Gaussian 09 GINC-KIMIK2124 CBGUSER 000052768 EM64L-G09RevD.01 18-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 280.25969999999984 0 1 AuxInfo=1/0/N:21,19,20,12,14,17,18,9,10,16,11,5,13,15,6,7,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s1s6;s6;s8;s3;s9;s3s4;s10s12;s1;s4s11;s15;s15;s17;s18;s19s20;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23950.inp" -scrdir="/scratch/" chk=000052768.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 000052768 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 8 15 7 5 11 13 13 16 7 22 23 7 8 9 10 12 24 14 25 16 26 14 27 28 29 17 18 30 19 31 20 32 21 33 21 34 35 1.7895 1.7855 1.2456 1.4639 1.3538 1.3545 1.3146 1.3725 1.5331 1.0951 1.0951 1.4588 1.3948 1.3949 1.3948 1.3949 1.0872 1.3949 1.0873 1.3751 1.0808 1.3948 1.0861 1.0815 1.0861 1.3934 1.3931 1.0803 1.395 1.0871 1.395 1.0872 1.3948 1.0861 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 11 13 3 3 3 7 7 22 7 7 8 2 2 5 1 1 6 6 6 12 8 8 14 3 3 16 9 9 14 3 3 4 10 10 12 1 1 17 4 4 11 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 11 13 13 16 7 22 23 22 23 23 8 9 9 5 6 6 6 10 10 12 24 24 14 25 25 16 26 26 14 27 27 4 28 28 12 29 29 17 18 18 11 30 30 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 101.0357 125.5698 125.5142 108.916 104.7444 113.5338 107.1822 107.7542 110.3527 108.9818 108.9145 122.3409 117.6559 120.0031 119.8674 120.535 119.5975 121.8661 118.1369 119.997 119.9982 120.7679 119.2339 120.0052 121.5536 118.4393 104.0972 123.5225 132.3801 120.0007 120.0066 119.9926 111.071 123.3367 125.5922 119.9957 120.017 119.9872 119.899 119.8849 120.2161 111.1714 121.2893 127.5392 119.8919 121.4127 118.6942 119.8976 121.1249 118.9775 119.993 120.0118 119.9951 119.9909 120.0135 119.9956 120.0105 119.9935 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 11 11 11 13 13 13 5 5 13 13 5 5 11 11 16 16 13 13 3 3 22 22 23 23 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 24 24 8 8 25 25 3 3 26 26 9 9 27 27 1 1 18 18 1 1 17 17 15 15 31 31 15 15 32 32 17 17 33 33 18 18 34 34 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 16 16 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 10 17 18 7 22 23 7 22 23 16 26 16 26 4 28 4 28 3 28 11 30 2 6 2 6 2 6 2 5 2 5 1 10 1 10 12 24 12 24 14 25 14 25 14 27 14 27 12 29 12 29 4 30 4 30 10 29 10 29 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 -119.941 59.9977 60.0043 -120.0178 -89.9995 32.1234 149.2059 89.9818 -147.8953 -30.8129 179.9765 -0.1821 -0.0074 179.834 179.9983 -0.0872 -0.0178 179.8966 0.0347 -179.8774 -0.0399 -179.9586 -30.2079 149.8667 -150.5541 29.5205 89.8933 -90.0321 89.9925 -90.0826 -89.9208 90.0041 0.0286 -179.9091 179.9399 0.0022 179.911 -0.073 -0.0045 -179.9884 -179.9338 0.5626 0.0062 -179.4975 -0.0017 179.9753 179.9825 -0.0404 -0.0124 -179.8933 179.5066 -0.3743 0.0294 179.9417 -179.7917 0.1206 0.0102 179.8911 -179.9669 -0.086 179.9815 0.3885 0.0037 -179.5893 -179.9732 0.0581 0.0046 -179.9641 -0.0044 -179.9129 179.5996 -0.3088 -0.0122 -179.9929 179.9572 -0.0235 -0.0032 -179.9772 179.9053 -0.0688 0.0115 179.9856 179.9922 -0.0337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 64028 LenC2= 10956 LenP2D= 34611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.36D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 62 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00140 0.00353 0.00937 0.01105 0.01234 0.01594 0.01972 0.01993 0.02048 0.02148 0.02155 0.02160 0.02163 0.02166 0.02178 0.02187 0.02204 0.02223 0.02247 0.02272 0.02299 0.02329 0.02349 0.02462 0.02482 0.03104 0.03679 0.04114 0.04901 0.05887 0.06894 0.09998 0.13106 0.14768 0.15526 0.15934 0.15979 0.15981 0.15998 0.16007 0.16014 0.16019 0.16117 0.16249 0.16306 0.18272 0.21113 0.21836 0.22017 0.22133 0.22351 0.22965 0.23302 0.24317 0.24739 0.25449 0.25802 0.26571 0.27070 0.28010 0.29577 0.31355 0.33668 0.34234 0.34950 0.35157 0.35198 0.35258 0.35266 0.35273 0.35279 0.35298 0.35334 0.35858 0.35947 0.36020 0.36165 0.36372 0.37578 0.41876 0.42446 0.42833 0.43717 0.44907 0.45615 0.46311 0.46479 0.46636 0.46871 0.47068 0.47487 0.49109 0.49655 0.52580 0.53648 0.62268 0.78308 0.84207 RFO step: Lambda=-4.26415771D-08. 1 2 3 0.00178432 0.00000403 0.00000000 0.00000084 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.51393 3.48969 2.38632 2.75826 2.64872 2.64249 2.54214 2.65886 2.92301 2.09508 2.08832 2.85358 2.70980 2.70003 2.67799 2.65094 2.06899 2.66147 2.06659 2.63764 2.05203 2.67312 2.06823 2.05606 2.07034 2.67242 2.67147 2.05471 2.67214 2.06849 2.67359 2.06837 2.67418 2.06965 2.67286 2.06962 2.07012 1.80356 2.22052 2.19786 1.86474 1.83554 1.98167 1.91977 1.89516 1.88799 1.92133 1.85370 2.23787 1.98830 2.05701 2.08166 2.09669 2.10451 2.12001 2.07489 2.08802 2.13402 2.03453 2.11463 2.11281 2.08850 2.08187 1.84614 2.13024 2.30599 2.07805 2.09953 2.10560 1.94924 2.13883 2.19507 2.09631 2.08299 2.10388 2.08991 2.08155 2.10897 1.92909 2.11380 2.24027 2.08397 2.09262 2.10660 2.08443 2.09212 2.10664 2.09715 2.08799 2.09802 2.09656 2.08828 2.09834 2.09526 2.09388 2.09404 -2.99637 0.12040 1.50135 -1.71925 -1.23354 0.88478 2.90643 1.89440 -2.27047 -0.24882 3.13690 0.03373 0.00686 -3.09631 -3.13742 0.01467 -0.00719 -3.13828 0.00430 3.13498 0.00024 3.13417 0.29401 -2.82025 -1.84198 1.32694 2.42275 -0.69151 2.85459 -0.31457 -0.29017 2.82386 -0.04221 3.12439 3.10265 -0.01393 -3.12163 0.01930 0.01716 -3.12511 -3.11636 0.02087 0.00087 3.13810 -0.00681 3.13161 3.13548 -0.00928 0.00987 -3.13362 -3.12739 0.01231 -0.00451 -3.13774 3.09317 -0.04005 -0.00692 3.13659 3.13785 -0.00183 3.07031 -0.06988 0.00899 -3.13119 -3.06708 0.07279 -0.00538 3.13448 -0.00690 -3.14124 3.13327 -0.00107 -0.00033 3.13853 -3.14019 -0.00132 0.00129 -3.13501 3.13559 -0.00071 0.00235 3.13866 -3.13649 -0.00019 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00005 0.00007 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00013 0.00006 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00005 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00005 -0.00003 -0.00001 -0.00002 0.00001 -0.00008 -0.00004 -0.00012 0.00002 0.00022 -0.00007 0.00005 0.00002 -0.00003 0.00007 -0.00005 -0.00007 0.00011 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00005 0.00005 -0.00005 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00005 -0.00004 -0.00001 -0.00019 0.00017 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00050 0.00024 -0.00060 -0.00068 0.00036 0.00016 0.00035 0.00118 0.00098 0.00117 0.00064 0.00074 -0.00006 0.00005 -0.00059 -0.00079 0.00010 -0.00011 -0.00009 0.00012 0.00005 -0.00001 0.00086 0.00109 0.00103 0.00127 0.00083 0.00106 -0.00092 -0.00115 -0.00099 -0.00122 -0.00055 -0.00029 -0.00048 -0.00022 0.00018 0.00017 0.00011 0.00010 0.00040 0.00033 0.00015 0.00008 0.00007 0.00006 0.00008 0.00007 0.00003 0.00006 0.00010 0.00013 0.00001 0.00008 -0.00012 -0.00005 -0.00014 -0.00017 -0.00013 -0.00016 0.00001 0.00004 0.00008 0.00011 0.00006 0.00000 -0.00003 -0.00010 -0.00005 -0.00009 -0.00008 -0.00012 -0.00005 -0.00004 0.00001 0.00002 -0.00003 -0.00008 0.00001 -0.00004 0.00008 0.00013 0.00007 0.00012 -0.00003 -0.00004 -0.00004 -0.00005 0.00002 -0.00002 -0.00001 0.00002 0.00009 -0.00007 -0.00001 -0.00012 -0.00004 0.00000 -0.00007 0.00000 0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00008 0.00002 0.00006 0.00006 -0.00005 -0.00001 0.00005 0.00008 0.00002 -0.00009 0.00003 -0.00004 0.00002 0.00006 -0.00004 -0.00003 -0.00008 0.00005 0.00004 -0.00004 0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00007 0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00004 0.00007 -0.00001 0.00006 -0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00014 -0.00004 0.00056 0.00048 0.00065 0.00071 0.00062 0.00109 0.00115 0.00107 0.00025 0.00052 -0.00013 0.00014 -0.00028 -0.00025 0.00009 0.00012 -0.00001 -0.00004 -0.00007 0.00002 0.00094 0.00123 0.00092 0.00121 0.00098 0.00127 -0.00088 -0.00117 -0.00085 -0.00114 -0.00013 -0.00024 -0.00017 -0.00028 0.00026 0.00015 0.00029 0.00018 -0.00002 0.00002 0.00008 0.00013 -0.00010 -0.00019 0.00002 -0.00007 0.00012 0.00004 0.00007 0.00000 0.00013 0.00003 -0.00018 -0.00028 -0.00011 -0.00003 -0.00002 0.00006 -0.00001 -0.00019 0.00007 -0.00010 0.00013 0.00007 0.00005 -0.00001 -0.00011 0.00007 0.00007 0.00025 -0.00014 0.00005 -0.00008 0.00011 0.00001 0.00011 -0.00016 -0.00006 0.00011 0.00002 -0.00008 -0.00018 0.00002 -0.00008 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00010 -0.00003 -0.00003 -0.00025 0.00002 -0.00001 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0.00043 0.00031 0.00040 0.00028 0.00038 0.00036 0.00023 0.00021 -0.00003 -0.00013 0.00010 0.00000 0.00015 0.00010 0.00018 0.00012 0.00013 0.00011 -0.00030 -0.00033 -0.00025 -0.00020 -0.00015 -0.00010 0.00000 -0.00015 0.00016 0.00001 0.00019 0.00007 0.00002 -0.00011 -0.00016 -0.00002 -0.00001 0.00012 -0.00019 0.00001 -0.00007 0.00014 -0.00002 0.00003 -0.00015 -0.00010 0.00019 0.00014 -0.00001 -0.00006 3.51395 3.48960 2.38634 2.75829 2.64875 2.64247 2.54215 2.65887 2.92311 2.09505 2.08828 2.85333 2.70982 2.70001 2.67791 2.65096 2.06900 2.66151 2.06658 2.63763 2.05201 2.67310 2.06822 2.05606 2.07034 2.67249 2.67139 2.05471 2.67211 2.06849 2.67363 2.06837 2.67421 2.06964 2.67282 2.06962 2.07012 1.80350 2.22049 2.19785 1.86479 1.83559 1.98163 1.91969 1.89516 1.88796 1.92137 1.85382 2.23783 1.98831 2.05705 2.08169 2.09673 2.10443 2.11985 2.07505 2.08802 2.13399 2.03453 2.11466 2.11278 2.08855 2.08185 1.84612 2.13020 2.30604 2.07803 2.09955 2.10560 1.94918 2.13886 2.19509 2.09635 2.08296 2.10387 2.08968 2.08173 2.10901 1.92907 2.11379 2.24029 2.08395 2.09256 2.10667 2.08440 2.09216 2.10662 2.09712 2.08804 2.09800 2.09656 2.08828 2.09834 2.09529 2.09386 2.09403 -2.99602 0.12060 1.50131 -1.71946 -1.23254 0.88564 2.90740 1.89667 -2.26833 -0.24658 3.13779 0.03499 0.00667 -3.09612 -3.13829 0.01362 -0.00700 -3.13827 0.00419 3.13506 0.00021 3.13417 0.29581 -2.81793 -1.84003 1.32942 2.42456 -0.68918 2.85279 -0.31690 -0.29200 2.82150 -0.04289 3.12386 3.10201 -0.01443 -3.12119 0.01961 0.01756 -3.12483 -3.11598 0.02123 0.00110 3.13831 -0.00684 3.13148 3.13558 -0.00928 0.01002 -3.13352 -3.12721 0.01244 -0.00438 -3.13763 3.09287 -0.04038 -0.00717 3.13639 3.13769 -0.00193 3.07031 -0.07002 0.00915 -3.13118 -3.06689 0.07286 -0.00537 3.13438 -0.00706 -3.14127 3.13327 -0.00094 -0.00053 3.13854 -3.14025 -0.00119 0.00128 -3.13498 3.13544 -0.00081 0.00255 3.13880 -3.13650 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000011 0.009717 0.001785 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.156367e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 8 15 7 5 11 13 13 16 7 22 23 7 8 9 10 12 24 14 25 16 26 14 27 28 29 17 18 30 19 31 20 32 21 33 21 34 35 1.8595 1.8467 1.2628 1.4596 1.4016 1.3983 1.3452 1.407 1.5468 1.1087 1.1051 1.51 1.434 1.4288 1.4171 1.4028 1.0949 1.4084 1.0936 1.3958 1.0859 1.4146 1.0945 1.088 1.0956 1.4142 1.4137 1.0873 1.414 1.0946 1.4148 1.0945 1.4151 1.0952 1.4144 1.0952 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 11 13 3 3 3 7 7 22 7 7 8 2 2 5 1 1 6 6 6 12 8 8 14 3 3 16 9 9 14 3 3 4 10 10 12 1 1 17 4 4 11 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 11 13 13 16 7 22 23 22 23 23 8 9 9 5 6 6 6 10 10 12 24 24 14 25 25 16 26 26 14 27 27 4 28 28 12 29 29 17 18 18 11 30 30 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 103.3362 127.2264 125.928 106.842 105.1687 113.5415 109.9948 108.5845 108.1741 110.0839 106.2091 128.2205 113.9213 117.8579 119.2704 120.1317 120.5793 121.4675 118.8825 119.6348 122.2706 116.57 121.1594 121.055 119.6622 119.2824 105.776 122.0538 132.1237 119.0637 120.294 120.6421 111.683 122.5459 125.7681 120.1098 119.3468 120.5433 119.7431 119.2642 120.835 110.5286 121.1119 128.3578 119.4025 119.8982 120.6992 119.4291 119.8694 120.7014 120.1581 119.6331 120.2075 120.1243 119.6497 120.2259 120.0493 119.9705 119.9795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 11 11 11 13 13 13 5 5 13 13 5 5 11 11 16 16 13 13 3 3 22 22 23 23 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 24 24 8 8 25 25 3 3 26 26 9 9 27 27 1 1 18 18 1 1 17 17 15 15 31 31 15 15 32 32 17 17 33 33 18 18 34 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 16 16 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 10 17 18 7 22 23 7 22 23 16 26 16 26 4 28 4 28 3 28 11 30 2 6 2 6 2 6 2 5 2 5 1 10 1 10 12 24 12 24 14 25 14 25 14 27 14 27 12 29 12 29 4 30 4 30 10 29 10 29 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 -171.6793 6.8982 86.0209 -98.506 -70.6768 50.6939 166.526 108.541 -130.0883 -14.2562 179.7313 1.9326 0.393 -177.4056 -179.761 0.8407 -0.4118 -179.8101 0.2462 179.621 0.0135 179.5744 16.8457 -161.5882 -105.5379 76.0282 138.8133 -39.6206 163.556 -18.0236 -16.6253 161.7951 -2.4185 179.0145 177.7689 -0.798 -178.856 1.1057 0.9829 -179.0554 -178.5545 1.1959 0.0496 179.8 -0.3903 179.4283 179.6497 -0.5317 0.5654 -179.5432 -179.186 0.7054 -0.2585 -179.7792 177.2258 -2.2948 -0.3966 179.7133 179.7855 -0.1046 175.9158 -4.0036 0.5152 -179.4042 -175.7308 4.1704 -0.3085 179.5927 -0.3954 -179.9799 179.5234 -0.0612 -0.019 179.8246 -179.9194 -0.0758 0.0742 -179.6228 179.6563 -0.0406 0.1348 179.8318 -179.7078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.25969999999984 AuxInfo=1/0/N:21,19,20,12,14,17,18,9,10,16,11,5,13,15,6,7,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s1s6;s6;s8;s3;s9;s3s4;s10s12;s1;s4s11;s15;s15;s17;s18;s19s20;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.629635 0.000000 4.267782 2.821106 0.000000 6.019160 4.243371 2.200747 0.000000 3.786241 2.409173 1.463861 3.607914 0.000000 2.789803 2.350813 3.796054 5.841322 2.586098 0.000000 3.133113 1.245646 2.507097 4.436337 1.533111 1.458831 0.000000 1.789472 3.254664 4.473897 6.503866 3.456130 1.394781 2.500121 0.000000 4.082143 3.190113 4.750894 6.765521 3.391653 1.394869 2.441897 2.415946 0.000000 2.738964 4.506651 5.812304 7.882353 4.692277 2.415844 3.769316 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4.903178 7.084220 4.552285 9.348513 6.854495 9.380929 5.663964 2.441907 10.567683 1.414038 2.833083 0.000000 4.140336 8.572354 8.388808 10.229202 7.081227 6.415643 7.345851 4.997963 7.289508 4.633778 9.498714 7.051667 8.944646 5.804243 2.442464 10.532314 2.833770 1.414801 2.451051 0.000000 4.663588 9.035039 9.055608 11.028730 7.700934 6.888555 7.861381 5.465010 7.708432 5.007025 10.042095 7.398593 9.773513 6.112327 2.819282 11.174574 2.452066 2.451706 1.415113 1.414415 0.000000 2.672018 3.040523 2.113353 4.303143 1.108668 3.036155 2.165979 3.285243 4.366878 4.688902 2.841826 5.501326 3.310335 5.627646 4.448347 4.068062 5.131138 5.405814 6.515452 6.733321 7.207842 0.000000 2.682613 3.237564 2.092803 3.950763 1.105091 2.819372 2.188093 3.039537 4.081924 4.358393 3.419176 5.140611 2.647509 5.246654 4.441571 4.286416 5.508097 5.010933 6.815379 6.422203 7.204650 1.770416 0.000000 5.033494 2.326777 4.824012 6.485117 4.075334 2.153968 2.562496 3.427747 1.094860 3.896954 5.386714 2.180830 5.603655 3.432239 6.325691 6.357280 6.878492 7.150256 8.111895 8.345460 8.773424 4.677017 4.445631 0.000000 2.935949 5.845691 6.738985 8.804634 5.301378 3.455480 4.814164 2.176720 3.896076 1.093594 7.778920 3.432102 7.510756 2.164759 2.442301 8.942941 2.920192 2.905692 3.673246 3.665339 3.994081 5.242643 4.928353 4.990488 0.000000 5.482329 2.989644 2.181574 3.369913 2.871370 4.738335 3.306222 5.615483 5.572520 6.972021 1.085886 6.935154 3.283036 7.542545 7.244512 2.271685 7.752880 8.257901 9.148776 9.579252 9.975943 2.858187 3.895955 5.297255 7.734989 0.000000 5.801926 4.768064 7.049909 8.797057 6.028899 3.467273 4.634413 3.943540 2.171335 3.441226 7.775475 1.094460 7.773241 2.185617 6.442367 8.791222 6.826713 7.070418 7.756629 7.974862 8.286728 6.482891 6.108403 2.521436 4.339133 7.662149 0.000000 5.142358 4.276262 2.185435 2.168983 2.852480 4.849377 3.850121 5.391155 5.759312 6.610181 3.288256 6.910432 1.088019 7.277804 6.801517 3.246627 7.952576 7.117489 9.209189 8.501267 9.451577 3.694299 2.514331 5.746147 7.228232 4.276007 7.693547 0.000000 4.996495 6.092489 7.782112 9.741422 6.471171 3.948449 5.448924 3.444910 3.427089 2.167090 8.719933 2.185492 8.525511 1.095576 4.905408 9.843191 5.177181 5.306478 5.791082 5.910663 6.132842 6.675675 6.268765 4.349984 2.480246 8.629032 2.529130 8.277925 0.000000 7.607207 4.938447 3.294959 2.177816 4.690239 6.881085 5.375513 7.818467 7.607458 9.189784 2.239204 9.005446 3.218055 9.716946 9.413557 1.087305 10.138011 10.191785 11.512904 11.560016 12.164269 5.017168 5.364281 7.160129 9.963320 2.799463 9.642984 4.239542 10.808982 0.000000 2.950735 6.472600 6.879697 9.079643 5.524520 4.729323 5.482683 3.618467 5.639060 3.704402 7.553195 5.703166 7.954971 4.834405 2.177445 8.855930 1.094599 3.447249 2.185876 3.928312 3.448031 4.813509 5.504674 6.551616 3.306544 7.212553 6.658425 7.991821 5.290448 9.743213 0.000000 2.938426 7.090047 6.639470 8.313981 5.429790 5.087067 5.838090 3.834642 6.077322 3.870114 7.878355 6.105048 7.007526 5.110818 2.176630 8.781318 3.447078 1.094534 3.927571 2.186535 3.447640 5.318471 4.589234 7.045076 3.281414 8.143078 7.090941 6.452685 5.509276 9.842275 4.344775 0.000000 5.002599 8.905643 9.244352 11.381952 7.878911 6.950522 7.874845 5.667798 7.704510 5.274982 9.992731 7.429057 10.210997 6.265143 3.433874 11.256118 2.174959 3.928284 1.095210 3.444532 2.182106 7.199388 7.679536 8.705202 4.445374 9.692462 8.272070 10.113215 6.320626 12.159994 2.514407 5.022760 0.000000 4.996148 9.367335 9.066702 10.779494 7.813276 7.202918 8.129064 5.812302 8.036549 5.398761 10.240757 7.748944 9.490113 6.488267 3.434328 11.196752 3.928952 2.175812 3.444753 1.095194 2.181661 7.546584 7.051856 9.087970 4.433068 10.404311 8.631773 8.944845 6.513343 12.238751 5.023474 2.515442 4.351643 0.000000 5.758690 10.112362 10.144300 12.101046 8.795054 7.942768 8.946673 6.518056 8.705092 5.962859 11.125642 8.305320 10.847228 6.974151 3.914739 12.254869 3.443756 3.443699 2.179769 2.179238 1.095460 8.290551 8.288397 9.779708 4.912861 11.048781 9.140311 10.504882 6.869696 13.240341 4.353531 4.353568 2.513392 2.513139 0.000000 0.4851335 0.1465563 0.1212012 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= 235 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 64028 LenC2= 10618 LenP2D= 33273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.11D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1237.39588461841 -1237.34009580924 0.055788809168 -1237.63482489798 -0.294729088740 -1237.67374628884 -0.038921390859 -1237.73929980630 -0.065553517453 -1237.74385808550 -0.004558279201 -1237.74456594154 -0.000707856046 -1237.74459050311 -0.000024561567 -1237.74460189727 -0.000011394155 -1237.74464098107 -0.000039083801 -1237.74464081133 0.000000169739 -1237.74464128995 -0.000000478619 -1237.74464143149 -0.000000141540 -1237.74464148926 -0.000000057767 -1237.74464149133 -0.000000002071 -1237.74464149141 -0.000000000084 -1237.74464149139 0.000000000016 -1237.74464149143 -0.000000000036 -1237.74464149 18 1.234009008607e+03 -6.233387615608e+03 2.094876004439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255871. IVT= 203612 IEndB= 203612 NGot= 4160749568 MDV= 3699028186 LenX= 3699028186 LenY= 3698967229 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.14327692e+00 -2.02359373e+00 8.91530346e-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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027587570 0.016602513 0.021993682 -0.001910569 0.008718553 -0.018109736 0.024986467 -0.054210329 -0.003491189 -0.025551514 0.023025240 -0.012211547 -0.002821235 0.009491557 0.007513531 -0.000549367 -0.009489335 0.006453513 -0.014415049 0.020359584 -0.003623501 0.009248215 -0.002543792 0.001710497 -0.003191350 -0.012659226 -0.003303983 0.010147471 -0.005792975 0.004601249 0.013966420 0.019537190 0.022525800 -0.000465130 -0.011572247 -0.004798933 -0.013594243 -0.022979381 -0.026041237 0.008802337 -0.005670245 0.002528592 0.004915768 -0.001042544 -0.003650869 -0.003472665 0.035015476 0.014832944 -0.006245361 -0.002728733 -0.014590306 0.001948689 0.002998009 0.015499935 0.001064543 -0.000830577 -0.009472444 0.008003584 0.005434193 0.004026112 0.012114388 0.005033802 -0.005101952 0.002435649 -0.006387126 0.004537007 -0.002077823 -0.008812896 -0.000454982 -0.004906116 -0.000565522 -0.003606646 0.002028357 0.005715276 0.002324468 0.002855638 0.000384401 0.001687391 0.000005194 -0.005850695 -0.002265435 -0.000323515 -0.003186950 -0.002906460 0.004957173 -0.003235269 0.001874413 -0.000988489 0.005004842 0.001707807 -0.006220053 -0.002573572 -0.000711407 -0.002826147 -0.001515005 0.005414110 -0.000206014 -0.000306746 -0.006256462 0.004322893 0.002273961 0.004115769 0.005549425 0.002358567 -0.002749732 0.054210329 0.011515444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1237.77089914159 -1237.77098476871 -0.000085627125 -1237.77098436235 0.000000406361 -1237.77109797289 -0.000113610541 -1237.77109653914 0.000001433750 -1237.77109855123 -0.000002012082 -1237.77109852060 0.000000030626 -1237.77109860003 -0.000000079433 -1237.77109860059 -0.000000000554 -1237.77109860082 -0.000000000230 -1237.77109860086 -0.000000000041 -1237.77109860 11 1.232529407485e+03 -6.109876983222e+03 2.033908238872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255871. IVT= 203612 IEndB= 203612 NGot= 4160749568 MDV= 3699028186 LenX= 3699028186 LenY= 3698967229 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.118782 -18.768279 -14.054068 -13.973177 -10.007373 -9.971934 -9.964656 -9.961737 -9.944386 -9.938686 -9.938599 -9.938495 -9.936324 -9.935958 -9.935826 -9.933093 -9.929236 -9.926646 -9.924276 -9.919263 -9.901204 -7.720208 -5.743572 -5.738107 -5.729582 -0.968068 -0.926117 -0.816205 -0.807390 -0.803567 -0.747926 -0.718236 -0.705056 -0.700524 -0.687320 -0.658626 -0.654089 -0.590237 -0.575144 -0.572699 -0.547803 -0.533689 -0.529202 -0.506051 -0.491742 -0.478680 -0.467313 -0.446181 -0.432356 -0.429945 -0.428742 -0.420331 -0.407192 -0.403332 -0.400257 -0.385763 -0.380839 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0.583543 0.591600 0.594334 0.597801 0.607382 0.617549 0.636435 0.641447 0.645992 0.655336 0.662847 0.700381 0.713235 0.725472 0.735697 0.762358 0.774424 0.788139 0.800101 0.815464 0.836608 0.846694 0.862623 0.883469 0.888213 0.893685 0.907269 0.916581 0.928992 0.938463 0.962384 0.979663 0.992570 0.997910 1.006250 1.027876 1.054366 1.090849 1.097938 1.128717 1.140710 1.145948 1.151081 1.165270 1.182516 1.225309 1.238264 1.257351 1.285721 1.310628 1.320752 1.438235 1.459214 1.473840 1.484934 1.664877 5.150939 5.164822 5.373306 7.520814 22.262957 22.293215 22.419865 22.473895 22.488485 22.510721 22.522870 22.551707 22.572405 22.604616 22.612473 22.630090 22.643920 22.656689 22.676687 22.742309 22.763363 31.463931 31.521037 41.530652 191.792887 121.095863 29.116817 22.045616 22.048032 15.955623 15.955455 15.955517 15.955757 15.954219 15.955855 15.954877 15.955252 15.956178 15.955814 15.956368 15.955529 15.954224 15.954255 15.955369 15.956353 15.955984 18.392340 17.451714 17.460214 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1.841912 1.921926 1.671740 1.673158 1.526284 1.798332 1.691894 1.826794 2.103548 2.059859 2.198312 1.930423 1.868437 1.719256 2.207120 2.083455 2.072625 2.088259 2.139536 2.712270 1.872969 2.709973 1.912243 2.074470 2.375153 2.254652 2.305580 2.513903 2.307860 2.194730 2.072789 3.130245 2.611756 2.820549 2.886333 2.234119 2.372592 1.904051 2.293780 2.207675 2.087608 2.610531 2.462558 2.567361 2.594224 2.539996 2.270292 2.536450 2.590517 2.582402 2.459160 2.699137 2.582302 2.953148 2.903608 2.712713 2.843872 2.918644 2.884153 2.970534 2.930164 3.031163 3.034031 2.903749 3.002100 2.970401 3.030149 2.767838 2.772232 2.575713 2.901483 2.887797 2.661111 2.871377 2.811898 2.714791 3.152014 2.766965 2.675598 3.094613 2.849773 3.648148 2.924288 3.075211 3.437183 5.138618 13.860737 13.844486 13.874674 29.836419 57.411816 57.405919 57.399655 57.399022 57.410063 57.409533 57.406756 57.404166 57.403673 57.394000 57.392603 57.394223 57.394362 57.393407 57.396119 57.381532 57.382095 80.072340 80.070172 105.844537 495.385640 1.232529407485D+03 PT19893.300S 2017-05-18T07:18:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.285193 -0.146498 -0.043534 -0.061335 -0.485396 0.404024 0.055059 -0.458147 -0.378324 -0.151962 -0.199400 -0.233520 -0.222338 -0.235952 -0.190357 -0.345644 -0.189806 -0.289480 -0.222131 -0.213367 -0.235313 0.264666 0.257989 0.254697 0.265399 0.269791 0.244022 0.254813 0.243590 0.252411 0.275111 0.259266 0.240466 0.237864 0.238140 0.00000 -9.97193 -9.96466 -9.96174 -9.94439 -9.93869 -9.93860 -9.93850 -9.93632 -9.93596 -9.93583 -9.93309 -9.92924 -9.92665 -9.92428 -9.91926 -9.90120 -7.72021 -5.74357 -5.73811 -5.72958 -0.96807 -0.92612 -0.81621 -0.80739 -0.80357 -0.74793 -0.71824 -0.70506 -0.70052 -0.68732 -0.65863 -0.65409 -0.59024 -0.57514 -0.57270 -0.54780 -0.53369 -0.52920 -0.50605 -0.49174 -0.47868 -0.46731 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0.99492 0.29951 0.37909 0.31923 1.15923 0.83106 0.83617 0.67023 0.97647 1.11405 0.99258 0.06450 0.39708 0.07037 1.15987 0.83031 0.89390 0.76232 1.01670 0.86530 1.01130 0.13855 0.28966 0.13097 1.17424 0.81416 0.72824 0.71554 0.79711 0.91442 0.96002 0.03676 0.13673 0.19375 1.17434 0.81388 0.74777 0.48733 0.88373 0.90603 0.81534 -0.18485 -0.17949 0.19304 1.17464 0.81373 0.79101 0.37062 0.87339 0.85447 0.72669 0.06066 0.07215 0.13492 1.17448 0.81378 0.73841 0.73402 0.93330 0.82583 0.78564 0.08662 0.01998 0.25904 1.17442 0.81399 0.75814 0.55748 0.95794 0.90339 0.73679 0.15044 0.06163 0.20923 1.17436 0.81404 0.75396 0.51150 0.92788 0.91079 0.78358 0.12517 -0.07649 0.22611 1.17437 0.81432 0.76393 0.42008 0.85377 0.84372 0.90388 0.01447 0.23477 0.13380 1.17439 0.81415 0.75365 0.53288 0.90448 0.93981 0.77095 -0.03615 0.15177 0.23129 1.17438 0.81437 0.77654 0.40543 0.85811 0.85327 0.87232 0.12708 0.22986 0.10398 1.17444 0.81409 0.75895 0.54182 0.93271 0.91622 0.74556 0.09759 0.05107 0.21794 1.17444 0.81395 0.74472 0.59685 0.81525 0.81636 0.93479 0.00938 0.27119 0.01819 1.17438 0.81430 0.76228 0.49055 0.94246 0.83136 0.82814 0.16353 0.25236 0.06596 1.17443 0.81405 0.75809 0.52133 0.91003 0.75431 0.93639 -0.02091 0.20568 0.17139 1.17443 0.81405 0.75786 0.52473 0.91637 0.75641 0.92825 0.01834 0.21543 0.13282 1.17443 0.81416 0.75782 0.52029 0.90878 0.75760 0.93446 0.03550 0.23359 0.07502 1.17443 0.81416 0.75789 0.51897 0.90457 0.75686 0.93942 0.00763 0.22845 0.10754 1.17444 0.81417 0.75801 0.53642 0.93650 0.75111 0.90951 0.14114 0.23418 -0.03259 0.50375 0.22397 0.50611 0.24311 0.50847 0.20743 0.51247 0.22604 0.51125 0.22441 0.51452 0.24475 0.51325 0.23271 0.51484 0.24753 0.51423 0.23676 0.51268 0.22346 0.51276 0.22424 0.51433 0.24769 0.51435 0.24737 0.51457 0.24817 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 S O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.190563 -0.200428 -0.111736 -0.098874 -0.470965 0.342873 0.127710 -0.371084 -0.323448 -0.150897 -0.157110 -0.237228 -0.215341 -0.250397 -0.195130 -0.325311 -0.224813 -0.238703 -0.211644 -0.209921 -0.222889 0.272281 0.250780 0.284100 0.261488 0.264335 0.240731 0.254038 0.237624 0.249015 0.263857 0.263001 0.237980 0.238286 0.237255 0.00000 3.86011081e+00 -1.92478863e-01 -2.44487707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.8114 -0.4892 -0.6214 9.8432 -145.9365 -126.0115 -125.6591 3.7085 11.4273 -3.9644 -13.4008 6.5242 6.8766 3.7085 11.4273 -3.9644 361.2159 -59.5045 -4.2401 34.1686 17.6459 -73.8890 39.7233 19.8664 -20.0310 28.4903 -9257.0785 -2178.2733 -674.6184 219.1250 506.1214 -177.5981 -210.2942 -38.0611 -266.7575 -1904.8220 -1592.5042 -539.0202 -226.2345 -17.2289 13.4976 0 -1237.7710986 9.276E-9 1.942E-5 -9.9631373,4.850549,5.1125882,2.7571606,8.4959339,-2.9474073 C01[X(C17H14N2O1S1)] 3.8601108 -0.1924789 -0.2444877 @ 0.000018719 0.000011068 -0.000013474 0.000023428 0.000002548 0.000013176 -0.000009444 -0.000048246 0.000042078 0.000023790 0.000015723 -0.000004907 -0.000027402 0.000035088 -0.000010402 -0.000038102 0.000047179 0.000033805 -0.000003531 -0.000041004 -0.000045600 0.000039679 -0.000040826 -0.000011151 -0.000000395 -0.000000657 -0.000013912 -0.000019728 0.000048981 0.000002318 0.000014793 0.000050305 -0.000012231 0.000000464 0.000010476 -0.000001997 0.000020612 0.000002893 0.000004507 -0.000012634 -0.000034183 -0.000005553 0.000005145 -0.000005230 0.000048702 -0.000013951 -0.000016050 -0.000023536 0.000013655 0.000018734 -0.000027547 -0.000027552 -0.000023400 -0.000031453 -0.000005405 -0.000020814 -0.000003651 0.000010827 0.000024092 -0.000000420 -0.000005470 -0.000016627 0.000009756 -0.000001434 -0.000005923 0.000031431 0.000016253 0.000008719 -0.000000411 -0.000011600 0.000005347 -0.000008062 -0.000007513 -0.000009196 -0.000002053 -0.000005931 -0.000012185 0.000006288 -0.000004518 0.000001025 0.000000016 0.000004387 -0.000002456 0.000008077 -0.000003969 0.000000357 -0.000002768 0.000000886 0.000010042 0.000003937 -0.000008138 -0.000003774 0.000006678 0.000007368 0.000000806 0.000005769 0.000003305 0.000005604 0.000003937 0.000001494 -0.000014398 0.000000244 0.000001912 -0.000004017 -0.000001591 280.25969999999984 AuxInfo=1/0/N:21,19,20,12,14,17,18,9,10,16,11,5,13,15,6,7,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s1s6;s6;s8;s3;s9;s3s4;s10s12;s1;s4s11;s15;s15;s17;s18;s19s20;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000052768 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.25969999999984 0 1 AuxInfo=1/0/N:21,19,20,12,14,17,18,9,10,16,11,5,13,15,6,7,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s1s6;s6;s8;s3;s9;s3s4;s10s12;s1;s4s11;s15;s15;s17;s18;s19s20;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29149.inp" -scrdir="/scratch/" chk=000052768-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 000052768 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000040 0.097296 0.029115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.519945e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1605.6682841411 246 572 246 77 77 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 35 35 35 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 0 280.25969999999984 AuxInfo=1/0/N:21,19,20,12,14,17,18,9,10,16,11,5,13,15,6,7,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s1s6;s6;s8;s3;s9;s3s4;s10s12;s1;s4s11;s15;s15;s17;s18;s19s20;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.593309 0.000000 4.431691 2.780207 0.000000 6.515076 4.510015 2.270480 0.000000 3.041396 2.428418 1.459610 3.672473 0.000000 2.880594 2.406103 3.896171 5.954749 2.655054 0.000000 3.363235 1.262787 2.515263 4.584395 1.546790 1.510048 0.000000 1.859493 3.742974 4.639792 6.757342 3.213714 1.433964 2.648748 0.000000 4.189762 2.753434 4.908709 6.770904 3.880284 1.428792 2.464017 2.452032 0.000000 2.830476 4.858568 6.022116 8.088477 4.615241 2.464579 3.907074 1.417129 2.802569 0.000000 5.451700 3.089891 1.401642 2.303310 2.563280 4.771498 3.281288 5.638204 5.651498 7.023448 0.000000 4.707532 4.150704 6.229374 8.094733 5.102531 2.479850 3.790867 2.849095 1.402819 2.446092 7.030902 0.000000 5.273578 3.785495 1.398344 1.345243 2.545792 4.816192 3.565408 5.512817 5.731743 6.826984 2.248490 7.001258 0.000000 4.157776 5.026401 6.698313 8.677816 5.396054 2.852993 4.353836 2.459877 2.428330 1.408389 7.624460 1.414552 7.474295 0.000000 1.846663 6.292923 6.263460 8.295379 4.887290 4.275392 5.089839 2.907235 5.329700 3.026881 7.268357 5.403267 7.039938 4.408165 0.000000 6.595760 4.144770 2.230829 1.407009 3.657148 5.919952 4.431535 6.811954 6.718066 8.185757 1.395780 8.102965 2.186295 8.752551 8.410660 0.000000 2.828656 6.904636 7.125000 9.256445 5.742565 4.954603 5.804321 3.651940 5.888800 3.576236 7.957344 5.850518 8.060836 4.810755 1.414185 9.194260 0.000000 2.821520 7.240272 6.994737 8.839704 5.691257 5.152140 5.997777 3.775679 6.131728 3.675647 8.133705 6.077138 7.546614 4.971388 1.413683 9.153460 2.459243 0.000000 4.144474 8.290181 8.497072 10.590194 7.121804 6.256442 7.187819 4.903178 7.084219 4.552285 9.348513 6.854495 9.380928 5.663963 2.441907 10.567682 1.414038 2.833082 0.000000 4.140337 8.572354 8.388808 10.229203 7.081227 6.415643 7.345852 4.997963 7.289508 4.633779 9.498714 7.051667 8.944646 5.804243 2.442463 10.532315 2.833770 1.414801 2.451051 0.000000 4.663588 9.035038 9.055607 11.028729 7.700934 6.888555 7.861381 5.465009 7.708431 5.007025 10.042094 7.398593 9.773512 6.112326 2.819282 11.174574 2.452066 2.451705 1.415113 1.414414 0.000000 2.672018 3.040523 2.113352 4.303142 1.108668 3.036155 2.165979 3.285243 4.366878 4.688902 2.841825 5.501326 3.310334 5.627646 4.448348 4.068061 5.131138 5.405815 6.515453 6.733321 7.207842 0.000000 2.682614 3.237564 2.092802 3.950762 1.105091 2.819372 2.188093 3.039537 4.081924 4.358393 3.419175 5.140611 2.647508 5.246654 4.441572 4.286416 5.508097 5.010934 6.815379 6.422204 7.204650 1.770416 0.000000 5.033493 2.326777 4.824011 6.485117 4.075333 2.153969 2.562495 3.427747 1.094861 3.896954 5.386714 2.180831 5.603654 3.432240 6.325691 6.357280 6.878492 7.150256 8.111895 8.345461 8.773424 4.677017 4.445630 0.000000 2.935948 5.845691 6.738984 8.804634 5.301378 3.455479 4.814164 2.176720 3.896076 1.093594 7.778920 3.432102 7.510755 2.164759 2.442301 8.942941 2.920192 2.905692 3.673246 3.665340 3.994081 5.242643 4.928353 4.990488 0.000000 5.482329 2.989644 2.181574 3.369913 2.871370 4.738335 3.306223 5.615482 5.572520 6.972020 1.085885 6.935154 3.283036 7.542545 7.244513 2.271685 7.752880 8.257902 9.148775 9.579253 9.975943 2.858187 3.895955 5.297254 7.734989 0.000000 5.801926 4.768064 7.049909 8.797057 6.028898 3.467273 4.634412 3.943541 2.171334 3.441226 7.775475 1.094460 7.773241 2.185618 6.442368 8.791222 6.826714 7.070418 7.756629 7.974863 8.286728 6.482891 6.108403 2.521436 4.339133 7.662149 0.000000 5.142358 4.276262 2.185436 2.168983 2.852480 4.849377 3.850121 5.391155 5.759312 6.610181 3.288257 6.910432 1.088019 7.277805 6.801517 3.246628 7.952576 7.117489 9.209189 8.501267 9.451576 3.694299 2.514331 5.746147 7.228231 4.276008 7.693547 0.000000 4.996495 6.092488 7.782111 9.741421 6.471170 3.948448 5.448924 3.444910 3.427088 2.167089 8.719933 2.185491 8.525510 1.095575 4.905407 9.843190 5.177181 5.306478 5.791082 5.910663 6.132841 6.675675 6.268765 4.349984 2.480246 8.629032 2.529131 8.277925 0.000000 7.607207 4.938446 3.294958 2.177816 4.690238 6.881085 5.375513 7.818466 7.607458 9.189784 2.239204 9.005446 3.218055 9.716946 9.413557 1.087304 10.138011 10.191785 11.512903 11.560015 12.164269 5.017167 5.364280 7.160128 9.963319 2.799463 9.642984 4.239542 10.808982 0.000000 2.950736 6.472600 6.879696 9.079644 5.524521 4.729323 5.482683 3.618467 5.639060 3.704402 7.553195 5.703166 7.954971 4.834405 2.177446 8.855930 1.094599 3.447249 2.185876 3.928312 3.448031 4.813510 5.504675 6.551616 3.306544 7.212553 6.658425 7.991821 5.290448 9.743213 0.000000 2.938426 7.090047 6.639470 8.313981 5.429791 5.087067 5.838091 3.834642 6.077322 3.870114 7.878356 6.105048 7.007526 5.110818 2.176630 8.781319 3.447078 1.094534 3.927571 2.186535 3.447640 5.318472 4.589235 7.045076 3.281414 8.143078 7.090941 6.452685 5.509276 9.842275 4.344776 0.000000 5.002600 8.905643 9.244352 11.381952 7.878912 6.950522 7.874845 5.667799 7.704510 5.274983 9.992732 7.429057 10.210997 6.265143 3.433874 11.256118 2.174960 3.928284 1.095210 3.444532 2.182106 7.199389 7.679537 8.705202 4.445375 9.692462 8.272071 10.113216 6.320626 12.159994 2.514408 5.022760 0.000000 4.996148 9.367334 9.066701 10.779493 7.813276 7.202917 8.129063 5.812301 8.036548 5.398761 10.240757 7.748943 9.490112 6.488266 3.434327 11.196752 3.928951 2.175811 3.444754 1.095194 2.181661 7.546583 7.051856 9.087970 4.433068 10.404311 8.631772 8.944845 6.513342 12.238750 5.023474 2.515441 4.351642 0.000000 5.758690 10.112362 10.144299 12.101045 8.795054 7.942768 8.946673 6.518056 8.705091 5.962859 11.125641 8.305319 10.847227 6.974151 3.914739 12.254869 3.443755 3.443698 2.179769 2.179237 1.095460 8.290551 8.288397 9.779708 4.912861 11.048781 9.140311 10.504881 6.869695 13.240341 4.353531 4.353568 2.513392 2.513138 0.000000 C17H14N2OS 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 0 280.25969999999984 AuxInfo=1/0/N:21,19,20,12,14,17,18,9,10,16,11,5,13,15,6,7,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s1s6;s6;s8;s3;s9;s3s4;s10s12;s1;s4s11;s15;s15;s17;s18;s19s20;s5;s5;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4851335 0.1465563 0.1212012 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= 64028 LenC2= 10618 LenP2D= 33273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.11D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1237.42524374902 -1237.25924055621 0.166003192808 -1237.64229998633 -0.383059430122 -1237.70865434533 -0.066354359001 -1237.76389862908 -0.055244283744 -1237.76966665281 -0.005768023728 -1237.77101299281 -0.001346340009 -1237.77105125021 -0.000038257401 -1237.77107052591 -0.000019275698 -1237.77108997928 -0.000019453362 -1237.77108947860 0.000000500670 -1237.77109029833 -0.000000819728 -1237.77109045644 -0.000000158104 -1237.77109052449 -0.000000068052 -1237.77109053010 -0.000000005607 -1237.77109053025 -0.000000000155 -1237.77109053028 -0.000000000032 -1237.77109053025 0.000000000032 -1237.77109053 18 1.232529418868e+03 -6.109877152331e+03 2.033908358792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256275. IVT= 204016 IEndB= 204016 NGot= 4160749568 MDV= 3699027782 LenX= 3699027782 LenY= 3698966825 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062833. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 6.32D+02 1.11D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.13D+02 2.58D+00. 105 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 8.30D-01 7.43D-02. 105 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 7.33D-04 3.41D-03. 89 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.41D-07 4.13D-05. 19 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.99D-11 2.93D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.31D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 531 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.119 -10.836 195.242 -9.489 5.364 152.804 556.037 -22.652 356.806 -31.386 22.600 313.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2109.300S 2017-05-18T07:23:24.000+02:00 -88.11878 -18.76827 -14.05407 -13.97318 -10.00737 -9.97194 -9.96464 -9.96173 -9.94439 -9.93869 -9.93859 -9.93849 -9.93632 -9.93595 -9.93582 -9.93310 -9.92924 -9.92665 -9.92428 -9.91926 -9.90120 -7.72021 -5.74357 -5.73811 -5.72958 -0.96806 -0.92612 -0.81620 -0.80739 -0.80357 -0.74793 -0.71824 -0.70506 -0.70052 -0.68732 -0.65862 -0.65409 -0.59024 -0.57514 -0.57270 -0.54780 -0.53369 -0.52920 -0.50605 -0.49173 -0.47868 -0.46731 -0.44618 -0.43236 -0.42994 -0.42874 -0.42033 -0.40719 -0.40333 -0.40025 -0.38576 -0.38084 -0.37306 -0.37063 -0.36107 -0.35272 -0.35005 -0.34702 -0.33711 -0.33313 -0.32721 -0.32165 -0.30580 -0.27925 -0.25673 -0.25487 -0.24947 -0.23254 -0.21991 -0.21517 -0.20038 -0.19216 -0.10811 -0.07797 -0.06790 -0.05724 -0.02723 -0.01387 -0.00490 0.00667 0.03102 0.06949 0.07643 0.08239 0.09066 0.10114 0.10929 0.11375 0.11597 0.11748 0.12091 0.12460 0.12675 0.13124 0.13276 0.13722 0.14574 0.15378 0.16728 0.17540 0.18888 0.19174 0.19810 0.20645 0.21254 0.21384 0.23326 0.23837 0.24294 0.24420 0.25049 0.25339 0.26443 0.26890 0.27590 0.28657 0.29357 0.29878 0.30245 0.31089 0.31526 0.31809 0.32414 0.32961 0.33307 0.33985 0.34296 0.34823 0.35018 0.35678 0.36127 0.36576 0.37148 0.37527 0.37617 0.38106 0.38427 0.39012 0.39515 0.40117 0.40462 0.40655 0.41896 0.42594 0.42968 0.43216 0.43792 0.44950 0.45793 0.46830 0.47750 0.49103 0.49756 0.50845 0.51767 0.52733 0.53720 0.56110 0.56160 0.57452 0.58354 0.59160 0.59431 0.59780 0.60738 0.61754 0.63644 0.64145 0.64598 0.65533 0.66283 0.70038 0.71324 0.72546 0.73571 0.76237 0.77446 0.78812 0.80010 0.81549 0.83660 0.84670 0.86263 0.88348 0.88822 0.89369 0.90727 0.91658 0.92900 0.93847 0.96238 0.97966 0.99256 0.99790 1.00626 1.02790 1.05439 1.09086 1.09794 1.12873 1.14072 1.14594 1.15108 1.16529 1.18253 1.22532 1.23827 1.25735 1.28574 1.31063 1.32075 1.43822 1.45921 1.47385 1.48493 1.66488 5.15094 5.16482 5.37330 7.52082 22.26295 22.29322 22.41986 22.47389 22.48848 22.51072 22.52287 22.55170 22.57240 22.60462 22.61248 22.63009 22.64392 22.65668 22.67668 22.74231 22.76336 31.46393 31.52104 41.53066 191.79289 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 S O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.190517 -0.200467 -0.111866 -0.098896 -0.470989 0.342838 0.127813 -0.371002 -0.323449 -0.150972 -0.157027 -0.237224 -0.215339 -0.250394 -0.194853 -0.325270 -0.224979 -0.238684 -0.211678 -0.209903 -0.222877 0.272271 0.250791 0.284098 0.261473 0.264301 0.240742 0.254061 0.237627 0.248999 0.263847 0.262977 0.237994 0.238279 0.237243 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O N N C C C C C C C C C C C C C C C C C 0.190517 -0.200467 -0.111866 -0.098896 0.052073 0.342838 0.127813 -0.371002 -0.039351 0.110501 0.107274 0.003517 0.038722 -0.012767 -0.194853 -0.076271 0.038868 0.024292 0.026316 0.028377 0.014366 0.00000 3.83889064e+00 4.48907111e-01 2.43883419e-01 3.10118732e+02 -1.08356117e+01 1.95242168e+02 -9.48880227e+00 5.36410892e+00 1.52804189e+02 -7.7436 -0.0017 -0.0009 0.0003 0.6699 5.4861 8.2083 13.2231 25.5254 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.0343 12.8691 25.4746 33.2717 51.0753 72.8327 74.8043 115.7604 131.5671 188.1604 210.0486 223.7947 265.9651 270.8744 331.7983 343.0835 390.6955 403.1882 419.1272 424.1215 470.1142 487.8068 525.3953 569.1889 609.4404 611.4652 625.2285 651.6137 666.7952 678.5191 695.3116 724.7518 726.6970 736.1693 758.4624 763.7778 771.6174 814.3873 841.7477 852.5420 878.3741 885.8914 930.5590 949.0572 975.1408 979.3086 982.5282 984.8813 1002.1571 1003.5136 1009.5231 1013.6086 1021.6621 1055.3572 1063.2993 1071.9621 1073.6755 1107.9037 1120.4364 1171.8371 1174.3755 1178.0534 1182.9422 1208.7086 1224.4815 1264.7758 1268.9978 1301.1953 1319.4994 1348.9927 1363.7851 1368.1167 1373.6788 1415.3434 1426.2285 1429.9931 1445.7008 1458.6486 1462.1877 1481.8023 1559.0385 1576.5991 1586.0084 1587.1907 1604.4955 2979.8279 3052.9059 3134.0138 3136.7143 3143.3243 3150.7384 3154.8656 3162.2129 3163.3004 3172.8728 3173.9691 3226.0465 3228.6218 3260.0259 6.3990 6.5371 4.5109 4.3703 5.8107 4.4130 5.5309 4.5716 6.6079 5.6624 4.6859 6.4028 5.8422 5.9379 5.3079 2.7741 5.5978 2.8148 4.1549 11.8312 4.6542 3.8930 4.9479 2.9420 6.4782 3.7755 4.6000 3.4363 5.9929 6.6308 2.2290 1.3025 3.6326 5.3054 1.5215 1.3920 1.2645 5.2267 1.4624 1.2444 6.2584 1.3530 1.3646 2.3794 4.4049 1.4388 1.4176 6.3224 1.3268 1.3638 4.3273 3.5760 4.7785 1.7622 2.0009 1.7169 2.1789 1.7830 1.9156 1.4904 1.0547 1.0646 1.1144 2.2718 1.5471 1.5173 1.9497 1.3167 1.7316 4.6237 6.6061 2.6572 9.8405 2.0604 2.0638 1.5670 2.3268 2.0847 1.9014 3.6041 6.3640 7.5044 5.9830 6.3061 6.8681 1.0636 1.0967 1.0853 1.0860 1.0886 1.0894 1.0930 1.0937 1.0970 1.1007 1.1015 1.0959 1.0936 1.1089 0.0001 0.0006 0.0017 0.0029 0.0089 0.0138 0.0182 0.0361 0.0674 0.1181 0.1218 0.1889 0.2435 0.2567 0.3443 0.1924 0.5034 0.2696 0.4300 1.2539 0.6060 0.5458 0.8047 0.5616 1.4176 0.8317 1.0595 0.8597 1.5699 1.7986 0.6349 0.4031 1.1302 1.6940 0.5157 0.4784 0.4436 2.0424 0.6105 0.5329 2.8449 0.6256 0.6962 1.2627 2.4679 0.8130 0.8063 3.6133 0.7851 0.8092 2.5983 2.1647 2.9387 1.1564 1.3328 1.1624 1.4799 1.2894 1.4169 1.2059 0.8570 0.8705 0.9188 1.9556 1.3667 1.4301 1.8499 1.3135 1.7763 4.9575 7.2391 2.9304 10.9406 2.4318 2.4734 1.8879 2.8653 2.6133 2.3951 4.6626 9.1137 10.9903 8.8670 9.3598 10.4175 5.5643 6.0226 6.2808 6.2956 6.3375 6.3717 6.4099 6.4434 6.4675 6.5285 6.5378 6.7198 6.7167 6.9437 0.0216 0.9369 2.0846 0.2071 0.4760 6.6819 0.1721 0.6297 1.0853 2.3406 0.6650 1.3869 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