1.182203 1.927406 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PT1779.500S Tue May 2 00:02:18 2017 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.296971 -0.243930 -0.418924 -0.462912 0.060487 -0.463379 -0.460550 -0.415504 -0.406385 -0.394445 0.214454 0.547911 -0.604436 -0.385780 0.379473 -0.202135 -0.468368 0.220130 0.202846 0.250264 0.218338 0.206694 0.207125 0.205581 0.202652 0.210353 0.206069 0.195499 0.325488 0.252915 0.309272 0.231579 0.219580 0.357010 0.00000 -9.97094 -9.95978 -9.95408 -9.90979 -9.90619 -9.90595 -9.89618 -9.89542 -9.89515 -9.89429 -9.89257 -9.89149 -1.00577 -0.97130 -0.92558 -0.87158 -0.77307 -0.75427 -0.69215 -0.67724 -0.67228 -0.66410 -0.59808 -0.56396 -0.55602 -0.55030 -0.52652 -0.50342 -0.49954 -0.47917 -0.44762 -0.43297 -0.42792 -0.41268 -0.41004 -0.39664 -0.38966 -0.38820 -0.38017 -0.36276 -0.35704 -0.34621 -0.33851 -0.33672 -0.33343 -0.32975 -0.30921 -0.30227 -0.29987 -0.29518 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79560 -18.79382 -18.74908 -14.04511 -10.04806 -9.97094 -9.95978 -9.95408 -9.90979 -9.90619 -9.90595 -9.89618 -9.89542 -9.89515 -9.89429 -9.89257 -9.89149 -1.00577 -0.97130 -0.92558 -0.87158 -0.77307 -0.75427 -0.69215 -0.67724 -0.67228 -0.66410 -0.59808 -0.56396 -0.55602 -0.55030 -0.52652 -0.50342 -0.49954 -0.47917 -0.44762 -0.43297 -0.42792 -0.41268 -0.41004 -0.39664 -0.38966 -0.38820 -0.38017 -0.36276 -0.35704 -0.34621 -0.33851 -0.33672 -0.33343 -0.32975 -0.30921 -0.30227 -0.29987 -0.29518 -0.28123 -0.27554 -0.27106 -0.26353 -0.24245 -0.22728 -0.20583 -0.19140 -0.04398 -0.02925 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13237 0.85932 0.94446 0.91353 0.97308 1.16877 1.27930 0.19566 0.38531 0.48062 1.13251 0.85919 0.97254 0.85579 1.29150 1.02743 1.06745 0.43154 0.23307 0.40055 1.13231 0.85944 0.94832 0.89999 0.98950 1.15237 1.31217 0.20658 0.41292 0.52982 1.15908 0.83118 0.82016 0.74036 0.96162 0.99859 1.17729 0.11530 0.20035 0.46561 1.17450 0.81402 0.74721 0.55213 0.69099 0.90116 0.93540 -0.03994 0.06163 0.10662 1.17428 0.81421 0.72464 0.62505 0.88270 0.91705 0.86862 0.11307 0.19211 0.12066 1.17428 0.81420 0.72364 0.63455 0.86141 0.87956 0.92672 0.07392 0.14036 0.21729 1.17430 0.81426 0.72243 0.63191 0.84809 0.88498 0.92054 0.06464 0.14116 0.19719 1.17430 0.81427 0.72286 0.62577 0.86353 0.90764 0.88188 0.11062 0.16868 0.12687 1.17430 0.81429 0.72305 0.62726 0.89688 0.88152 0.87448 0.14855 0.12589 0.12104 1.17450 0.81429 0.79967 0.14603 0.83195 0.84990 0.78911 0.10778 0.08622 0.15146 1.17441 0.81411 0.76793 0.29463 0.81575 0.94253 0.80695 -0.10858 -0.22264 0.18568 1.17425 0.81413 0.74021 0.56332 0.89840 0.92327 0.83577 0.17543 0.19343 0.26798 1.17431 0.81414 0.74695 0.55659 0.93867 0.90349 0.79649 0.08668 0.13419 0.24344 1.17448 0.81404 0.77782 0.30327 0.86512 0.85278 0.80528 -0.07779 -0.05164 0.18786 1.17442 0.81412 0.75675 0.52315 0.91539 0.93118 0.75354 -0.05471 0.11563 0.23873 1.17431 0.81420 0.74257 0.53710 0.92654 0.88892 0.82494 0.18217 0.06162 0.27661 0.51279 0.25542 0.51129 0.28920 0.51288 0.24902 0.51348 0.27262 0.51161 0.28391 0.51449 0.28002 0.51279 0.28705 0.51308 0.28922 0.51485 0.27941 0.51480 0.28211 0.51303 0.29652 0.49009 0.17813 0.51073 0.24005 0.50657 0.19230 0.51563 0.25960 0.51291 0.26610 0.48470 0.16021 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.332433 -0.271571 -0.443420 -0.469544 0.056274 -0.432403 -0.445931 -0.399504 -0.396425 -0.387254 0.249070 0.529237 -0.586187 -0.394933 0.348781 -0.168209 -0.428979 0.231786 0.199510 0.238102 0.213908 0.204478 0.205494 0.200168 0.197701 0.205741 0.203090 0.190456 0.331782 0.249224 0.301139 0.224773 0.220990 0.355089 0.00000 -8.32582875e-02 3.34578745e-01 1.64803362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2116 0.8504 0.4189 0.9713 -71.9035 -102.4875 -103.7602 -5.2888 -1.1630 -0.0697 20.8136 -9.7704 -11.0431 -5.2888 -1.1630 -0.0697 166.6005 0.0677 -23.5079 4.0086 -25.3604 -11.5505 -9.4757 2.3944 -8.9318 3.0064 -6846.3006 -739.8601 -333.5918 -95.0744 166.5124 -108.9222 21.0452 169.4665 9.0799 -1577.3987 -1530.0635 -183.7041 8.9849 39.3072 -7.4480 0 -785.0345707 3.475E-9 3.032E-5 15.4743717,-7.2640838,-8.2102879,-3.9320994,-0.86467,-0.0517855 C01 [X(C13H17N1O3)] -0.0832583 0.3345787 0.1648034 @ -0.000118734 0.000008547 -0.000006368 -0.000022873 -0.000061536 -0.000022450 0.000016013 0.000035617 0.000014543 -0.000042626 0.000015934 -0.000035828 0.000134870 0.000028207 -0.000013065 -0.000031759 -0.000034464 0.000037449 -0.000015680 0.000042328 -0.000008523 0.000026208 0.000011876 -0.000018156 0.000010539 -0.000002975 0.000003820 -0.000000538 0.000006606 0.000005699 0.000099101 0.000042901 0.000039720 -0.000053037 -0.000038667 0.000026487 0.000037503 0.000024962 0.000024166 0.000063176 -0.000049042 -0.000053727 -0.000044555 -0.000032466 -0.000009313 -0.000003691 0.000064507 0.000010369 0.000007347 -0.000045826 -0.000010513 -0.000013602 0.000001614 -0.000006050 -0.000006855 -0.000005662 -0.000006517 -0.000005585 0.000000766 -0.000013360 0.000002120 0.000001965 0.000014582 0.000002371 -0.000007540 0.000017556 -0.000007549 -0.000009586 -0.000004976 -0.000001700 0.000004110 -0.000002175 -0.000000377 0.000009144 -0.000003890 0.000005373 0.000004099 0.000006540 0.000006719 -0.000002767 -0.000002988 -0.000000142 -0.000009216 0.000003227 -0.000002835 -0.000002527 0.000003963 0.000000948 -0.000005468 0.000013646 -0.000019246 0.000018197 0.000009792 -0.000005246 -0.000006414 -0.000019261 -0.000010647 0.000006264 -0.000002791 -0.000005011 -0.000013491 0.000008392 218.1439999999999 AuxInfo=1/0/N:10,8,9,16,14,17,6,7,13,12,15,5,11,4,3,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,16.1/rA:34OO1ONCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2s4;s4;s12;s12;s3s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000029887 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:10,8,9,16,14,17,6,7,13,12,15,5,11,4,3,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,16.1/rA:34OO1ONCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2s4;s4;s12;s12;s3s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15873.inp" -scrdir="/scratch/" chk=000029887-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029887 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000228 0.000050 0.079005 0.025743 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.066262e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1146.5821267917 204 476 204 63 63 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 0 218.1439999999999 AuxInfo=1/0/N:10,8,9,16,14,17,6,7,13,12,15,5,11,4,3,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,16.1/rA:34OO1ONCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2s4;s4;s12;s12;s3s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361792 0.000000 6.989044 6.729803 0.000000 2.252903 2.374992 4.808745 0.000000 1.499307 2.804456 8.441629 3.646674 0.000000 2.489982 3.319366 9.014248 4.342056 1.539273 0.000000 2.424955 4.221791 9.266644 4.636493 1.534566 2.553118 0.000000 3.856722 4.511702 10.545003 5.827246 2.532379 1.550026 2.986273 0.000000 3.816215 5.214299 10.762409 6.051115 2.531482 2.987246 1.550046 2.553010 0.000000 4.315598 5.518820 11.241310 6.512263 2.964984 2.557551 2.558589 1.547825 1.548214 0.000000 1.406722 1.256899 6.138150 1.387817 2.467734 3.195773 3.694288 4.597627 4.958984 5.372727 0.000000 3.641843 3.034652 3.700302 1.420371 4.958787 5.551235 6.025563 7.026502 7.408475 7.837017 2.524399 0.000000 4.625271 4.425405 2.392092 2.418412 6.059398 6.668988 6.949603 8.186551 8.417762 8.888659 3.750233 1.417581 0.000000 4.403548 2.956154 4.237841 2.495637 5.472548 5.946851 6.724018 7.314127 7.961025 8.311916 3.047843 1.421824 2.462499 0.000000 5.961846 5.421596 1.407542 3.715664 7.353974 7.909147 8.310295 9.415348 9.755980 10.203617 4.957517 2.443443 1.408540 2.831850 0.000000 5.790592 4.318470 3.742738 3.760181 6.882382 7.316274 8.123145 8.675797 9.368425 9.710496 4.452469 2.436670 2.814690 1.409898 2.430470 0.000000 6.471113 5.397758 2.477942 4.257938 7.727526 8.209643 8.846335 9.650951 10.199790 10.590982 5.260492 2.838992 2.457863 2.466447 1.415789 1.412390 0.000000 2.115187 2.463531 8.654799 3.888377 1.107790 2.177148 2.192233 2.829152 2.844489 3.405176 2.568621 5.047667 6.271756 5.320353 7.476623 6.706728 7.682653 0.000000 2.677501 3.960502 8.886634 4.429120 2.165160 1.108245 2.813308 2.188307 3.386297 2.832631 3.547215 5.668920 6.619662 6.251954 7.894489 7.590550 8.339135 3.081459 0.000000 2.762723 2.793191 8.639983 4.115715 2.176832 1.104793 3.503472 2.198045 3.986615 3.519360 2.960369 5.130396 6.331244 5.316585 7.461339 6.630955 7.609150 2.476960 1.789749 0.000000 2.662902 4.400601 9.079888 4.628000 2.173726 3.505535 1.105693 3.987970 2.201493 3.522807 3.820543 5.969179 6.822709 6.706607 8.166411 8.069029 8.735827 2.503910 3.813763 4.331955 0.000000 2.613475 4.759742 9.145761 4.722641 2.161792 2.815843 1.107888 3.390853 2.188325 2.838024 4.011303 6.142987 6.906309 7.011205 8.303393 8.387853 8.979508 3.092134 2.621905 3.815314 1.783898 0.000000 4.663761 5.178072 11.061969 6.480938 3.491439 2.185301 3.989698 1.106387 3.516148 2.195136 5.310767 7.611630 8.753295 7.847118 9.939560 9.160520 10.139842 3.831155 2.510884 2.535525 5.034841 4.215445 0.000000 4.208756 4.386475 10.818496 6.072374 2.812194 2.184935 3.401076 1.109460 2.835087 2.182277 4.736622 7.184616 8.443200 7.293082 9.611726 8.630765 9.713379 2.656629 3.100239 2.507237 4.224033 4.074952 1.777732 0.000000 4.174418 5.140487 11.044532 6.301556 2.815529 3.406285 2.185790 2.835878 1.109538 2.181433 5.107804 7.579513 8.682089 7.973986 9.964951 9.361166 10.287208 2.678286 4.074889 4.226553 2.512579 3.100509 3.846343 2.667042 0.000000 4.604487 6.203284 11.411850 6.820567 3.489046 3.988784 2.185005 3.516033 1.106462 2.195489 5.838520 8.205477 9.118177 8.856691 10.483875 10.258977 11.018090 3.850261 4.207211 5.032288 2.538558 2.507504 4.362976 3.847082 1.778102 0.000000 5.374591 6.404887 12.317488 7.563040 3.967175 3.518329 3.518572 2.191936 2.191489 1.106946 6.375630 8.866282 9.954451 9.266945 11.254924 10.658497 11.592100 4.229574 3.844670 4.363309 4.366226 3.849226 2.540573 2.502662 2.499269 2.541125 0.000000 4.493095 5.996820 11.228438 6.650748 3.381612 2.834280 2.837108 2.180727 2.180908 1.109582 5.663080 8.005210 8.937953 8.616869 10.281143 10.005491 10.781099 4.086149 2.658413 3.846120 3.850142 2.666567 2.505193 3.093939 3.093138 2.503937 1.781100 0.000000 2.271810 3.219664 4.817173 1.022345 3.770527 4.517083 4.474557 6.008828 5.977538 6.493983 2.037064 2.097724 2.557627 3.391947 3.962334 4.534155 4.785494 4.231110 4.401376 4.499939 4.425593 4.353430 6.673398 6.397169 6.370956 6.622774 7.580344 6.492216 0.000000 4.607782 4.947966 2.575808 2.655769 6.101093 6.755241 6.790173 8.281540 8.310580 8.824834 4.041410 2.199645 1.095435 3.465107 2.160004 3.909820 3.438325 6.465331 6.566068 6.574446 6.633098 6.599545 8.864331 8.650649 8.684239 8.908127 9.916061 8.764850 2.347720 0.000000 4.166994 2.241012 5.328357 2.745458 4.983704 5.392799 6.338681 6.643301 7.434242 7.729298 2.761051 2.180503 3.448128 1.090867 3.922682 2.186712 3.458127 4.676783 5.858176 4.682185 6.384713 6.758496 7.170972 6.502196 7.346773 8.392596 8.619661 8.140695 3.755130 4.366921 0.000000 6.521950 4.750398 4.638767 4.652707 7.469432 7.831389 8.783475 9.097190 9.931104 10.223554 5.132999 3.427673 3.910189 2.164302 3.423229 1.095499 2.168962 7.173362 8.201575 7.054176 8.752860 9.135356 9.541105 8.945105 9.832527 10.868690 11.114375 10.595233 5.504206 5.005294 2.509485 0.000000 7.566283 6.414043 2.749100 5.355004 8.808982 9.264980 9.939051 10.693629 11.284459 11.665565 6.341635 3.936155 3.453451 3.458765 2.190639 2.186629 1.097167 8.734437 9.397133 8.625700 9.816087 10.076193 11.155940 10.731055 11.350155 12.108127 12.658081 11.861470 5.863133 4.342226 4.364187 2.507078 0.000000 7.858220 7.403400 0.989023 5.639045 9.285497 9.829568 10.166201 11.351822 11.645540 12.108098 6.923184 4.422802 3.232960 4.710102 1.984628 3.932663 2.534741 9.441226 9.736852 9.389570 9.977545 10.081954 11.847087 11.582452 11.887833 12.322416 13.174128 12.123644 5.736017 3.548082 5.788717 4.658632 2.383998 0.000000 C13H17NO3 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 0 218.1439999999999 AuxInfo=1/0/N:10,8,9,16,14,17,6,7,13,12,15,5,11,4,3,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,16.1/rA:34OO1ONCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2s4;s4;s12;s12;s3s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5922638 0.1549700 0.1470965 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= 9316 NPrTT= 47379 LenC2= 7869 LenP2D= 25536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.63D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.648100232694 -784.585768352461 0.062331880233 -784.884462742152 -0.298694389692 -784.866745576846 0.017717165306 -784.985473706667 -0.118728129821 -785.033852912572 -0.048379205905 -785.034311452942 -0.000458540371 -785.034529934268 -0.000218481326 -785.034534428376 -0.000004494108 -785.034579777209 -0.000045348833 -785.034579473592 0.000000303617 -785.034580215119 -0.000000741527 -785.034580311168 -0.000000096050 -785.034580350055 -0.000000038887 -785.034580353399 -0.000000003343 -785.034580353608 -0.000000000209 -785.034580353625 -0.000000000017 -785.034580353618 0.000000000007 -785.034580354 18 7.811801242819e+02 -4.124992608309e+03 1.412195776882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078627. IVT= 146662 IEndB= 146662 NGot= 4160749568 MDV= 3941978402 LenX= 3941978402 LenY= 3941936345 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= 20910 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= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942059. 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= 20910 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= 8.88D-15 1.00D-09 XBig12= 3.71D+02 1.21D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 9.69D+01 2.14D+00. 102 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 4.86D-01 9.72D-02. 102 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 2.03D-04 1.53D-03. 62 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 2.46D-08 1.69D-05. 8 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 2.83D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 9.07D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 480 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.129 0.011 146.263 -4.613 -8.065 96.021 364.939 8.493 301.790 -13.258 -36.959 155.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1350S Tue May 2 00:05:19 2017 -18.79561 -18.79382 -18.74908 -14.04511 -10.04806 -9.97095 -9.95979 -9.95408 -9.90979 -9.90619 -9.90596 -9.89618 -9.89542 -9.89515 -9.89429 -9.89257 -9.89149 -1.00577 -0.97130 -0.92558 -0.87158 -0.77307 -0.75428 -0.69216 -0.67724 -0.67229 -0.66410 -0.59808 -0.56396 -0.55602 -0.55030 -0.52652 -0.50342 -0.49954 -0.47917 -0.44762 -0.43297 -0.42792 -0.41268 -0.41004 -0.39664 -0.38966 -0.38820 -0.38018 -0.36276 -0.35704 -0.34621 -0.33852 -0.33672 -0.33343 -0.32976 -0.30921 -0.30227 -0.29987 -0.29518 -0.28123 -0.27554 -0.27106 -0.26353 -0.24245 -0.22728 -0.20583 -0.19140 -0.04398 -0.02925 0.00989 0.03097 0.05111 0.06603 0.09037 0.09599 0.10371 0.10794 0.11098 0.11219 0.12243 0.12572 0.13552 0.13994 0.15435 0.15852 0.16171 0.17192 0.17881 0.18431 0.18657 0.18996 0.19934 0.20008 0.20968 0.21125 0.21960 0.22348 0.22538 0.22819 0.24386 0.25833 0.26747 0.28086 0.28178 0.28853 0.29495 0.29780 0.30196 0.30960 0.31666 0.32691 0.33318 0.33436 0.33924 0.35758 0.36251 0.36481 0.36937 0.37231 0.38242 0.39033 0.40040 0.40856 0.41264 0.42024 0.42590 0.43176 0.43296 0.44607 0.46308 0.47242 0.47723 0.48459 0.49335 0.50622 0.51308 0.51762 0.53372 0.56940 0.60041 0.60944 0.63060 0.64103 0.64902 0.67720 0.69009 0.69627 0.70092 0.70299 0.71707 0.75708 0.78541 0.80794 0.83515 0.84543 0.86011 0.86305 0.89534 0.90599 0.92370 0.93361 0.95899 0.96280 0.96719 0.97045 1.00416 1.00643 1.02893 1.04191 1.05085 1.06774 1.10911 1.10942 1.12277 1.13331 1.15585 1.17121 1.17890 1.19570 1.21544 1.25683 1.28509 1.32649 1.35378 1.39096 1.42494 1.45497 1.48414 1.69823 1.71698 1.78293 22.27604 22.39065 22.46475 22.53166 22.56128 22.57287 22.60045 22.63826 22.65351 22.66491 22.68299 22.68548 22.77024 31.49717 41.51668 41.54003 41.54924 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.332396 -0.271546 -0.443410 -0.469531 0.056272 -0.432389 -0.445971 -0.399500 -0.396349 -0.387288 0.248985 0.529173 -0.586243 -0.394877 0.348742 -0.168219 -0.428923 0.231786 0.199502 0.238113 0.213912 0.204487 0.205497 0.200166 0.197677 0.205738 0.203085 0.190457 0.331784 0.249254 0.301158 0.224782 0.220979 0.355096 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 O O O N C C C C C C C C C C C C C -0.332396 -0.271546 -0.088315 -0.137746 0.288058 0.005225 -0.027573 0.006163 0.007065 0.006254 0.248985 0.529173 -0.336989 -0.093719 0.348742 0.056562 -0.207944 0.00000 8.40406638e-02 -3.30775840e-01 1.71910856e-01 2.46128656e+02 1.14364937e-02 1.46262723e+02 -4.61257139e+00 -8.06466367e+00 9.60210188e+01 -14.6402 -1.7432 0.0005 0.0007 0.0008 8.8911 25.8452 33.5134 54.8391 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 25.7979 33.2703 54.7151 73.0295 88.9512 127.0133 194.8530 213.4104 217.8676 226.8429 248.7610 288.8015 321.6572 332.2151 355.9312 423.1605 427.5050 436.5173 451.2573 454.2499 511.5708 527.1022 595.4725 626.0308 651.1323 687.1722 694.3469 702.4592 766.5209 773.2023 785.1182 797.9379 841.8658 863.2284 879.5354 882.6577 893.4126 901.7147 922.3284 924.6572 974.9285 980.6418 999.0363 1018.8198 1045.0304 1052.1499 1081.5709 1090.1459 1109.8969 1141.8817 1151.5066 1154.7528 1176.0387 1198.9325 1208.6288 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