Gaussian 09 GINC-KIMIK2070 CBGUSER 000224976 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.2257999999998 0 1 AuxInfo=1/0/N:21,20,18,19,16,17,15,12,11,14,10,8,13,9,7,6,3,4,5,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1s8;s6;s9;s8;s2s10;s7s11;s12s14;s10;s13;s16;s17s18;s2;s20;s6;s11;s12;s15;s16;s17;s18;s19;s20;s20;s7;s7;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24248.inp" -scrdir="/scratch/" chk=000224976.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000224976 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 3 4 5 9 13 20 34 8 10 22 14 32 33 9 12 11 13 16 14 23 15 24 17 15 25 18 26 19 27 19 28 29 21 30 31 35 36 37 1.6888 1.4415 1.4563 1.6907 1.3775 1.4697 0.967 1.3885 1.4277 1.0567 1.4323 1.0132 1.014 1.4117 1.4356 1.4174 1.4268 1.3997 1.3874 1.0949 1.3716 1.0908 1.3946 1.4288 1.092 1.4006 1.09 1.4001 1.0872 1.3959 1.0892 1.0893 1.5139 1.1013 1.1033 1.0944 1.098 1.1078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 13 1 8 8 10 14 14 32 6 6 9 1 1 8 6 6 13 9 9 14 8 8 15 2 2 10 7 7 11 12 12 14 10 10 18 13 13 19 16 16 19 17 17 18 2 2 2 21 21 30 20 20 20 35 35 36 1 1 1 1 1 1 2 3 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 20 20 20 21 21 21 21 21 21 4 5 9 5 9 9 20 34 10 22 22 32 33 33 9 12 12 8 11 11 13 16 16 14 23 23 15 24 24 10 17 17 11 15 15 14 25 25 18 26 26 19 27 27 19 28 28 18 29 29 21 30 31 30 31 31 35 36 37 36 37 37 102.9229 104.7156 101.9148 118.8261 114.0502 111.9064 116.8465 116.0016 126.0792 119.42 113.1844 113.5941 113.7213 109.533 119.9424 121.4189 118.622 124.6628 115.7326 119.6029 117.0145 124.0986 118.6403 121.1111 119.063 119.8258 120.8865 119.195 119.8717 114.7888 123.8162 121.3157 121.4328 119.0421 119.2074 120.4204 120.4024 119.1686 119.8659 120.2774 119.8367 118.9128 120.268 120.809 120.8356 119.258 119.9035 120.4192 119.5218 120.059 104.0422 110.4367 105.0818 112.8975 113.3146 110.5643 111.8999 111.7328 111.6619 108.2827 107.5744 105.3707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 3 3 4 4 5 5 20 20 13 13 13 10 10 22 22 8 8 22 22 32 32 33 33 6 6 12 12 6 6 9 9 1 1 8 8 6 6 16 16 6 6 13 13 9 9 23 23 8 8 24 24 2 2 10 10 7 7 11 11 10 10 26 26 13 13 27 27 16 16 28 28 2 2 2 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 3 3 3 9 9 9 9 9 9 13 13 20 20 20 8 8 8 8 10 10 10 10 14 14 14 14 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 34 34 34 8 11 8 11 8 11 10 17 21 30 31 9 12 9 12 13 16 13 16 11 15 11 15 1 11 1 11 15 24 15 24 14 23 14 23 2 17 2 17 18 26 18 26 7 15 7 15 14 25 14 25 19 27 19 27 12 25 12 25 19 28 19 28 18 29 18 29 17 29 17 29 35 36 37 35 36 37 35 36 37 38.4486 -86.4218 156.8567 109.6752 -69.8502 -140.1761 40.2985 -1.712 178.7626 130.2587 -52.949 -137.476 -16.0629 103.1884 173.9186 -4.5732 -20.1162 161.392 141.3609 -44.4362 -25.354 148.8488 -149.4344 37.0901 -23.2462 163.2783 5.9017 -174.5901 -175.5645 3.9438 175.1433 -7.3479 -3.3679 174.1409 178.2739 -1.6163 -1.2771 178.8327 -8.7139 174.4056 176.7548 -0.1258 -174.8668 3.5026 -0.7517 177.6177 -175.5231 -2.0581 4.3663 177.8313 0.0566 178.9811 -177.4354 1.489 -175.6935 3.1528 0.8974 179.7438 176.2963 -2.6413 2.6736 -176.264 0.8602 -179.7642 -177.5165 1.8591 -0.7973 179.2593 -179.6372 0.4193 -0.0731 179.87 -179.4447 0.4984 173.5138 -64.8708 52.862 53.7548 175.3702 -66.897 -72.9173 48.6981 166.4308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 11537 LenP2D= 36242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.00D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00294 0.00512 0.00582 0.01111 0.01251 0.01333 0.01499 0.01625 0.01739 0.01789 0.01815 0.01855 0.01892 0.01916 0.01941 0.01982 0.02025 0.02075 0.02095 0.02103 0.02115 0.02119 0.02129 0.02171 0.02198 0.02565 0.02767 0.05557 0.05751 0.05805 0.05836 0.10644 0.11151 0.12519 0.13542 0.14913 0.15525 0.15945 0.15966 0.15985 0.15999 0.16001 0.16001 0.16004 0.16010 0.16015 0.16042 0.16152 0.16226 0.16553 0.18963 0.21337 0.21580 0.22020 0.22398 0.22508 0.23065 0.23478 0.24404 0.24699 0.24929 0.25072 0.26172 0.26684 0.27020 0.31187 0.32474 0.32891 0.33383 0.33542 0.33844 0.34009 0.34247 0.34374 0.34593 0.34772 0.34896 0.34927 0.35079 0.35242 0.36405 0.37187 0.38968 0.39350 0.40287 0.41228 0.41632 0.41986 0.42443 0.44067 0.44625 0.45136 0.45389 0.45852 0.46073 0.46771 0.48109 0.49622 0.50270 0.50749 0.53691 0.59735 0.70238 0.96855 RFO step: Lambda=-1.01207293D-07. 1 2 3 0.00184153 0.00000236 0.00000000 0.00000198 0.00000127 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.55815 3.05989 3.07956 3.51260 2.65016 2.78782 1.89377 2.63459 2.66675 1.95424 2.63781 1.91830 1.91868 2.70454 2.70832 2.66374 2.71458 2.67890 2.67226 2.06997 2.64291 2.06344 2.66121 2.69871 2.07267 2.67321 2.06514 2.67649 2.06732 2.66453 2.06954 2.06908 2.88465 2.09622 2.09644 2.08850 2.08486 2.08472 1.86737 1.88319 1.69571 2.08162 1.95010 1.94200 2.07424 1.85990 2.25391 2.03985 1.98831 2.10771 2.11164 2.06384 2.14833 2.15091 1.98350 2.12949 1.97397 2.17836 2.01813 2.20114 2.06130 2.08871 2.08055 2.11375 2.14093 2.06633 2.07430 1.98458 2.18474 2.11375 2.12139 2.11617 2.04552 2.12787 2.07252 2.08275 2.10579 2.09566 2.08039 2.09041 2.10118 2.09158 2.10367 2.08166 2.09771 2.09081 2.08930 2.10300 1.85875 1.90393 1.90737 1.94775 1.94680 1.89835 1.92096 1.93149 1.92628 1.89506 1.90014 1.88912 1.00989 -1.25010 3.02362 1.73938 -1.34876 -2.59709 0.59796 -0.22259 2.97246 2.97772 -0.14813 -3.05007 -0.94558 1.12787 2.86364 -0.31199 -0.22365 2.88390 2.83454 -0.38660 -0.36004 2.70202 -3.13108 0.02604 0.00961 -3.11646 0.06600 -3.13549 -3.04452 0.03719 3.14002 -0.06359 -0.03270 3.04687 3.08670 -0.07455 0.00031 3.12225 -0.02817 3.09840 -3.09693 0.02964 -3.09694 -0.01170 -0.03665 3.04859 3.11371 -0.04280 -0.00784 3.11883 -0.00841 3.12299 -3.08771 0.04369 3.12344 -0.02307 -0.00132 3.13535 -3.10912 0.04272 0.04734 -3.08400 0.01573 3.13953 -3.07000 0.05380 -0.02049 3.13438 3.12599 -0.00232 0.01349 -3.14149 -3.11014 0.01807 3.11067 -1.07779 1.01296 1.03459 3.12932 -1.06311 -1.09280 1.00192 3.09267 0.00006 0.00007 -0.00006 0.00002 0.00003 0.00003 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 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-0.00081 -0.00091 0.00070 0.00061 0.00071 -0.00222 -0.00246 -0.00056 -0.00080 0.00124 0.00122 -0.00038 -0.00040 -0.00134 -0.00105 -0.00136 -0.00107 0.00054 -0.00016 0.00077 0.00007 -0.00011 0.00023 -0.00033 0.00001 -0.00033 -0.00031 0.00034 0.00036 0.00006 0.00016 0.00010 0.00019 -0.00010 0.00013 -0.00012 0.00011 -0.00018 -0.00046 -0.00020 -0.00048 0.00021 0.00013 -0.00012 -0.00021 -0.00004 -0.00024 -0.00015 -0.00035 -0.00008 0.00000 0.00020 0.00028 0.00001 0.00003 -0.00020 -0.00018 0.00003 -0.00008 0.00023 0.00012 0.00004 0.00016 0.00001 0.00013 -0.00042 -0.00041 -0.00025 -0.00041 -0.00040 -0.00023 -0.00039 -0.00039 -0.00022 3.55865 3.05994 3.07947 3.51262 2.65032 2.78788 1.89378 2.63473 2.66681 1.95407 2.63775 1.91829 1.91867 2.70441 2.70828 2.66368 2.71437 2.67900 2.67230 2.06996 2.64293 2.06347 2.66130 2.69874 2.07266 2.67312 2.06516 2.67643 2.06733 2.66464 2.06954 2.06909 2.88465 2.09621 2.09644 2.08853 2.08484 2.08474 1.86802 1.88249 1.69549 2.08177 1.94974 1.94240 2.07406 1.85980 2.25360 2.04007 1.98833 2.10771 2.11160 2.06387 2.14838 2.15073 1.98363 2.12921 1.97420 2.17838 2.01825 2.20092 2.06140 2.08860 2.08058 2.11384 2.14083 2.06627 2.07448 1.98462 2.18475 2.11371 2.12133 2.11614 2.04562 2.12782 2.07257 2.08275 2.10574 2.09543 2.08067 2.09039 2.10118 2.09160 2.10363 2.08175 2.09767 2.09085 2.08928 2.10298 1.85875 1.90396 1.90739 1.94766 1.94678 1.89841 1.92092 1.93161 1.92623 1.89503 1.90005 1.88922 1.00931 -1.25083 3.02275 1.73511 -1.35239 -2.60084 0.59484 -0.22608 2.96959 2.97692 -0.14904 -3.04937 -0.94497 1.12857 2.86142 -0.31445 -0.22421 2.88311 2.83578 -0.38537 -0.36042 2.70162 -3.13242 0.02499 0.00825 -3.11754 0.06654 -3.13564 -3.04375 0.03725 3.13991 -0.06336 -0.03303 3.04688 3.08637 -0.07486 0.00065 3.12261 -0.02811 3.09856 -3.09683 0.02983 -3.09704 -0.01157 -0.03677 3.04870 3.11354 -0.04326 -0.00804 3.11835 -0.00820 3.12313 -3.08784 0.04348 3.12340 -0.02332 -0.00147 3.13500 -3.10920 0.04272 0.04754 -3.08372 0.01574 3.13956 -3.07020 0.05361 -0.02046 3.13430 3.12623 -0.00220 0.01353 -3.14133 -3.11012 0.01820 3.11025 -1.07820 1.01272 1.03419 3.12892 -1.06335 -1.09320 1.00153 3.09245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.009220 0.001842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.375005e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 3 4 5 9 13 20 34 8 10 22 14 32 33 9 12 11 13 16 14 23 15 24 17 15 25 18 26 19 27 19 28 29 21 30 31 35 36 37 1.8829 1.6192 1.6296 1.8588 1.4024 1.4752 1.0021 1.3942 1.4112 1.0341 1.3959 1.0151 1.0153 1.4312 1.4332 1.4096 1.4365 1.4176 1.4141 1.0954 1.3986 1.0919 1.4083 1.4281 1.0968 1.4146 1.0928 1.4163 1.094 1.41 1.0952 1.0949 1.5265 1.1093 1.1094 1.1052 1.1033 1.1032 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 13 1 8 8 10 14 14 32 6 6 9 1 1 8 6 6 13 9 9 14 8 8 15 2 2 10 7 7 11 12 12 14 10 10 18 13 13 19 16 16 19 17 17 18 2 2 2 21 21 30 20 20 20 35 35 36 1 1 1 1 1 1 2 3 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 20 20 20 21 21 21 21 21 21 4 5 9 5 9 9 20 34 10 22 22 32 33 33 9 12 12 8 11 11 13 16 16 14 23 23 15 24 24 10 17 17 11 15 15 14 25 25 18 26 26 19 27 27 19 28 28 18 29 29 21 30 31 30 31 31 35 36 37 36 37 37 106.9926 107.899 97.1569 119.2681 111.7328 111.2685 118.845 106.5644 129.1393 116.8749 113.9218 120.7627 120.9879 118.2494 123.0902 123.2382 113.6461 122.0108 113.1003 124.8111 115.6306 126.116 118.1037 119.6743 119.2069 121.109 122.6663 118.3921 118.8484 113.7082 125.1764 121.1092 121.5466 121.2478 117.1999 121.9179 118.7468 119.3328 120.6527 120.0723 119.1974 119.7716 120.3888 119.839 120.5315 119.2705 120.1902 119.7945 119.7078 120.4933 106.4983 109.0869 109.2841 111.5981 111.5434 108.7675 110.0629 110.6661 110.3679 108.5792 108.8699 108.2387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 9 3 3 4 4 5 5 20 20 13 13 13 10 10 22 22 8 8 22 22 32 32 33 33 6 6 12 12 6 6 9 9 1 1 8 8 6 6 16 16 6 6 13 13 9 9 23 23 8 8 24 24 2 2 10 10 7 7 11 11 10 10 26 26 13 13 27 27 16 16 28 28 2 2 2 30 30 30 31 31 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 3 3 3 9 9 9 9 9 9 13 13 20 20 20 8 8 8 8 10 10 10 10 14 14 14 14 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 34 34 34 8 11 8 11 8 11 10 17 21 30 31 9 12 9 12 13 16 13 16 11 15 11 15 1 11 1 11 15 24 15 24 14 23 14 23 2 17 2 17 18 26 18 26 7 15 7 15 14 25 14 25 19 27 19 27 12 25 12 25 19 28 19 28 18 29 18 29 17 29 17 29 35 36 37 35 36 37 35 36 57.8623 -71.6254 173.2406 99.659 -77.2784 -148.8021 34.2605 -12.7533 170.3094 170.6109 -8.4874 -174.7564 -54.1779 64.6219 164.0747 -17.8755 -12.8144 165.2354 162.4069 -22.1503 -20.6288 154.8141 -179.3975 1.4918 0.5505 -178.5602 3.7815 -179.6501 -174.4379 2.1305 179.9101 -3.6434 -1.8736 174.573 176.8546 -4.2715 0.0178 178.8917 -1.6139 177.5253 -177.4411 1.6981 -177.4418 -0.6705 -2.1 174.6713 178.4026 -2.4522 -0.4494 178.6958 -0.4818 178.9344 -176.9129 2.5033 178.9598 -1.3219 -0.0759 179.6424 -178.1397 2.4474 2.7124 -176.7005 0.9014 179.8817 -175.8979 3.0824 -1.174 179.5869 179.1061 -0.1329 0.7732 -179.9938 -178.1976 1.0353 178.2283 -61.753 58.0385 59.2779 179.2966 -60.9119 -62.613 57.4057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2257999999998 AuxInfo=1/0/N:21,20,18,19,16,17,15,12,11,14,10,8,13,9,7,6,3,4,5,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1s8;s6;s9;s8;s2s10;s7s11;s12s14;s10;s13;s16;s17s18;s2;s20;s6;s11;s12;s15;s16;s17;s18;s19;s20;s20;s7;s7;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.771274 0.000000 1.688814 5.223386 0.000000 1.441510 6.105054 2.453348 0.000000 1.456348 3.740589 2.494508 2.494656 0.000000 3.074924 2.659817 4.086955 4.293902 2.668281 0.000000 5.086215 7.974593 5.315832 5.275948 6.321189 5.649582 0.000000 2.750689 3.856756 3.667319 3.862879 3.043140 1.388529 4.262532 0.000000 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0.75720 0.76547 0.71653 0.24836 0.46782 0.43461 1.13227 0.85943 0.93820 0.90549 1.22800 1.01077 1.21586 0.38738 0.18913 0.41816 1.13234 0.85947 0.93895 0.93248 1.30006 1.07385 1.08726 0.53227 0.33279 0.41987 1.13252 0.85904 0.95831 1.01203 1.09438 1.18838 1.13293 0.35783 0.42260 0.37513 1.13248 0.85910 0.94830 1.02709 0.97707 1.23408 1.21409 0.26049 0.47782 0.46142 1.15906 0.83116 0.81062 0.78814 0.94720 1.01253 1.16829 0.09880 0.24013 0.46158 1.15927 0.83107 0.83376 0.80515 0.93065 0.96966 1.19598 0.18014 0.15994 0.56150 1.17435 0.81392 0.76399 0.33253 0.84844 0.92700 0.80569 -0.04872 -0.23514 0.14547 1.17403 0.81389 0.73247 0.59030 0.94887 0.83559 0.94665 0.10743 -0.11112 0.27068 1.17433 0.81401 0.75978 0.33460 0.84997 0.89375 0.85000 -0.04315 -0.02392 0.10219 1.17427 0.81404 0.74466 0.55242 0.91464 0.92657 0.80663 0.12629 0.10587 0.21720 1.17430 0.81405 0.75200 0.51105 0.95060 0.89825 0.79831 0.09121 0.09636 0.23530 1.17436 0.81388 0.76932 0.31096 0.95707 0.80233 0.80598 0.01994 0.05782 0.13692 1.17437 0.81411 0.76335 0.32222 0.83955 0.92800 0.81259 -0.05876 -0.16286 0.16253 1.17435 0.81404 0.75224 0.55028 0.92364 0.92806 0.77768 0.08089 0.15177 0.23602 1.17432 0.81404 0.75121 0.52341 0.94118 0.89156 0.81031 0.15110 0.10447 0.20895 1.17431 0.81407 0.74984 0.52014 0.92688 0.89298 0.82952 0.14438 0.06602 0.22393 1.17436 0.81414 0.75220 0.52351 0.90859 0.90580 0.81414 -0.03716 0.17841 0.21555 1.17437 0.81414 0.75282 0.52078 0.93306 0.88771 0.80521 0.09114 0.06550 0.18617 1.17443 0.81417 0.75160 0.60465 0.84557 0.78361 0.95534 0.10446 0.03915 0.18319 1.17419 0.81429 0.72516 0.69743 0.91428 0.88063 0.93954 0.17940 0.13870 0.23718 0.45773 0.15144 0.51068 0.22540 0.51352 0.20236 0.51587 0.24295 0.51791 0.20730 0.51720 0.23815 0.51884 0.25132 0.51855 0.25171 0.51669 0.27320 0.51818 0.26452 0.50628 0.20852 0.50586 0.21021 0.47916 0.12486 0.51213 0.28097 0.51085 0.25735 0.50392 0.21661 -0.1236 -2.9587 0.1364 2.9644 -102.0313 -117.7740 -142.7040 11.4727 0.1154 -9.3948 18.8051 3.0624 -21.8675 11.4727 0.1154 -9.3948 -13.3956 -74.6701 40.7886 -8.2597 -52.2957 13.7583 29.3793 -24.3325 -13.2245 17.2317 -4851.5610 -2817.7521 -514.2777 389.3326 -250.5468 188.3420 -59.9415 -196.3849 80.5548 -1290.7109 -1212.2315 -613.5218 -85.5523 61.7000 59.6947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2257999999998 AuxInfo=1/0/N:21,20,18,19,16,17,15,12,11,14,10,8,13,9,7,6,3,4,5,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1s8;s6;s9;s8;s2s10;s7s11;s12s14;s10;s13;s16;s17s18;s2;s20;s6;s11;s12;s15;s16;s17;s18;s19;s20;s20;s7;s7;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.678773 0.000000 1.882891 5.124292 0.000000 1.619224 6.174060 2.819431 0.000000 1.629630 3.491051 2.843776 2.803162 0.000000 3.204996 2.611073 4.075219 4.645918 2.818153 0.000000 5.179802 8.215447 5.483399 5.294018 6.547330 5.716740 0.000000 2.885078 3.945914 3.722602 4.148127 3.237105 1.394166 4.322688 0.000000 1.858786 4.780171 2.805787 2.881994 2.882421 2.484089 3.729096 1.431184 0.000000 4.569661 2.377025 5.424052 5.968012 3.921017 1.411181 6.699793 2.533542 3.816009 0.000000 2.738247 6.159155 3.332864 3.128630 4.109373 3.793358 2.452263 2.517651 1.409590 5.037429 0.000000 4.156301 4.933851 4.782714 5.246174 4.668342 2.487588 3.745219 1.433180 2.397429 3.092786 2.815382 0.000000 5.229019 1.402403 5.905267 6.689914 4.212958 2.410124 8.010996 3.741617 4.880989 1.436492 6.199407 4.433637 0.000000 4.085027 6.826353 4.536100 4.513326 5.315691 4.321269 1.395871 2.927181 2.441366 5.331604 1.414100 2.471312 6.626456 0.000000 4.616310 6.259973 5.109485 5.393182 5.507176 3.769256 2.460905 2.484699 2.765610 4.483724 2.425967 1.398568 5.828211 1.428093 0.000000 5.586587 3.679631 6.563268 6.838408 5.107634 2.521777 6.772260 3.156504 4.516587 1.417615 5.519751 3.155561 2.447796 5.504322 4.438301 0.000000 6.611706 2.495078 7.306478 8.034000 5.534334 3.719655 9.144354 4.980410 6.202835 2.477311 7.481156 5.455495 1.408252 7.784804 6.847250 2.832475 0.000000 6.900988 4.214265 7.849194 8.162750 6.244879 3.791686 8.083700 4.557453 5.922532 2.460800 6.931156 4.478150 2.816328 6.856976 5.711236 1.414604 2.445151 0.000000 7.344602 3.763858 8.174539 8.694959 6.430895 4.259867 9.175173 5.310794 6.643827 2.853719 7.797447 5.471498 2.443350 7.883414 6.795215 2.452710 1.416338 1.410007 0.000000 5.753947 1.475249 6.065394 7.168105 4.382123 4.070849 9.644496 5.400636 6.134997 3.741478 7.521797 6.406093 2.477768 8.261094 7.728345 4.914590 2.934373 5.155116 4.346359 0.000000 5.465093 2.405326 5.510024 6.775541 4.099695 4.658483 9.850065 5.833182 6.247627 4.753405 7.588861 7.000168 3.730418 8.512437 8.208830 6.071490 4.424931 6.518347 5.827147 1.526494 0.000000 2.723456 2.162485 3.573183 4.226522 1.955435 1.034141 6.250033 2.077650 2.667794 2.060191 4.071855 3.381414 2.508219 4.871068 4.553752 3.357433 3.901240 4.494123 4.714221 3.504391 3.840989 0.000000 2.779206 6.859475 3.250862 2.634591 4.345060 4.650341 2.722034 3.487874 2.166488 5.962119 1.095379 3.910039 7.045412 2.190923 3.436058 6.522616 8.368104 7.936525 8.760702 8.143733 8.035803 4.748484 0.000000 5.045455 4.847877 5.616194 6.235793 5.311391 2.725159 4.609464 2.175906 3.395838 2.814933 3.905157 1.091928 4.107954 3.447357 2.149876 2.562906 4.916842 3.720234 4.755283 6.282957 7.075610 3.724542 4.999835 0.000000 5.711334 7.045752 6.119881 6.454963 6.576041 4.638907 2.700317 3.462412 3.861861 5.137400 3.423275 2.152782 6.480870 2.185654 1.096809 4.853381 7.361623 5.978310 7.141281 8.508510 9.084145 5.499840 4.353683 2.453279 0.000000 5.544904 4.553333 6.612323 6.644875 5.346215 2.803770 5.997211 2.948776 4.228098 2.180940 5.014965 2.620417 3.444711 4.817582 3.718917 1.092827 3.923327 2.168786 3.434142 5.872217 6.921411 3.755757 6.037240 2.085516 4.053020 0.000000 7.270411 2.777082 7.855746 8.701507 6.056729 4.586411 10.126445 5.903910 7.055333 3.469181 8.375299 6.460599 2.176840 8.754662 7.856246 3.926427 1.093979 3.435433 2.178233 2.629876 4.149907 4.588529 9.217826 5.941738 8.388605 5.016972 0.000000 7.725653 5.308499 8.731476 8.902521 7.171909 4.685746 8.368108 5.257913 6.607742 3.445855 7.482051 4.947558 3.911331 7.242732 6.029764 2.171493 3.439789 1.095152 2.177274 6.229584 7.607475 5.462505 8.506330 4.118088 6.131330 2.483694 4.342956 0.000000 8.424081 4.664005 9.245902 9.761996 7.461126 5.354302 10.177138 6.394071 7.734061 3.948611 8.872199 6.485757 3.433598 8.910786 7.777316 3.446613 2.177588 2.180309 1.094911 5.008712 6.529418 5.783562 9.843163 5.705605 8.046084 4.338515 2.503278 2.516386 0.000000 6.210562 2.115916 6.782111 7.510008 4.716113 4.501510 10.177879 5.878972 6.628404 4.011518 8.036277 6.893590 2.724625 8.785674 8.241049 5.021975 2.863239 5.094550 4.188475 1.109274 2.192546 3.967429 8.652551 6.748520 9.020762 5.996531 2.431695 6.116840 4.736393 0.000000 6.606781 2.118512 6.739975 8.089597 5.345649 4.663826 10.163860 5.963404 6.819021 4.153846 8.169448 6.802862 2.800756 8.790105 8.137060 5.200167 2.901588 5.248140 4.278620 1.109387 2.191946 4.255032 8.854053 6.535331 8.823611 6.218079 2.355111 6.287512 4.797544 1.803628 0.000000 6.108559 8.802472 6.387106 6.287585 7.407572 6.290184 1.015121 4.912267 4.542991 7.130564 3.371078 4.070319 8.476659 2.104388 2.678817 7.034665 9.521013 8.265233 9.425102 10.253836 10.558460 6.928849 3.732966 4.759489 2.487876 6.191376 10.530728 8.436860 10.378560 10.786878 10.705132 0.000000 5.238700 8.753194 5.473178 5.075857 6.730169 6.306149 1.015321 4.930369 4.077367 7.397846 2.679467 4.572571 8.668249 2.106822 3.383126 7.573991 9.862936 8.919691 9.974290 10.144044 10.218966 6.714420 2.521031 5.508018 3.711975 6.828412 10.818351 9.245587 10.998945 10.679306 10.722071 1.742701 0.000000 2.371804 5.545129 1.002140 2.952500 3.084528 4.836405 6.324019 4.627777 3.688281 6.148987 4.188697 5.754475 6.480571 5.450067 6.090873 7.355067 7.865508 8.602013 8.829417 6.294788 5.513219 4.185123 3.931956 6.577468 7.108130 7.463193 8.319446 9.521197 9.883289 6.986317 7.011001 7.256845 6.208060 0.000000 6.459035 3.379005 6.454401 7.686678 5.059113 5.739150 10.945630 6.933775 7.332623 5.741854 8.668447 8.093987 4.604487 9.612720 9.311797 7.005747 5.070282 7.317237 6.479378 2.170052 1.105188 4.926657 9.079104 8.136152 10.179273 7.902039 4.582037 8.390186 7.054095 2.530182 2.550872 11.660454 11.297348 6.350794 0.000000 5.314288 2.671263 5.000954 6.692524 4.191313 4.658464 9.501116 5.687997 6.043439 4.912307 7.308042 6.797900 4.029740 8.204181 7.932321 6.275785 4.851692 6.829220 6.229769 2.176255 1.103258 3.874361 7.739429 6.902204 8.788671 7.073663 4.664192 7.922392 6.981891 3.108104 2.525899 10.201107 9.856363 5.009996 1.793209 0.000000 4.756657 2.635865 4.999108 5.928787 3.298252 4.445841 9.458594 5.545094 5.770207 4.753911 7.101195 6.835983 3.949620 8.142250 7.983988 6.094641 4.815845 6.687581 6.153596 2.172424 1.103185 3.502769 7.450870 7.055701 8.932729 6.841213 4.702102 7.764010 6.932242 2.544193 3.104596 10.229806 9.752091 4.921158 1.796414 1.787748 0.000000 0.3755666 0.1959097 0.1381665 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= 244 244 244 244 244 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 11382 LenP2D= 35368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.76D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1349.35574291209 -1349.58843108799 -0.232688175904 -1349.82622803169 -0.237796943696 -1348.16764045724 1.658587574444 -1349.83293288769 -1.665292430441 -1349.98549423976 -0.152561352075 -1350.01048792347 -0.024993683713 -1350.01537147785 -0.004883554380 -1350.01585796762 -0.000486489761 -1350.01590518879 -0.000047221176 -1350.01590817196 -0.000002983169 -1350.01592418817 -0.000016016207 -1350.01592792150 -0.000003733336 -1350.01592602166 0.000001899848 -1350.01592853748 -0.000002515825 -1350.01592855198 -0.000000014497 -1350.01592855441 -0.000000002435 -1350.01592855453 -0.000000000123 -1350.01592855451 0.000000000029 -1350.01592855456 -0.000000000058 -1350.01592855 20 1.346492051923e+03 -6.926118319758e+03 2.351008418369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86122838e-02 -1.16404720e+00 5.36621104e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014477708 -0.048601986 -0.079983364 -0.006360178 0.003622222 -0.002439684 -0.005396946 -0.010278997 -0.065894061 -0.133998652 0.069456171 0.122995571 0.166642396 0.036776587 0.031505891 0.024449743 0.001799943 -0.005480235 0.011782006 0.004443697 0.011988904 0.021097460 0.000939286 0.005072769 -0.023050701 -0.065367496 -0.013340927 -0.008151992 0.011577883 -0.002331370 -0.004152677 0.011492032 0.001239475 0.013204685 0.006794427 0.003054086 -0.011163753 -0.007485380 -0.000119029 -0.013817757 -0.015379547 -0.010517795 -0.016419057 0.000291962 -0.001760869 -0.005553302 -0.006168747 0.003495308 0.004120533 0.000453379 0.000433206 -0.003273951 -0.010124500 0.004896325 0.012463239 -0.004671897 0.001285924 0.000412782 0.003331543 -0.010593594 -0.006693682 0.009526337 0.003700471 -0.010368853 -0.017853728 -0.001126776 -0.000375968 0.001081174 -0.000247277 0.000831895 0.000761390 0.000818259 -0.000062135 -0.002455955 -0.001450155 -0.001855707 -0.000188766 0.002176408 0.004193145 0.002038821 -0.002638506 0.000100922 -0.003612343 0.002113530 0.003382461 -0.002324159 0.000678101 0.001543556 -0.000495632 0.002733149 0.005759792 0.006074493 0.002486888 -0.001001817 -0.012412754 -0.003268473 -0.007911813 0.009073794 -0.002208364 -0.006862518 0.023003345 0.005318621 0.005287741 0.005930602 0.001496134 0.001204606 -0.000341002 -0.004723089 0.004472204 -0.000706201 0.000634547 0.166642396 0.028759334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1350.10780749658 -1350.10789457598 -0.000087079392 -1350.10787110115 0.000023474826 -1350.10789653272 -0.000025431567 -1350.10793439079 -0.000037858071 -1350.10793481714 -0.000000426349 -1350.10792768738 0.000007129760 -1350.10793774212 -0.000010054745 -1350.10793873340 -0.000000991281 -1350.10793874553 -0.000000012130 -1350.10793874626 -0.000000000729 -1350.10793874653 -0.000000000266 -1350.10793874660 -0.000000000074 -1350.10793874652 0.000000000078 -1350.10793875 14 1.344507322909e+03 -6.798907900023e+03 2.289139370479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.312466 -18.791744 -18.789891 -18.779573 -18.778046 -14.026760 -14.018153 -9.974283 -9.965423 -9.962921 -9.961960 -9.957332 -9.951062 -9.924927 -9.922931 -9.920622 -9.905988 -9.904528 -9.902470 -9.901252 -9.889335 -7.902949 -5.922697 -5.921320 -5.920220 -0.994041 -0.969682 -0.905040 -0.894588 -0.875393 -0.852501 -0.789143 -0.765173 -0.719549 -0.708234 -0.690449 -0.669554 -0.654693 -0.636143 -0.586688 -0.582351 -0.564099 -0.541987 -0.531917 -0.501167 -0.498464 -0.489993 -0.476031 -0.468621 -0.458652 -0.436801 -0.429372 -0.423644 -0.414112 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15.954710 15.955923 15.956061 15.956290 18.408042 17.470507 17.476562 17.477348 2.575318 2.502810 2.758334 2.800830 1.953623 1.847483 1.657712 1.602138 1.852644 1.573236 1.691707 1.734958 1.914612 2.133915 1.527402 1.552653 1.797232 1.568562 1.528616 1.371528 1.498694 1.523873 1.660139 1.912598 1.767301 1.733533 1.065741 1.850577 1.520282 1.647358 1.410360 1.484655 1.539466 1.477309 1.247688 2.165693 1.381407 1.265073 1.201899 1.458476 1.352496 1.301210 1.254996 1.353948 2.009599 2.058457 1.616242 2.187304 1.660090 1.786054 2.313965 1.577649 2.446399 1.372956 1.632397 1.699737 3.267757 2.305058 1.582640 2.321000 1.662773 2.071839 2.464495 2.920278 1.450357 1.968331 1.486851 1.373870 1.692683 1.184818 1.338190 1.547086 1.711362 1.346263 1.306762 1.438064 1.469160 1.562367 1.365558 1.356565 1.322831 1.728175 1.475407 1.470442 1.192188 1.815247 1.580463 1.457865 1.345824 1.682995 1.301561 1.355197 1.464954 1.331269 1.318919 1.712002 1.389664 1.274645 1.265947 1.250664 1.459735 1.561736 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57.383111 57.395913 57.397673 57.397104 57.399778 57.383310 57.382237 80.071232 80.069784 105.860859 105.855119 105.851602 105.841781 495.355487 1.344507322909D+03 PT8944.700S Fri Dec 1 17:50:38 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 35 36 37 S O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.128576 -0.284694 -0.609351 -0.533160 -0.591928 -0.517521 -0.627127 0.472472 -0.308798 0.288433 -0.382585 -0.321435 0.151425 0.404929 -0.388989 -0.370559 -0.342062 -0.249538 -0.230884 -0.256173 -0.700799 0.390838 0.263924 0.284117 0.241180 0.274791 0.244654 0.229837 0.229738 0.210110 0.217299 0.285201 0.283928 0.395980 0.206894 0.231804 0.279474 0.00000 -14.02676 -14.01815 -9.97428 -9.96542 -9.96292 -9.96196 -9.95733 -9.95106 -9.92493 -9.92293 -9.92062 -9.90599 -9.90453 -9.90247 -9.90125 -9.88933 -7.90295 -5.92270 -5.92132 -5.92022 -0.99404 -0.96968 -0.90504 -0.89459 -0.87539 -0.85250 -0.78914 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63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74108 1.22731 0.97847 1.00447 1.15861 0.57097 1.79621 1.79802 1.79540 0.20799 0.20926 0.20995 0.70191 0.70891 0.66815 0.27642 0.51938 0.46867 1.13231 0.85939 0.94046 0.91049 1.13735 1.01189 1.28712 0.34151 0.21712 0.45933 1.13267 0.85918 0.96608 0.96014 1.32310 1.03088 0.97619 0.57895 0.32361 0.41344 1.13288 0.85887 0.98313 1.01447 0.98406 1.18829 1.08407 0.37021 0.47590 0.41503 1.13285 0.85889 0.97929 1.01458 0.85537 1.22839 1.18174 0.29203 0.50786 0.47928 1.15902 0.83121 0.81085 0.77124 0.94736 1.02567 1.17055 0.08801 0.23210 0.45942 1.15901 0.83144 0.80875 0.75489 0.94788 0.99101 1.22084 0.19631 0.24234 0.55318 1.17432 0.81405 0.76034 0.31136 0.84456 0.91458 0.82743 -0.07717 -0.24624 0.14623 1.17436 0.81382 0.73595 0.68337 0.94130 0.74566 0.90435 0.09843 -0.06578 0.27047 1.17432 0.81405 0.75936 0.33838 0.84006 0.91136 0.83997 -0.07067 -0.05532 0.16599 1.17427 0.81408 0.74348 0.55933 0.91377 0.91596 0.81615 0.17605 0.10015 0.21901 1.17433 0.81407 0.75138 0.52881 0.94083 0.89497 0.79545 0.10580 0.09336 0.23627 1.17439 0.81389 0.76935 0.32764 0.95532 0.76600 0.82601 -0.00692 0.00547 0.18799 1.17438 0.81414 0.76489 0.30285 0.84374 0.92032 0.80856 -0.08647 -0.26138 0.15975 1.17434 0.81410 0.74783 0.55700 0.91091 0.91604 0.79799 0.13415 0.14609 0.24624 1.17433 0.81409 0.74910 0.52727 0.94084 0.89144 0.79963 0.13283 0.08431 0.23454 1.17431 0.81413 0.74722 0.52272 0.91637 0.91027 0.81313 0.11888 0.05192 0.26138 1.17439 0.81416 0.75152 0.53355 0.90528 0.91740 0.78982 -0.03393 0.15986 0.23923 1.17439 0.81416 0.75091 0.53758 0.93224 0.89195 0.78574 0.09227 0.04508 0.22937 1.17443 0.81420 0.74867 0.60818 0.77779 0.83466 0.96403 0.09307 0.05378 0.16900 1.17421 0.81433 0.72516 0.69403 0.92214 0.86258 0.93603 0.19425 0.12731 0.23370 0.46790 0.14382 0.50731 0.21919 0.51380 0.21599 0.51438 0.26049 0.51649 0.22635 0.51607 0.24113 0.51613 0.25996 0.51586 0.25902 0.51403 0.27279 0.51508 0.27891 0.49489 0.19436 0.49408 0.19092 0.47662 0.15091 0.50765 0.28835 0.50847 0.26078 0.50651 0.24474 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.958821 -0.296986 -0.564240 -0.506908 -0.530293 -0.495429 -0.705653 0.530552 -0.301935 0.282493 -0.432246 -0.335261 0.180849 0.559218 -0.444713 -0.348394 -0.330343 -0.251287 -0.253692 -0.237809 -0.683757 0.388284 0.273501 0.270208 0.225130 0.257159 0.242800 0.223910 0.225112 0.213184 0.206010 0.310742 0.315002 0.372463 0.204003 0.230755 0.248751 0.00000 -9.37105271e-02 -1.24466252e+00 -8.55357168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2382 -3.1636 -2.1741 3.8460 -95.7604 -117.3300 -141.6275 19.8424 6.2005 -6.7577 22.4789 0.9093 -23.3882 19.8424 6.2005 -6.7577 -20.1354 -74.2741 8.1717 7.6077 -69.7206 -34.9138 29.8022 -25.8303 -34.6774 -5.8700 -5030.6655 -2921.6969 -511.8376 502.6921 26.1907 143.4968 -67.6632 -164.9442 65.0963 -1401.0976 -1259.1426 -639.9899 0.5698 96.7972 53.8062 0 -1350.1079387 5.925E-9 2.643E-5 16.712505,0.6760454,-17.3885504,14.7523039,4.6099023,-5.0242082 C01 [X(C14H16N2O4S1)] -0.0937105 -1.2446625 -0.8553572 @ 0.000123551 -0.000013400 0.000051826 -0.000036982 0.000025153 -0.000002606 0.000056626 0.000016062 -0.000077178 -0.000055332 0.000018559 0.000033802 -0.000056825 -0.000006067 -0.000026001 0.000007675 0.000052391 -0.000025879 0.000009818 0.000004949 -0.000028487 -0.000039358 0.000026373 0.000005762 -0.000028156 -0.000055870 0.000011175 0.000073742 0.000024024 -0.000007967 -0.000017581 0.000014124 0.000008106 0.000006216 -0.000012212 -0.000027570 -0.000059805 -0.000032260 0.000010773 0.000001299 0.000000642 0.000026635 0.000004042 -0.000005704 0.000001108 0.000023371 -0.000052302 0.000030165 0.000029752 -0.000032893 0.000017080 -0.000053950 -0.000005882 -0.000000548 0.000019382 0.000041842 -0.000008772 0.000031653 0.000003912 -0.000000224 -0.000002592 -0.000016411 -0.000011321 -0.000009072 -0.000022263 -0.000004991 0.000002355 -0.000000602 -0.000004152 0.000007936 0.000002818 0.000005172 -0.000003782 0.000001305 -0.000001910 -0.000016062 0.000015199 -0.000007473 0.000000159 -0.000000964 -0.000004079 0.000008253 0.000000023 0.000001928 0.000000000 -0.000004118 0.000000545 -0.000004237 0.000006626 0.000000008 -0.000001445 0.000000378 -0.000000740 0.000001443 0.000000139 0.000000218 0.000001164 -0.000001714 0.000012461 -0.000028279 -0.000002441 0.000010392 0.000001038 0.000006282 0.000004461 0.000004204 0.000002776 0.000001377 -0.000000221 0.000001525 0.000006904 292.2257999999998 AuxInfo=1/0/N:21,20,18,19,16,17,15,12,11,14,10,8,13,9,7,6,3,4,5,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1s8;s6;s9;s8;s2s10;s7s11;s12s14;s10;s13;s16;s17s18;s2;s20;s6;s11;s12;s15;s16;s17;s18;s19;s20;s20;s7;s7;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000224976 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H16N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2257999999998 0 1 AuxInfo=1/0/N:21,20,18,19,16,17,15,12,11,14,10,8,13,9,7,6,3,4,5,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1s8;s6;s9;s8;s2s10;s7s11;s12s14;s10;s13;s16;s17s18;s2;s20;s6;s11;s12;s15;s16;s17;s18;s19;s20;s20;s7;s7;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24935.inp" -scrdir="/scratch/" chk=000224976-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224976 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000037 0.055314 0.014419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.787323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1815.1532414975 250 580 250 81 81 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2257999999998 AuxInfo=1/0/N:21,20,18,19,16,17,15,12,11,14,10,8,13,9,7,6,3,4,5,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1s8;s6;s9;s8;s2s10;s7s11;s12s14;s10;s13;s16;s17s18;s2;s20;s6;s11;s12;s15;s16;s17;s18;s19;s20;s20;s7;s7;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.678773 0.000000 1.882891 5.124293 0.000000 1.619224 6.174060 2.819431 0.000000 1.629631 3.491051 2.843777 2.803163 0.000000 3.204996 2.611073 4.075220 4.645919 2.818154 0.000000 5.179801 8.215447 5.483399 5.294018 6.547330 5.716740 0.000000 2.885077 3.945914 3.722602 4.148127 3.237105 1.394166 4.322687 0.000000 1.858785 4.780172 2.805788 2.881994 2.882422 2.484089 3.729096 1.431183 0.000000 4.569662 2.377026 5.424053 5.968013 3.921017 1.411181 6.699793 2.533543 3.816009 0.000000 2.738247 6.159156 3.332865 3.128630 4.109374 3.793358 2.452263 2.517652 1.409591 5.037430 0.000000 4.156300 4.933852 4.782715 5.246174 4.668342 2.487589 3.745218 1.433180 2.397428 3.092787 2.815382 0.000000 5.229019 1.402403 5.905267 6.689914 4.212958 2.410123 8.010995 3.741616 4.880988 1.436492 6.199407 4.433637 0.000000 4.085026 6.826354 4.536100 4.513326 5.315691 4.321269 1.395871 2.927181 2.441366 5.331604 1.414100 2.471312 6.626456 0.000000 4.616309 6.259973 5.109486 5.393182 5.507176 3.769256 2.460905 2.484699 2.765610 4.483725 2.425967 1.398567 5.828211 1.428093 0.000000 5.586587 3.679631 6.563269 6.838408 5.107634 2.521776 6.772260 3.156504 4.516587 1.417614 5.519751 3.155562 2.447795 5.504322 4.438301 0.000000 6.611707 2.495078 7.306479 8.034000 5.534334 3.719655 9.144353 4.980410 6.202835 2.477311 7.481157 5.455495 1.408252 7.784803 6.847249 2.832475 0.000000 6.900988 4.214265 7.849195 8.162751 6.244880 3.791686 8.083699 4.557453 5.922532 2.460800 6.931156 4.478150 2.816328 6.856976 5.711236 1.414604 2.445151 0.000000 7.344602 3.763858 8.174540 8.694960 6.430896 4.259867 9.175173 5.310794 6.643827 2.853719 7.797448 5.471498 2.443351 7.883414 6.795215 2.452710 1.416338 1.410008 0.000000 5.753947 1.475249 6.065395 7.168105 4.382123 4.070849 9.644497 5.400637 6.134997 3.741479 7.521798 6.406094 2.477769 8.261094 7.728345 4.914590 2.934373 5.155116 4.346359 0.000000 5.465093 2.405326 5.510025 6.775542 4.099695 4.658482 9.850065 5.833182 6.247627 4.753405 7.588861 7.000168 3.730417 8.512436 8.208830 6.071490 4.424931 6.518347 5.827146 1.526493 0.000000 2.723456 2.162485 3.573184 4.226522 1.955435 1.034140 6.250033 2.077650 2.667793 2.060192 4.071855 3.381414 2.508219 4.871067 4.553752 3.357432 3.901241 4.494123 4.714221 3.504392 3.840990 0.000000 2.779205 6.859475 3.250863 2.634591 4.345060 4.650341 2.722033 3.487874 2.166488 5.962119 1.095378 3.910039 7.045411 2.190923 3.436057 6.522616 8.368104 7.936525 8.760702 8.143733 8.035803 4.748484 0.000000 5.045454 4.847877 5.616194 6.235792 5.311391 2.725159 4.609463 2.175905 3.395838 2.814933 3.905157 1.091928 4.107954 3.447356 2.149875 2.562906 4.916842 3.720234 4.755283 6.282957 7.075610 3.724541 4.999834 0.000000 5.711334 7.045753 6.119882 6.454963 6.576041 4.638907 2.700316 3.462412 3.861861 5.137400 3.423274 2.152781 6.480870 2.185654 1.096808 4.853382 7.361624 5.978310 7.141281 8.508511 9.084145 5.499840 4.353682 2.453279 0.000000 5.544904 4.553334 6.612323 6.644875 5.346216 2.803770 5.997210 2.948776 4.228098 2.180940 5.014965 2.620417 3.444711 4.817582 3.718916 1.092828 3.923328 2.168786 3.434143 5.872218 6.921411 3.755757 6.037240 2.085516 4.053020 0.000000 7.270410 2.777081 7.855746 8.701507 6.056728 4.586410 10.126444 5.903910 7.055333 3.469181 8.375299 6.460600 2.176840 8.754662 7.856245 3.926427 1.093979 3.435433 2.178233 2.629876 4.149907 4.588529 9.217825 5.941738 8.388605 5.016972 0.000000 7.725653 5.308499 8.731476 8.902521 7.171909 4.685746 8.368108 5.257913 6.607742 3.445854 7.482051 4.947558 3.911332 7.242732 6.029764 2.171493 3.439789 1.095152 2.177274 6.229585 7.607475 5.462505 8.506329 4.118088 6.131330 2.483694 4.342956 0.000000 8.424081 4.664004 9.245902 9.761996 7.461126 5.354301 10.177138 6.394071 7.734061 3.948610 8.872199 6.485757 3.433598 8.910785 7.777316 3.446612 2.177588 2.180309 1.094910 5.008712 6.529417 5.783561 9.843162 5.705605 8.046084 4.338515 2.503277 2.516387 0.000000 6.210561 2.115915 6.782111 7.510008 4.716113 4.501509 10.177878 5.878971 6.628404 4.011518 8.036276 6.893590 2.724625 8.785673 8.241049 5.021974 2.863239 5.094550 4.188475 1.109274 2.192545 3.967429 8.652550 6.748519 9.020762 5.996531 2.431694 6.116840 4.736393 0.000000 6.606781 2.118512 6.739975 8.089598 5.345649 4.663825 10.163860 5.963403 6.819021 4.153846 8.169449 6.802862 2.800756 8.790105 8.137059 5.200166 2.901587 5.248140 4.278619 1.109387 2.191946 4.255032 8.854053 6.535331 8.823611 6.218079 2.355111 6.287512 4.797544 1.803628 0.000000 6.108560 8.802473 6.387106 6.287585 7.407573 6.290184 1.015122 4.912267 4.542991 7.130565 3.371079 4.070319 8.476659 2.104388 2.678817 7.034665 9.521013 8.265233 9.425103 10.253837 10.558461 6.928849 3.732966 4.759489 2.487876 6.191376 10.530728 8.436859 10.378560 10.786878 10.705132 0.000000 5.238700 8.753195 5.473179 5.075857 6.730169 6.306150 1.015321 4.930369 4.077367 7.397847 2.679467 4.572570 8.668248 2.106823 3.383127 7.573991 9.862936 8.919691 9.974290 10.144044 10.218966 6.714420 2.521031 5.508018 3.711974 6.828412 10.818351 9.245586 10.998945 10.679306 10.722071 1.742701 0.000000 2.371805 5.545130 1.002140 2.952500 3.084529 4.836405 6.324019 4.627778 3.688281 6.148988 4.188697 5.754476 6.480572 5.450068 6.090874 7.355068 7.865509 8.602013 8.829418 6.294789 5.513220 4.185124 3.931956 6.577468 7.108130 7.463194 8.319446 9.521197 9.883289 6.986318 7.011002 7.256845 6.208060 0.000000 6.459035 3.379005 6.454401 7.686679 5.059113 5.739149 10.945630 6.933775 7.332623 5.741854 8.668447 8.093987 4.604488 9.612720 9.311797 7.005746 5.070282 7.317237 6.479378 2.170051 1.105188 4.926658 9.079104 8.136152 10.179273 7.902040 4.582036 8.390187 7.054095 2.530182 2.550873 11.660455 11.297348 6.350794 0.000000 5.314288 2.671263 5.000954 6.692524 4.191313 4.658464 9.501116 5.687997 6.043439 4.912308 7.308042 6.797901 4.029740 8.204180 7.932321 6.275785 4.851693 6.829220 6.229770 2.176255 1.103258 3.874361 7.739429 6.902204 8.788671 7.073664 4.664192 7.922393 6.981891 3.108103 2.525899 10.201108 9.856363 5.009996 1.793208 0.000000 4.756657 2.635864 4.999109 5.928788 3.298252 4.445841 9.458594 5.545094 5.770208 4.753911 7.101196 6.835984 3.949620 8.142250 7.983988 6.094640 4.815846 6.687582 6.153596 2.172423 1.103185 3.502770 7.450870 7.055701 8.932729 6.841214 4.702102 7.764010 6.932241 2.544193 3.104596 10.229806 9.752092 4.921159 1.796413 1.787747 0.000000 C14H16N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2257999999998 AuxInfo=1/0/N:21,20,18,19,16,17,15,12,11,14,10,8,13,9,7,6,3,4,5,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1s8;s6;s9;s8;s2s10;s7s11;s12s14;s10;s13;s16;s17s18;s2;s20;s6;s11;s12;s15;s16;s17;s18;s19;s20;s20;s7;s7;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3755666 0.1959097 0.1381665 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= 13203 NPrTT= 66918 LenC2= 11382 LenP2D= 35368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.76D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1349.38483785380 -1349.58823011300 -0.203392259194 -1349.33811279501 0.250117317984 -1348.74759879871 0.590513996300 -1348.74756758318 0.000031215528 -1349.08036750266 -0.332799919476 -1344.35195848254 4.728409020123 -1348.99408295023 -4.642124467695 -1349.99434204205 -1.000259091815 -1349.85544562830 0.138896413747 -1350.06572103325 -0.210275404950 -1350.09659690933 -0.030875876076 -1350.10552414744 -0.008927238116 -1350.10779119932 -0.002267051874 -1350.10791559048 -0.000124391166 -1350.10795943696 -0.000043846479 -1350.10796275245 -0.000003315485 -1350.10796407311 -0.000001320660 -1350.10796576750 -0.000001694392 -1350.10796653849 -0.000000770994 -1350.10796661035 -0.000000071861 -1350.10796662334 -0.000000012990 -1350.10796662625 -0.000000002907 -1350.10796662669 -0.000000000444 -1350.10796662680 -0.000000000104 -1350.10796662682 -0.000000000027 -1350.10796663 26 1.344507116468e+03 -6.798907355416e+03 2.289139030824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128552. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.38D+03 1.97D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 4.65D+02 3.86D+00. 111 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.23D+00 1.73D-01. 111 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.10D-03 3.48D-03. 90 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.41D-07 3.29D-05. 13 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.99D-11 6.85D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 6.73D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 550 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.315 -19.155 264.690 6.939 -0.410 117.624 734.907 -79.470 554.920 9.708 9.100 245.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3457.200S Fri Dec 1 18:05:13 2017 -88.31247 -18.79175 -18.78990 -18.77958 -18.77805 -14.02676 -14.01815 -9.97429 -9.96543 -9.96293 -9.96197 -9.95733 -9.95106 -9.92493 -9.92294 -9.92063 -9.90599 -9.90453 -9.90247 -9.90125 -9.88934 -7.90295 -5.92270 -5.92132 -5.92022 -0.99404 -0.96968 -0.90504 -0.89459 -0.87539 -0.85250 -0.78914 -0.76518 -0.71955 -0.70824 -0.69045 -0.66955 -0.65469 -0.63614 -0.58669 -0.58235 -0.56410 -0.54199 -0.53192 -0.50117 -0.49847 -0.48999 -0.47603 -0.46862 -0.45865 -0.43680 -0.42937 -0.42365 -0.41411 -0.40912 -0.40576 -0.39250 -0.38807 -0.37486 -0.37109 -0.36110 -0.35644 -0.35326 -0.34581 -0.33679 -0.32776 -0.32699 -0.31315 -0.30978 -0.28314 -0.27657 -0.27346 -0.26949 -0.26559 -0.25746 -0.25379 -0.24478 -0.24008 -0.21476 -0.19529 -0.15819 -0.11527 -0.07695 -0.04551 -0.03275 -0.02637 -0.00940 0.00163 0.01583 0.04705 0.05138 0.05723 0.08615 0.09003 0.09296 0.09416 0.10876 0.11203 0.11806 0.12695 0.14224 0.14324 0.14850 0.15522 0.16266 0.16886 0.17289 0.17594 0.17772 0.18672 0.19439 0.20082 0.21207 0.22263 0.22755 0.24147 0.25143 0.25551 0.26437 0.26959 0.27133 0.27325 0.27598 0.28849 0.29611 0.30276 0.31127 0.31723 0.32429 0.33616 0.33805 0.35031 0.35376 0.35653 0.36103 0.36269 0.36927 0.37917 0.38108 0.38920 0.39127 0.40112 0.40865 0.41294 0.41395 0.41809 0.42369 0.42875 0.43898 0.44401 0.45308 0.45929 0.46691 0.47871 0.48811 0.50429 0.52010 0.52632 0.53011 0.54194 0.55456 0.58295 0.59250 0.59884 0.60469 0.61436 0.61718 0.62262 0.63432 0.64336 0.64848 0.65883 0.66588 0.67081 0.70724 0.71802 0.73362 0.74360 0.78118 0.78789 0.80584 0.82173 0.82836 0.83759 0.84695 0.85140 0.85987 0.89372 0.90036 0.90488 0.91444 0.92955 0.94542 0.95348 0.95737 0.98379 0.99368 0.99769 1.00602 1.01623 1.03486 1.06125 1.06982 1.07143 1.08220 1.09825 1.13879 1.14965 1.15632 1.17852 1.21276 1.23003 1.25282 1.28041 1.30824 1.31966 1.32887 1.34320 1.42750 1.44295 1.47058 1.48563 1.55724 1.61070 1.79727 5.02668 5.06443 5.10337 7.34142 22.26566 22.31592 22.50080 22.53281 22.54937 22.57150 22.58671 22.62993 22.66009 22.66940 22.67710 22.69125 22.77093 22.78120 31.48220 31.55354 41.36463 41.41837 41.46309 41.56600 191.57750 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.958816 -0.296972 -0.564224 -0.506911 -0.530282 -0.495457 -0.705648 0.530480 -0.301926 0.282492 -0.432195 -0.335375 0.180844 0.559196 -0.444659 -0.348335 -0.330407 -0.251285 -0.253700 -0.237734 -0.683817 0.388328 0.273503 0.270239 0.225120 0.257156 0.242807 0.223910 0.225121 0.213175 0.205993 0.310743 0.315002 0.372463 0.204010 0.230767 0.248763 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 O O O N N C C C C C C C C C C C C C C 0.958816 -0.296972 -0.191761 -0.506911 -0.530282 -0.107130 -0.079903 0.530480 -0.301926 0.282492 -0.158692 -0.065136 0.180844 0.559196 -0.219539 -0.091179 -0.087601 -0.027375 -0.028579 0.181434 -0.000277 0.00000 -1.03858549e-01 -1.20738553e+00 -9.06112925e-01 3.49314781e+02 -1.91553723e+01 2.64689588e+02 6.93919471e+00 -4.10237551e-01 1.17624265e+02 -6.6802 -3.6330 -0.0018 0.0014 0.0015 5.7281 15.3437 22.7838 44.7470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2348 22.7668 44.7318 51.6657 67.8284 102.4691 105.9940 106.2029 135.3882 158.2164 170.4595 180.3439 214.6190 221.1200 227.2747 245.3665 261.7407 284.9762 299.9764 303.7158 320.2434 323.1264 334.9180 354.0860 360.7652 411.3779 440.6266 447.2848 452.1973 467.0713 520.1835 530.4696 554.7251 574.6886 590.9279 637.8184 665.9048 699.3009 710.9197 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