Gaussian 09 GINC-KIMIK2023 CBGUSER 000206581 EM64L-G09RevD.01 14-Nov-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 290.2297999999998 0 1 AuxInfo=1/0/N:21,19,20,14,15,17,12,8,7,13,16,10,11,9,18,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,21.3/rA:36S3OO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1;s2s7;s2;s1;s9;s9;s11;s10;s10;s4s13;s12s16;s5s6s11;s14;s15;s19s20;s7;s7;s8;s8;s12;s13;s14;s15;s17;s19;s20;s21;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26425.inp" -scrdir="/scratch/" chk=000206581.chk nprocshared=4 mem=7GB #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 000206581 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 19 19 20 20 21 3 7 10 8 9 16 36 18 18 34 35 8 22 23 24 25 11 12 14 15 13 18 17 26 16 27 19 28 20 29 17 30 21 31 21 32 33 1.5 1.837 1.7877 1.4608 1.3874 1.3756 0.9891 1.2238 1.3925 1.0229 1.0147 1.5154 1.1022 1.1108 1.1075 1.1062 1.3992 1.4136 1.3931 1.395 1.4035 1.5014 1.3852 1.0903 1.3971 1.0886 1.4 1.0954 1.3988 1.0895 1.4114 1.0895 1.3984 1.0889 1.4004 1.0885 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 8 16 18 18 34 1 1 1 8 8 22 2 2 2 7 7 24 2 2 11 1 1 14 9 9 13 9 9 17 11 11 16 10 10 19 10 10 20 4 4 13 12 12 16 5 5 6 14 14 21 15 15 21 19 19 20 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 10 10 9 36 34 35 35 8 22 23 22 23 23 7 24 25 24 25 25 11 12 12 14 15 15 13 18 18 17 26 26 16 27 27 19 28 28 20 29 29 13 17 17 16 30 30 6 11 11 21 31 31 21 32 32 20 33 33 104.7092 105.7269 97.3711 118.1729 111.9612 119.1277 117.2582 111.8291 107.1936 111.8088 109.9588 111.6633 111.1592 105.1091 107.2161 111.3865 102.4932 112.6402 112.8601 109.7771 125.1681 113.1993 121.4218 119.9345 118.7074 121.219 119.1537 122.9486 117.897 119.6991 118.8856 121.4135 118.8823 119.8556 121.2619 119.4163 120.0497 120.5336 119.2496 121.1063 119.6436 122.9139 114.7895 122.2964 118.5392 122.0034 119.4566 121.5341 123.1731 115.1541 119.8875 119.9504 120.1621 120.0176 120.0142 119.968 120.2084 119.949 119.8425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 10 10 10 3 3 7 7 9 9 9 8 8 36 36 34 34 35 35 1 1 1 22 22 22 23 23 23 2 2 12 12 2 2 11 11 1 1 15 15 1 1 14 14 9 9 18 18 9 9 13 13 9 9 26 26 11 11 27 27 10 10 28 28 10 10 29 29 4 4 13 13 14 14 31 31 15 15 32 32 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 7 7 7 7 7 7 10 10 10 10 8 8 8 9 9 16 16 18 18 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 21 21 21 21 8 22 23 8 22 23 14 15 14 15 7 24 25 11 12 13 17 5 11 5 11 2 24 25 2 24 25 2 24 25 13 18 13 18 17 26 17 26 19 28 19 28 20 29 20 29 16 27 16 27 5 6 5 6 16 30 16 30 4 17 4 17 21 31 21 31 21 32 21 32 12 30 12 30 20 33 20 33 19 33 19 33 -105.3035 132.0111 15.6512 146.2432 23.5578 -92.8021 -0.0263 175.7398 107.5764 -76.6575 118.5777 -5.0745 -122.3951 -53.2282 132.009 0.3748 -179.7688 -154.9216 29.23 -14.9312 169.2205 14.3189 137.1984 -97.7927 137.0945 -100.0259 24.983 -105.8738 17.0058 142.0147 -175.1659 5.1525 -0.8081 179.5104 175.1903 -4.3343 0.2066 -179.318 176.0942 -3.6667 0.4366 -179.3242 -176.1614 3.5929 -0.4518 179.3025 0.6259 -179.5439 -179.6764 0.1538 83.4941 -100.7336 -96.1912 79.5811 0.5533 -179.7498 -179.9345 -0.2375 179.9854 0.1396 0.1577 -179.6881 -0.1457 179.9224 179.614 -0.3179 0.1768 -179.9676 -179.5811 0.2745 179.4061 -0.2987 -0.7365 179.5587 -0.1218 -179.9946 179.81 -0.0629 0.1059 179.9789 -179.7498 0.1232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11005 LenP2D= 34690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.71D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00393 0.00517 0.00561 0.00710 0.01556 0.01664 0.01690 0.01900 0.01984 0.02010 0.02019 0.02058 0.02091 0.02096 0.02097 0.02099 0.02102 0.02113 0.02126 0.02134 0.02149 0.02163 0.02213 0.02252 0.02431 0.04148 0.04833 0.05048 0.05743 0.06203 0.08067 0.08974 0.09521 0.11331 0.12128 0.14185 0.14348 0.14481 0.15711 0.15869 0.15979 0.15997 0.16000 0.16001 0.16014 0.16081 0.16177 0.17085 0.19024 0.20900 0.21633 0.22004 0.22028 0.22702 0.23273 0.23705 0.24104 0.24436 0.24731 0.25081 0.25336 0.25779 0.26249 0.29217 0.31924 0.32471 0.32796 0.32963 0.33429 0.33514 0.34200 0.34860 0.34870 0.34875 0.34896 0.34950 0.35002 0.35017 0.37725 0.38730 0.40699 0.41727 0.41839 0.41931 0.43933 0.44240 0.45075 0.45460 0.45678 0.45696 0.46399 0.46519 0.46918 0.47557 0.48939 0.49654 0.50049 0.51258 0.52808 0.91853 1.62700 RFO step: Lambda=-8.60639651D-08. 1 2 3 0.00231793 0.00000311 0.00000000 0.00000120 0.00000009 0.00000009 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 3.17073 3.69332 3.60673 2.76659 2.67654 2.65909 1.86939 2.41752 2.58911 1.94456 1.92866 2.87152 2.08230 2.08222 2.09898 2.09804 2.69284 2.67835 2.65177 2.65972 2.67615 2.87545 2.66073 2.06662 2.66138 2.07537 2.67328 2.07401 2.67518 2.07243 2.66650 2.06681 2.67416 2.06969 2.67499 2.06980 2.07020 1.80175 1.79665 1.67313 2.06210 1.92842 2.20986 2.02342 2.04867 1.92098 1.86786 1.79937 1.94644 1.97298 1.94765 1.86558 1.92430 1.92573 1.90918 1.94669 1.89250 2.05041 2.13145 2.10131 2.02839 2.10519 2.14843 2.05792 2.22680 1.99843 2.10625 2.11138 2.06555 2.12358 2.01944 2.14013 2.06254 2.07324 2.14737 2.06146 2.12072 2.10095 2.14552 2.04383 2.09383 2.08346 2.11484 2.08488 2.11790 2.07871 2.08646 2.09698 2.08998 2.09621 2.09543 2.08973 2.09799 2.10132 2.09197 2.08986 -1.56975 2.59547 0.53952 2.88438 0.76641 -1.28954 -0.03236 3.05895 1.80115 -1.39073 3.06351 0.98995 -1.10005 -3.07733 0.05760 0.00403 -3.13742 3.10463 -0.02057 0.01809 -3.10711 0.99170 3.07505 -1.11461 3.06204 -1.13779 0.95573 -1.00980 1.07355 -3.11611 3.12950 -0.00389 -0.00555 -3.13894 -3.13417 0.00893 0.00057 -3.13952 3.11202 -0.01975 0.02209 -3.10968 -3.11006 0.01994 -0.02232 3.10767 0.00607 -3.12633 3.14051 0.00811 3.02653 -0.13109 -0.10709 3.01847 0.00410 -3.13995 -3.13896 0.00017 3.14021 -0.00152 -0.01122 3.13024 -0.00830 3.13928 3.12302 -0.01259 0.00876 -3.14144 -3.12137 0.01161 3.13782 -0.00136 -0.00364 3.14037 -0.00425 -3.13661 3.13133 -0.00102 0.00399 3.13636 -3.12895 0.00342 0.00009 -0.00002 -0.00006 -0.00003 -0.00004 0.00000 0.00000 -0.00003 -0.00001 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00010 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00006 0.00002 -0.00003 -0.00007 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00005 0.00000 0.00007 -0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00002 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0.00005 -0.00001 0.00002 -0.00004 0.00007 0.00015 -0.00005 0.00003 -0.00128 -0.00193 -0.00115 -0.00180 0.00003 0.00007 -0.00014 -0.00010 -0.00013 -0.00004 -0.00020 -0.00012 0.00005 0.00007 -0.00003 -0.00001 0.00000 -0.00003 0.00007 0.00003 0.00006 0.00003 -0.00001 -0.00005 -0.00003 0.00000 -0.00005 -0.00002 0.00000 -0.00003 0.00003 0.00001 3.17089 3.69323 3.60649 2.76641 2.67641 2.65910 1.86939 2.41748 2.58910 1.94451 1.92864 2.87165 2.08230 2.08224 2.09902 2.09802 2.69282 2.67842 2.65182 2.65973 2.67617 2.87550 2.66067 2.06662 2.66133 2.07537 2.67324 2.07402 2.67518 2.07244 2.66655 2.06682 2.67418 2.06969 2.67499 2.06980 2.07020 1.80173 1.79671 1.67299 2.06232 1.92844 2.20969 2.02365 2.04870 1.92128 1.86787 1.79937 1.94642 1.97275 1.94762 1.86554 1.92422 1.92586 1.90906 1.94674 1.89256 2.05037 2.13149 2.10131 2.02848 2.10519 2.14835 2.05794 2.22681 1.99842 2.10622 2.11136 2.06560 2.12357 2.01937 2.14021 2.06258 2.07318 2.14738 2.06150 2.12070 2.10093 2.14559 2.04376 2.09384 2.08348 2.11495 2.08475 2.11799 2.07864 2.08642 2.09698 2.08998 2.09621 2.09544 2.08971 2.09800 2.10130 2.09197 2.08988 -1.56857 2.59649 0.54057 2.88553 0.76741 -1.28851 -0.03237 3.05890 1.80109 -1.39082 3.06229 0.98896 -1.10115 -3.07541 0.05967 0.00428 -3.13725 3.10605 -0.01848 0.01760 -3.10693 0.99185 3.07501 -1.11463 3.06238 -1.13764 0.95590 -1.00970 1.07346 -3.11619 3.12960 -0.00365 -0.00560 -3.13885 -3.13433 0.00894 0.00057 -3.13934 3.11194 -0.01975 0.02204 -3.10965 -3.11001 0.01992 -0.02230 3.10763 0.00614 -3.12619 3.14047 0.00814 3.02525 -0.13302 -0.10824 3.01668 0.00413 -3.13988 -3.13910 0.00007 3.14009 -0.00157 -0.01142 3.13012 -0.00825 3.13935 3.12298 -0.01260 0.00877 -3.14147 -3.12130 0.01165 3.13789 -0.00133 -0.00365 3.14032 -0.00428 -3.13661 3.13128 -0.00105 0.00399 3.13633 -3.12892 0.00343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000016 0.008913 0.002318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.625825e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 19 19 20 20 21 3 7 10 8 9 16 36 18 18 34 35 8 22 23 24 25 11 12 14 15 13 18 17 26 16 27 19 28 20 29 17 30 21 31 21 32 33 1.6779 1.9544 1.9086 1.464 1.4164 1.4071 0.9892 1.2793 1.3701 1.029 1.0206 1.5195 1.1019 1.1019 1.1107 1.1102 1.425 1.4173 1.4033 1.4075 1.4162 1.5216 1.408 1.0936 1.4083 1.0982 1.4146 1.0975 1.4156 1.0967 1.4111 1.0937 1.4151 1.0952 1.4155 1.0953 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 7 8 16 18 18 34 1 1 1 8 8 22 2 2 2 7 7 24 2 2 11 1 1 14 9 9 13 9 9 17 11 11 16 10 10 19 10 10 20 4 4 13 12 12 16 5 5 6 14 14 21 15 15 21 19 19 20 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 10 10 9 36 34 35 35 8 22 23 22 23 23 7 24 25 24 25 25 11 12 12 14 15 15 13 18 18 17 26 26 16 27 27 19 28 28 20 29 29 13 17 17 16 30 30 6 11 11 21 31 31 21 32 32 20 33 33 103.2326 102.9403 95.863 118.1494 110.4903 126.6156 115.9336 117.3802 110.0642 107.0205 103.0964 111.5227 113.0437 111.5921 106.8901 110.2545 110.3359 109.3882 111.5374 108.4323 117.4797 122.123 120.3962 116.2184 120.6186 123.0961 117.9104 127.5863 114.5018 120.679 120.9734 118.3476 121.6719 115.7053 122.6206 118.1746 118.7879 123.035 118.1128 121.5081 120.3757 122.9293 117.103 119.9677 119.3735 121.1712 119.4551 121.3468 119.1014 119.5453 120.148 119.7469 120.1043 120.0595 119.7328 120.2059 120.3968 119.8611 119.74 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 10 10 10 3 3 7 7 9 9 9 8 8 36 36 34 34 35 35 1 1 1 22 22 22 23 23 23 2 2 12 12 2 2 11 11 1 1 15 15 1 1 14 14 9 9 18 18 9 9 13 13 9 9 26 26 11 11 27 27 10 10 28 28 10 10 29 29 4 4 13 13 14 14 31 31 15 15 32 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 7 7 7 7 7 7 10 10 10 10 8 8 8 9 9 16 16 18 18 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 21 21 21 8 22 23 8 22 23 14 15 14 15 7 24 25 11 12 13 17 5 11 5 11 2 24 25 2 24 25 2 24 25 13 18 13 18 17 26 17 26 19 28 19 28 20 29 20 29 16 27 16 27 5 6 5 6 16 30 16 30 4 17 4 17 21 31 21 31 21 32 21 32 12 30 12 30 20 33 20 33 19 33 19 -89.94 148.7095 30.912 165.2627 43.9121 -73.8853 -1.8538 175.2647 103.1984 -79.6831 175.5261 56.7202 -63.028 -176.3179 3.3002 0.2312 -179.7609 177.8821 -1.1783 1.0363 -178.0241 56.8205 176.1876 -63.8624 175.4422 -65.1907 54.7593 -57.8572 61.51 -178.54 179.3069 -0.2228 -0.3181 -179.8478 -179.5748 0.5117 0.0324 -179.881 178.3055 -1.1314 1.2655 -178.1714 -178.1932 1.1423 -1.279 178.0564 0.3476 -179.1257 179.9381 0.4648 173.4075 -7.511 -6.1359 172.9457 0.2349 -179.906 -179.8494 0.0098 179.9209 -0.0873 -0.6426 179.3493 -0.4756 179.8676 178.9358 -0.7211 0.502 -179.9914 -178.8413 0.6653 179.7839 -0.0777 -0.2084 179.93 -0.2435 -179.7143 179.4121 -0.0587 0.2287 179.7001 -179.2756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2297999999998 AuxInfo=1/0/N:21,19,20,14,15,17,12,8,7,13,16,10,11,9,18,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,21.3/rA:36S3OO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1;s2s7;s2;s1;s9;s9;s11;s10;s10;s4s13;s12s16;s5s6s11;s14;s15;s19s20;s7;s7;s8;s8;s12;s13;s14;s15;s17;s19;s20;s21;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.546685 0.000000 1.500029 3.217926 0.000000 7.396761 5.509183 6.993283 0.000000 4.298211 3.548743 3.948981 5.660374 0.000000 3.666560 3.745464 2.602069 5.489453 2.284538 0.000000 1.837024 2.396023 2.650303 7.400545 3.236605 3.648645 0.000000 2.704996 1.460813 3.523695 6.442686 3.073211 3.943449 1.515426 0.000000 3.579980 1.387379 3.754114 4.133338 3.279034 3.415442 3.443949 2.443879 0.000000 1.787725 4.188041 2.626743 9.177248 5.568826 4.989344 2.722736 3.978576 5.332734 0.000000 4.055619 2.473617 3.746736 3.694411 2.400534 2.443419 3.782195 3.084590 1.399200 5.772002 0.000000 4.616854 2.338450 4.884384 3.619722 4.580189 4.647432 4.679881 3.538896 1.413628 6.347008 2.453254 0.000000 5.358181 3.723549 4.881916 2.435766 3.295090 3.181778 5.182364 4.429114 2.416776 7.090250 1.403478 2.820003 0.000000 2.760802 5.279106 2.899135 9.856355 6.045949 5.161062 3.673600 5.070848 6.264547 1.393054 6.462237 7.354418 7.705272 0.000000 2.745471 4.694819 3.912760 10.010502 6.479618 6.208861 3.322949 4.365252 5.997915 1.394961 6.657160 6.871663 8.012217 2.429184 0.000000 6.071879 4.139547 5.768751 1.375618 4.559450 4.448592 6.044044 5.083742 2.759968 7.855443 2.411627 2.403990 1.397131 8.589732 8.660250 0.000000 5.780406 3.624304 5.789366 2.347913 5.108862 5.073000 5.859779 4.748719 2.420221 7.550370 2.829392 1.385207 2.459963 8.452866 8.174749 1.411448 0.000000 3.770457 3.019412 3.216777 4.924806 1.223804 1.392452 3.234391 3.061000 2.548924 5.255430 1.501378 3.847190 2.489114 5.730394 6.274899 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74112 1.22721 0.97936 1.00374 1.14067 0.75314 1.79526 1.79812 1.80158 0.20991 0.20925 0.20932 0.67940 0.71303 0.75696 0.34741 0.20180 0.57317 1.13226 0.85942 0.93514 0.91876 1.06265 1.29753 1.09790 0.25157 0.44795 0.30348 1.13251 0.85922 0.94612 1.04784 1.19844 0.94136 1.26220 0.49385 0.30853 0.53966 1.13226 0.85948 0.94644 0.89097 1.07045 1.16771 1.23419 0.30936 0.37093 0.44630 1.13242 0.85926 0.96612 0.85584 1.12342 1.22039 1.07153 0.39222 0.41002 0.21926 1.15923 0.83111 0.83925 0.73084 1.08316 1.02024 1.01269 0.37410 0.27515 0.21716 1.17425 0.81404 0.71945 0.77077 0.91689 0.92715 0.85326 0.19411 0.23751 0.14580 1.17438 0.81412 0.74408 0.62712 0.89509 0.92852 0.77624 0.10397 0.15187 0.11190 1.17435 0.81389 0.76518 0.34591 0.76737 0.88735 0.91172 -0.00583 0.06654 0.09525 1.17432 0.81386 0.74558 0.56264 0.87883 0.94399 0.81351 -0.07464 0.05784 0.23834 1.17425 0.81390 0.75394 0.37126 0.91423 0.86666 0.86393 -0.05865 0.00269 0.02910 1.17436 0.81402 0.75382 0.52828 0.91053 0.86735 0.85273 0.04611 0.20530 0.17550 1.17426 0.81406 0.74238 0.55422 0.90335 0.88787 0.87027 0.14303 0.24988 0.20724 1.17436 0.81406 0.75276 0.53084 0.92964 0.94350 0.75343 -0.01109 0.16189 0.21381 1.17434 0.81407 0.75171 0.51199 0.92482 0.93230 0.77581 -0.01146 0.15757 0.22936 1.17441 0.81403 0.77711 0.27844 0.77229 0.89008 0.89057 0.01306 0.02408 0.04620 1.17432 0.81411 0.75094 0.53878 0.92354 0.85495 0.86297 0.10006 0.14199 0.19043 1.17447 0.81389 0.79078 0.27040 0.80161 0.83383 0.87973 0.17259 0.11212 0.08936 1.17440 0.81413 0.75775 0.50848 0.92149 0.93853 0.75654 -0.00640 0.10480 0.23796 1.17440 0.81414 0.75773 0.50445 0.92154 0.93603 0.76041 0.01493 0.09362 0.23328 1.17440 0.81415 0.75777 0.51928 0.94773 0.91266 0.75668 0.14795 -0.02967 0.23169 0.50691 0.19303 0.49913 0.15965 0.50590 0.21086 0.51651 0.25123 0.51332 0.22432 0.51497 0.23093 0.50773 0.20462 0.51760 0.23529 0.51245 0.22722 0.51809 0.24222 0.51848 0.24417 0.51813 0.24478 0.48035 0.16539 0.49573 0.19061 0.48394 0.16003 2.9437 -0.8131 -0.0827 3.0550 -108.6229 -117.2600 -140.9763 -9.7054 -1.1236 -3.1631 13.6635 5.0264 -18.6899 -9.7054 -1.1236 -3.1631 51.9621 57.3575 -66.0126 -0.9452 69.6653 -50.0151 -4.1301 9.9551 -29.1578 0.7846 -7989.5443 -1023.4966 -954.6739 -450.1558 330.8965 -103.2699 112.5285 7.0735 123.0452 -1490.6459 -1819.4560 -303.7536 -22.1910 -1.1396 -1.4694 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 0 290.2297999999998 AuxInfo=1/0/N:21,19,20,14,15,17,12,8,7,13,16,10,11,9,18,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,21.3/rA:36S3OO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1;s2s7;s2;s1;s9;s9;s11;s10;s10;s4s13;s12s16;s5s6s11;s14;s15;s19s20;s7;s7;s8;s8;s12;s13;s14;s15;s17;s19;s20;s21;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059102 0.000000 1.677880 3.129993 0.000000 8.501436 5.645757 8.366323 0.000000 6.264981 4.274361 5.197676 5.010707 0.000000 4.059959 2.764199 2.894212 6.190499 2.310281 0.000000 1.954421 2.396877 2.852425 7.893606 6.380067 4.384301 0.000000 2.857709 1.464016 3.588681 6.478351 5.733391 4.125953 1.519541 0.000000 4.373860 1.416366 4.352690 4.229542 3.756397 3.070816 3.730706 2.471022 0.000000 1.908598 4.748634 2.809322 10.325698 7.910110 5.619024 2.867856 4.244545 6.133953 0.000000 5.138661 2.428852 4.684994 3.768597 2.417731 2.499708 4.813497 3.763585 1.424989 6.932823 0.000000 5.257451 2.479874 5.558500 3.697438 4.878270 4.481315 4.355603 2.863022 1.417324 6.948917 2.466418 0.000000 6.489652 3.715549 6.081587 2.473453 2.739480 3.726077 6.103859 4.904247 2.434199 8.311095 1.416159 2.805170 0.000000 2.824597 5.427859 2.928942 11.019825 8.038443 5.736032 3.731674 5.156805 6.823771 1.403256 7.432893 7.800909 8.845571 0.000000 2.891377 5.618783 4.134750 11.077694 9.117415 6.864794 3.519186 4.815817 6.955339 1.407464 7.914187 7.556652 9.241910 2.471233 0.000000 7.114526 4.239239 6.993374 1.407128 4.145206 4.951586 6.505721 5.116303 2.823300 8.928159 2.466436 2.433624 1.408341 9.617051 9.701828 0.000000 6.586512 3.762414 6.774763 2.404216 5.041120 5.261129 5.759585 4.270508 2.455130 8.325525 2.856791 1.407995 2.441268 9.154733 8.941003 1.411051 0.000000 5.076917 3.007104 4.154424 4.941499 1.279298 1.370096 5.123007 4.469616 2.644060 6.767518 1.521622 3.914462 2.471472 7.009210 7.929279 3.799787 4.371369 0.000000 4.153199 6.775833 4.330007 12.396167 9.390913 7.101712 4.893171 6.380123 8.183594 2.417623 8.824099 9.111027 10.237929 1.414639 2.840669 10.990717 10.483591 8.388190 0.000000 4.199814 6.929812 5.217815 12.448324 10.325105 8.036619 4.735086 6.110488 8.293966 2.421310 9.231744 8.905051 10.581205 2.841836 1.415645 11.065526 10.299601 9.167391 2.456300 0.000000 4.695198 7.424719 5.293543 13.050473 10.443904 8.135888 5.305498 6.784304 8.832155 2.787966 9.631304 9.599925 11.025929 2.452455 2.452616 11.647922 10.997961 9.366010 1.415105 1.415544 0.000000 2.508931 3.375587 3.714878 8.652348 7.467594 5.481946 1.101908 2.179857 4.612071 2.818343 5.800683 5.001461 7.032675 3.843018 3.025451 7.295438 6.401158 6.204795 4.779067 4.155210 4.904763 0.000000 2.451487 2.669347 2.740497 8.151789 6.188953 4.172541 1.101863 2.198608 4.003355 3.062820 4.899459 4.794171 6.227396 3.518353 3.935603 6.763199 6.152154 4.999918 4.645122 4.967591 5.260699 1.822610 0.000000 3.854048 2.122021 4.493302 6.378652 6.136480 4.762035 2.159473 1.110733 2.747960 5.015742 4.071871 2.795891 5.053455 5.860242 5.494919 5.084251 4.119716 4.933338 6.992158 6.691694 7.351942 2.550078 2.548091 0.000000 3.084473 2.122660 4.126980 6.467354 6.245359 4.741664 2.186384 1.110232 2.793672 4.509439 4.138382 2.839885 5.137115 5.619587 4.852724 5.166700 4.183953 4.994605 6.816383 6.204334 7.062373 2.516131 3.122542 1.801710 0.000000 5.146320 2.745806 5.747415 4.557182 5.874767 5.189116 4.035112 2.527989 2.190928 6.688672 3.462827 1.093607 3.898614 7.660191 7.114869 3.415629 2.154223 4.825706 8.897531 8.436460 9.238471 4.464248 4.613800 2.292979 2.296804 0.000000 7.180545 4.562431 6.563540 2.777146 2.273516 3.917778 6.947195 5.853694 3.407048 8.989876 2.135606 3.902419 1.098238 9.408747 10.005527 2.203886 3.453890 2.554312 10.802446 11.323932 11.680434 7.928607 6.981164 6.043010 6.135511 4.996001 0.000000 2.874766 5.114498 2.335601 10.576319 7.223734 4.958673 3.832275 5.132084 6.459052 2.158010 6.883814 7.574302 8.295450 1.097520 3.445930 9.187548 8.872659 6.281484 2.213267 3.938261 3.466088 4.227636 3.430873 5.850296 5.718910 7.583468 8.761795 0.000000 3.036382 5.511394 4.553577 10.728646 9.243272 7.079805 3.506168 4.561068 6.748212 2.190216 7.814537 7.174037 9.068307 3.463885 1.096685 9.389687 8.528648 8.016584 3.937203 2.185609 3.448544 2.874070 4.186621 5.233956 4.365265 6.632383 9.899461 4.343324 0.000000 7.372291 4.660065 7.713848 2.607298 6.097521 6.342947 6.440504 4.923192 3.452271 9.054103 3.950413 2.184672 3.428454 9.963620 9.546232 2.169115 1.093711 5.463691 11.258078 10.893639 11.677236 6.949118 6.901151 4.644061 4.700348 2.493505 4.358985 9.758149 9.042417 0.000000 5.000810 7.471093 4.870813 13.039289 9.722670 7.488578 5.723749 7.199469 8.861640 3.413873 9.387669 9.868992 10.802766 2.176745 3.935875 11.640087 11.219094 8.810900 1.095231 3.447930 2.181009 5.698632 5.319364 7.777529 7.724087 9.724533 11.291254 2.556586 5.032364 12.037107 0.000000 5.068363 7.716666 6.223657 13.126178 11.275876 9.007816 5.482904 6.771956 9.040920 3.417943 10.057506 9.529389 11.372910 3.937091 2.177547 11.764177 10.912231 10.092204 3.448600 1.095290 2.182543 4.753866 5.812868 7.294094 6.747730 8.966360 12.162028 5.033414 2.513449 11.426818 4.352456 0.000000 5.790513 8.496094 6.339117 14.128013 11.471796 9.167841 6.343047 7.828852 9.906119 3.883469 10.704259 10.660929 12.101862 3.443518 3.443195 12.724823 12.062558 10.413897 2.178620 2.177710 1.095503 5.886112 6.254657 8.346478 8.108192 10.274536 12.749146 4.376949 4.351551 12.727368 2.509896 2.510042 0.000000 3.054618 2.097161 2.023175 6.536857 3.270865 1.029018 3.405887 3.301205 2.842606 4.643363 2.779208 4.230202 4.156030 4.871732 5.859962 5.203197 5.237408 2.148915 6.262532 7.055116 7.222692 4.494500 3.266222 4.048403 3.932428 4.751440 4.571352 4.198575 6.061574 6.273369 6.742642 8.009551 8.273308 0.000000 4.524532 3.726182 3.091339 6.971604 2.488158 1.020606 5.074629 5.021475 4.088455 5.892809 3.407576 5.496104 4.502088 5.790344 7.216347 5.807319 6.226774 2.035155 7.093785 8.292924 8.237500 6.155938 4.752067 5.674788 5.655431 6.208386 4.493279 4.888466 7.550316 7.315293 7.349069 9.310486 9.226441 1.751140 0.000000 8.902462 6.084957 8.596861 0.989239 4.681462 6.191765 8.416839 7.070429 4.692834 10.744932 3.941201 4.413050 2.531909 11.349528 11.584142 1.983211 3.241375 4.864910 12.740245 12.949431 13.477028 9.248326 8.601383 7.034282 7.130058 5.359592 2.416095 10.824106 11.298357 3.577461 13.326024 13.677716 14.556460 6.681864 6.865110 0.000000 0.7689076 0.1115688 0.0995544 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= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 10532 LenP2D= 32784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.54D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1332.40262765930 -1332.18176000826 0.220867651037 -1332.64360385660 -0.461843848337 -1332.80248898996 -0.158885133363 -1332.90270293767 -0.100213947705 -1332.90847635628 -0.005773418610 -1332.91099335270 -0.002516996422 -1332.91146724605 -0.000473893349 -1332.91154087706 -0.000073631015 -1332.91154659424 -0.000005717171 -1332.91172473304 -0.000178138804 -1332.91172420337 0.000000529670 -1332.91172530184 -0.000001098466 -1332.91172543880 -0.000000136963 -1332.91172548625 -0.000000047454 -1332.91172548938 -0.000000003124 -1332.91172548965 -0.000000000272 -1332.91172548972 -0.000000000072 -1332.91172548973 -0.000000000014 -1332.91172549 19 1.329059220341e+03 -6.744949933610e+03 2.275660846805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15812160e+00 -3.19902453e-01 -3.25397350e-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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029842398 -0.117983489 0.042244517 -0.002169831 -0.000592070 0.001831025 -0.046081679 0.141495197 -0.004314944 -0.024477467 0.009323296 0.002228128 0.007469744 -0.026981092 -0.066087722 -0.009808153 -0.005064716 0.006296091 0.002363360 -0.014424356 -0.045457834 -0.002474738 -0.019821246 -0.005402069 -0.008197682 -0.009942385 0.015052956 0.029356096 0.001164522 -0.005750859 0.003626448 0.005320102 -0.002186294 0.004298643 -0.000452995 -0.001590689 -0.000109798 -0.001335768 0.001043838 -0.006155024 0.013517319 -0.001532341 0.001120842 -0.008384232 0.001920778 0.000615588 -0.005865792 0.004506427 -0.005972559 0.001710031 0.001408361 -0.000971161 0.040078381 0.050321139 0.003083386 0.006545185 -0.001433195 0.004685629 -0.007770393 0.000402477 0.011356695 0.000630280 -0.000596328 0.001483188 -0.001439280 0.005834572 0.000861110 0.003186283 0.009687024 0.003082871 -0.000004999 0.002284859 0.003199417 0.000535074 -0.006177543 0.002003924 -0.001201948 0.000449885 -0.001873884 0.004202211 -0.002463893 -0.002707040 -0.000883370 0.000847285 -0.003221735 -0.004497197 0.001583419 -0.002405206 -0.000246703 0.001116687 0.001966430 0.003867658 -0.000736462 0.002360429 -0.004083150 0.000586702 0.004278476 0.000158931 0.000078246 -0.002324699 -0.002518388 0.001975425 0.002283924 0.002160058 -0.008552914 -0.000387940 -0.000400960 0.000583245 0.141495197 0.022378475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.98152759796 -1332.98155811664 -0.000030518675 -1332.98155107517 0.000007041474 -1332.98155875308 -0.000007677919 -1332.98155901449 -0.000000261403 -1332.98155902612 -0.000000011632 -1332.98155902878 -0.000000002666 -1332.98155902880 -0.000000000018 -1332.98155902881 -0.000000000002 -1332.98155903 9 1.327414553320e+03 -6.524678953816e+03 2.166394211899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.207208 -18.809411 -18.788261 -18.742935 -18.705151 -13.984952 -9.989942 -9.984721 -9.973482 -9.965226 -9.958939 -9.958822 -9.943939 -9.937337 -9.934107 -9.933664 -9.931798 -9.920829 -9.917578 -9.912319 -9.904763 -7.803696 -5.824151 -5.822558 -5.816389 -0.986153 -0.965783 -0.916866 -0.895973 -0.807310 -0.794461 -0.783207 -0.750281 -0.716358 -0.704843 -0.693928 -0.674416 -0.649916 -0.596589 -0.580714 -0.575981 -0.557947 -0.548348 -0.520962 -0.501143 -0.495067 -0.490747 -0.463295 -0.455157 -0.439531 -0.432421 -0.428785 -0.414562 -0.409199 -0.403097 -0.400943 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245 246 247 248 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74118 1.22712 0.98078 1.00378 1.12737 0.83469 1.79436 1.79269 1.80307 0.21059 0.21056 0.20950 0.65682 0.63683 0.76436 0.41760 0.29811 0.63350 1.13230 0.85938 0.93918 0.91483 1.00470 1.11950 1.31302 0.22563 0.32370 0.47152 1.13281 0.85903 0.96944 1.02886 1.19911 0.93638 1.13156 0.51665 0.38164 0.47420 1.13230 0.85945 0.94774 0.90043 1.00539 1.14299 1.30659 0.26913 0.35461 0.52227 1.13250 0.85924 0.96869 0.86139 1.18467 1.13766 1.05782 0.38057 0.33654 0.39592 1.15915 0.83119 0.82773 0.75538 0.97928 1.02442 1.13327 0.16517 0.26824 0.49345 1.17437 0.81400 0.72050 0.78776 0.88657 0.85444 0.88915 0.11517 0.16207 0.24802 1.17438 0.81418 0.74329 0.61665 0.83348 0.79313 0.96843 0.04420 0.08237 0.17561 1.17441 0.81389 0.76783 0.32881 0.74289 0.94930 0.84586 -0.02260 -0.06112 0.18222 1.17448 0.81392 0.74625 0.58145 0.80980 0.88798 0.86129 0.00451 0.11318 0.14176 1.17434 0.81389 0.75109 0.48720 0.91304 0.88479 0.80920 -0.11846 -0.06583 0.20701 1.17431 0.81415 0.74730 0.51452 0.92310 0.90803 0.81032 0.03560 0.11662 0.26858 1.17431 0.81401 0.74391 0.59567 0.91894 0.92652 0.78941 0.19876 0.13272 0.23258 1.17439 0.81407 0.75566 0.54418 0.92011 0.87340 0.81800 -0.00487 0.18951 0.15553 1.17438 0.81412 0.75243 0.52753 0.90708 0.86085 0.84629 -0.00976 0.17608 0.21106 1.17443 0.81404 0.77237 0.30834 0.75966 0.95180 0.82813 -0.01280 -0.09586 0.17905 1.17435 0.81409 0.74890 0.55981 0.91353 0.91880 0.79285 0.08074 0.13668 0.23455 1.17454 0.81404 0.78911 0.23655 0.85462 0.87473 0.75364 0.05959 0.12856 0.17317 1.17443 0.81414 0.75775 0.52723 0.90412 0.85927 0.83403 0.00494 0.13992 0.19571 1.17443 0.81417 0.75826 0.51814 0.90440 0.86296 0.83139 0.03078 0.16258 0.14945 1.17444 0.81417 0.75829 0.53148 0.93701 0.84186 0.81912 0.14519 0.07679 0.12433 0.50571 0.23573 0.50146 0.18416 0.50960 0.25583 0.51124 0.27080 0.51789 0.24125 0.50184 0.21293 0.50159 0.18857 0.51352 0.24213 0.51120 0.23693 0.51415 0.24466 0.51450 0.24818 0.51459 0.24853 0.46468 0.11472 0.49084 0.19081 0.48332 0.15678 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 S O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.657088 -0.303776 -0.629688 -0.440895 -0.315001 -0.637285 -0.652063 -0.245718 0.278504 -0.134608 0.143726 -0.312515 -0.526836 -0.239993 -0.260056 0.320848 -0.374295 0.141457 -0.211547 -0.206559 -0.222667 0.258565 0.314382 0.234564 0.217963 0.240859 0.285229 0.309831 0.244355 0.251874 0.241195 0.237323 0.236887 0.420598 0.318346 0.359909 0.00000 2.75921854e+00 -2.57557184e+00 4.99045458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0132 -6.5465 1.2684 9.6773 -113.6334 -132.1235 -131.5624 -0.8298 -2.5016 -3.0724 12.1397 -6.3504 -5.7893 -0.8298 -2.5016 -3.0724 150.0125 -55.7627 -79.1800 44.9099 1.2905 -30.4811 15.2085 -7.3311 -11.2392 -40.6678 -9922.9453 -1555.3596 -463.4559 -423.5639 -98.8962 243.2835 189.9288 -64.9259 203.4459 -2333.0167 -2091.5258 -324.3726 7.5732 -78.9644 18.9994 0 -1332.981559 7.994E-9 2.506E-5 9.0255931,-4.7213534,-4.3042397,-0.616965,-1.8598487,-2.2842349 C01 [X(C15H15N1O4S1)] 2.7592185 -2.5755718 0.4990455 @ 0.000092948 -0.000088422 0.000022411 -0.000033267 -0.000042188 0.000018827 -0.000041712 0.000069056 -0.000042917 -0.000001837 -0.000003417 0.000004939 0.000010059 -0.000021752 0.000018678 0.000030889 0.000018794 0.000061692 0.000034826 0.000033466 0.000036521 -0.000025755 0.000013355 0.000000641 0.000053346 0.000020572 -0.000014790 -0.000096308 0.000006108 0.000020566 -0.000000493 -0.000003968 0.000025835 -0.000026174 -0.000012034 -0.000001739 -0.000007024 -0.000014128 0.000009251 0.000040742 -0.000000679 -0.000010839 0.000011316 0.000000253 -0.000006073 -0.000012197 0.000018705 -0.000012284 0.000031877 -0.000013469 -0.000005515 0.000010209 0.000006828 -0.000059212 -0.000017005 0.000010044 0.000002834 0.000000523 -0.000001992 0.000000668 0.000007782 -0.000003989 0.000004468 -0.000006575 0.000001421 -0.000009956 -0.000002438 0.000000096 -0.000006855 -0.000001761 0.000003476 -0.000022160 0.000003134 -0.000002068 -0.000011828 -0.000005869 -0.000002912 -0.000001116 0.000004978 0.000000768 -0.000003955 -0.000003846 0.000004149 0.000007937 -0.000000863 -0.000003695 0.000001083 -0.000007883 -0.000000256 -0.000008735 0.000001845 0.000006115 0.000005205 -0.000001162 -0.000002330 0.000000526 0.000000053 0.000004029 0.000001790 -0.000051808 0.000017976 -0.000031049 0.000010027 -0.000012002 0.000008603 -0.000000576 -0.000005911 -0.000003456 290.2297999999998 AuxInfo=1/0/N:21,19,20,14,15,17,12,8,7,13,16,10,11,9,18,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,21.3/rA:36S3OO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1;s2s7;s2;s1;s9;s9;s11;s10;s10;s4s13;s12s16;s5s6s11;s14;s15;s19s20;s7;s7;s8;s8;s12;s13;s14;s15;s17;s19;s20;s21;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000206581 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H15NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2297999999998 0 1 AuxInfo=1/0/N:21,19,20,14,15,17,12,8,7,13,16,10,11,9,18,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,21.3/rA:36S3OO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1;s2s7;s2;s1;s9;s9;s11;s10;s10;s4s13;s12s16;s5s6s11;s14;s15;s19s20;s7;s7;s8;s8;s12;s13;s14;s15;s17;s19;s20;s21;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28373.inp" -scrdir="/scratch/" chk=000206581-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 000206581 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000206 0.000051 0.043495 0.016398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.685813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1697.8886205120 248 576 248 80 80 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 36 36 36 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 0 290.2297999999998 AuxInfo=1/0/N:21,19,20,14,15,17,12,8,7,13,16,10,11,9,18,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,21.3/rA:36S3OO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1;s2s7;s2;s1;s9;s9;s11;s10;s10;s4s13;s12s16;s5s6s11;s14;s15;s19s20;s7;s7;s8;s8;s12;s13;s14;s15;s17;s19;s20;s21;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059103 0.000000 1.677879 3.129993 0.000000 8.501437 5.645757 8.366323 0.000000 6.264981 4.274361 5.197675 5.010707 0.000000 4.059960 2.764199 2.894211 6.190500 2.310281 0.000000 1.954421 2.396878 2.852424 7.893607 6.380067 4.384301 0.000000 2.857710 1.464016 3.588681 6.478351 5.733391 4.125953 1.519542 0.000000 4.373861 1.416365 4.352689 4.229543 3.756398 3.070816 3.730706 2.471021 0.000000 1.908597 4.748635 2.809323 10.325698 7.910110 5.619024 2.867855 4.244545 6.133952 0.000000 5.138662 2.428851 4.684993 3.768598 2.417731 2.499708 4.813497 3.763585 1.424990 6.932822 0.000000 5.257452 2.479874 5.558500 3.697438 4.878270 4.481315 4.355604 2.863022 1.417325 6.948918 2.466418 0.000000 6.489653 3.715549 6.081587 2.473453 2.739480 3.726077 6.103859 4.904247 2.434199 8.311095 1.416159 2.805170 0.000000 2.824596 5.427859 2.928942 11.019824 8.038443 5.736032 3.731673 5.156805 6.823770 1.403256 7.432893 7.800909 8.845571 0.000000 2.891377 5.618784 4.134750 11.077694 9.117415 6.864793 3.519185 4.815817 6.955338 1.407463 7.914186 7.556652 9.241911 2.471233 0.000000 7.114527 4.239238 6.993373 1.407128 4.145206 4.951586 6.505721 5.116303 2.823300 8.928159 2.466436 2.433624 1.408341 9.617051 9.701828 0.000000 6.586513 3.762414 6.774763 2.404216 5.041120 5.261130 5.759586 4.270509 2.455131 8.325526 2.856792 1.407995 2.441269 9.154734 8.941004 1.411051 0.000000 5.076916 3.007104 4.154423 4.941500 1.279298 1.370096 5.123007 4.469616 2.644061 6.767518 1.521622 3.914462 2.471472 7.009209 7.929278 3.799787 4.371369 0.000000 4.153198 6.775833 4.330008 12.396167 9.390912 7.101712 4.893170 6.380123 8.183593 2.417623 8.824099 9.111027 10.237929 1.414639 2.840669 10.990716 10.483592 8.388190 0.000000 4.199813 6.929812 5.217815 12.448324 10.325105 8.036618 4.735085 6.110488 8.293966 2.421309 9.231743 8.905051 10.581205 2.841836 1.415645 11.065526 10.299601 9.167391 2.456299 0.000000 4.695197 7.424719 5.293542 13.050473 10.443904 8.135887 5.305497 6.784303 8.832154 2.787966 9.631303 9.599925 11.025928 2.452455 2.452616 11.647922 10.997961 9.366009 1.415105 1.415543 0.000000 2.508931 3.375587 3.714878 8.652348 7.467594 5.481946 1.101908 2.179857 4.612070 2.818342 5.800683 5.001461 7.032675 3.843017 3.025450 7.295438 6.401159 6.204794 4.779067 4.155210 4.904763 0.000000 2.451488 2.669347 2.740498 8.151789 6.188953 4.172542 1.101863 2.198608 4.003355 3.062821 4.899459 4.794171 6.227396 3.518353 3.935604 6.763199 6.152154 4.999918 4.645122 4.967591 5.260699 1.822610 0.000000 3.854048 2.122020 4.493302 6.378653 6.136481 4.762035 2.159473 1.110732 2.747960 5.015741 4.071871 2.795891 5.053455 5.860242 5.494918 5.084251 4.119716 4.933338 6.992158 6.691693 7.351941 2.550078 2.548091 0.000000 3.084474 2.122661 4.126979 6.467354 6.245359 4.741664 2.186385 1.110233 2.793672 4.509439 4.138382 2.839886 5.137116 5.619587 4.852724 5.166701 4.183954 4.994605 6.816383 6.204334 7.062372 2.516131 3.122543 1.801710 0.000000 5.146320 2.745806 5.747415 4.557182 5.874768 5.189117 4.035113 2.527988 2.190928 6.688672 3.462827 1.093607 3.898614 7.660191 7.114869 3.415629 2.154223 4.825706 8.897531 8.436460 9.238471 4.464248 4.613800 2.292979 2.296804 0.000000 7.180546 4.562431 6.563540 2.777146 2.273517 3.917779 6.947196 5.853694 3.407049 8.989876 2.135606 3.902419 1.098237 9.408747 10.005527 2.203886 3.453889 2.554313 10.802446 11.323931 11.680434 7.928607 6.981164 6.043010 6.135511 4.996001 0.000000 2.874766 5.114498 2.335602 10.576320 7.223734 4.958672 3.832275 5.132085 6.459052 2.158011 6.883813 7.574302 8.295450 1.097521 3.445930 9.187548 8.872660 6.281483 2.213267 3.938261 3.466088 4.227636 3.430874 5.850296 5.718910 7.583468 8.761795 0.000000 3.036382 5.511395 4.553577 10.728647 9.243273 7.079805 3.506168 4.561068 6.748212 2.190216 7.814537 7.174037 9.068307 3.463885 1.096685 9.389687 8.528649 8.016584 3.937203 2.185609 3.448543 2.874069 4.186621 5.233956 4.365265 6.632383 9.899462 4.343324 0.000000 7.372292 4.660065 7.713847 2.607299 6.097522 6.342948 6.440505 4.923192 3.452271 9.054104 3.950413 2.184672 3.428455 9.963620 9.546232 2.169115 1.093711 5.463692 11.258078 10.893639 11.677236 6.949118 6.901151 4.644062 4.700349 2.493506 4.358985 9.758149 9.042418 0.000000 5.000809 7.471093 4.870813 13.039289 9.722670 7.488577 5.723748 7.199469 8.861640 3.413873 9.387669 9.868992 10.802766 2.176746 3.935875 11.640087 11.219094 8.810899 1.095230 3.447929 2.181009 5.698631 5.319365 7.777529 7.724087 9.724533 11.291255 2.556586 5.032364 12.037107 0.000000 5.068363 7.716666 6.223657 13.126178 11.275875 9.007816 5.482903 6.771956 9.040920 3.417943 10.057506 9.529390 11.372910 3.937091 2.177547 11.764177 10.912232 10.092203 3.448600 1.095291 2.182543 4.753866 5.812869 7.294094 6.747729 8.966360 12.162028 5.033414 2.513448 11.426818 4.352455 0.000000 5.790512 8.496094 6.339117 14.128012 11.471795 9.167840 6.343046 7.828852 9.906119 3.883469 10.704259 10.660929 12.101862 3.443518 3.443195 12.724822 12.062558 10.413896 2.178620 2.177710 1.095503 5.886112 6.254657 8.346477 8.108192 10.274535 12.749146 4.376949 4.351550 12.727367 2.509896 2.510042 0.000000 3.054618 2.097161 2.023174 6.536858 3.270865 1.029018 3.405887 3.301205 2.842606 4.643363 2.779208 4.230203 4.156031 4.871731 5.859962 5.203197 5.237409 2.148915 6.262532 7.055115 7.222691 4.494500 3.266222 4.048403 3.932429 4.751440 4.571352 4.198575 6.061574 6.273370 6.742642 8.009551 8.273307 0.000000 4.524532 3.726182 3.091339 6.971604 2.488158 1.020605 5.074629 5.021475 4.088455 5.892809 3.407575 5.496105 4.502088 5.790343 7.216347 5.807319 6.226774 2.035155 7.093785 8.292923 8.237499 6.155938 4.752067 5.674788 5.655431 6.208386 4.493280 4.888466 7.550316 7.315294 7.349069 9.310486 9.226441 1.751140 0.000000 8.902462 6.084957 8.596860 0.989239 4.681463 6.191765 8.416839 7.070429 4.692834 10.744932 3.941201 4.413049 2.531909 11.349528 11.584142 1.983211 3.241375 4.864910 12.740245 12.949430 13.477027 9.248326 8.601383 7.034282 7.130058 5.359592 2.416094 10.824105 11.298357 3.577461 13.326024 13.677716 14.556460 6.681864 6.865110 0.000000 C15H15NO4S 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 0 290.2297999999998 AuxInfo=1/0/N:21,19,20,14,15,17,12,8,7,13,16,10,11,9,18,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,21.3/rA:36S3OO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1;s2s7;s2;s1;s9;s9;s11;s10;s10;s4s13;s12s16;s5s6s11;s14;s15;s19s20;s7;s7;s8;s8;s12;s13;s14;s15;s17;s19;s20;s21;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7689075 0.1115688 0.0995544 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= 12880 NPrTT= 65465 LenC2= 10532 LenP2D= 32784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.54D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1332.43437225327 -1331.10780308271 1.326569170556 -1332.30098545175 -1.193182369041 -1332.73997008674 -0.438984634987 -1332.95454845660 -0.214578369857 -1332.96790381701 -0.013355360410 -1332.97861646155 -0.010712644541 -1332.98116559253 -0.002549130987 -1332.98156186681 -0.000396274278 -1332.98157955911 -0.000017692304 -1332.98158157390 -0.000002014780 -1332.98157768696 0.000003886938 -1332.98157799525 -0.000000308292 -1332.98157776736 0.000000227894 -1332.98157809756 -0.000000330207 -1332.98157811699 -0.000000019432 -1332.98157811779 -0.000000000793 -1332.98157811803 -0.000000000238 -1332.98157811804 -0.000000000019 -1332.98157811808 -0.000000000036 -1332.98157812 20 1.327414469264e+03 -6.524678873223e+03 2.166394205329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408981. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.69D+02 1.08D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.98D+02 2.75D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.03D+00 1.17D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 6.27D-04 2.41D-03. 91 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.18D-07 3.23D-05. 18 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.18D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.32D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 544 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.533 0.358 211.674 -10.928 6.144 100.598 526.747 23.750 483.337 -27.295 18.471 173.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2810.600S 2017-11-14T17:31:33.000+01:00 -88.20722 -18.80941 -18.78826 -18.74293 -18.70516 -13.98497 -9.98994 -9.98473 -9.97348 -9.96523 -9.95894 -9.95882 -9.94394 -9.93733 -9.93410 -9.93366 -9.93179 -9.92082 -9.91758 -9.91232 -9.90477 -7.80370 -5.82416 -5.82257 -5.81639 -0.98615 -0.96578 -0.91687 -0.89597 -0.80731 -0.79447 -0.78321 -0.75028 -0.71636 -0.70484 -0.69393 -0.67441 -0.64991 -0.59659 -0.58072 -0.57598 -0.55795 -0.54835 -0.52097 -0.50114 -0.49507 -0.49075 -0.46329 -0.45516 -0.43953 -0.43242 -0.42878 -0.41456 -0.40920 -0.40309 -0.40094 -0.39038 -0.38605 -0.37815 -0.37595 -0.36482 -0.35425 -0.33985 -0.33890 -0.33674 -0.33074 -0.32471 -0.32365 -0.31553 -0.30788 -0.29039 -0.26133 -0.25605 -0.25438 -0.22985 -0.22211 -0.20430 -0.19563 -0.18591 -0.18213 -0.07638 -0.06667 -0.06289 -0.04266 -0.03516 -0.02442 -0.02285 0.03150 0.03236 0.04410 0.06036 0.07474 0.07834 0.09206 0.10240 0.11032 0.11246 0.11875 0.12246 0.12469 0.13890 0.14175 0.14752 0.15208 0.15486 0.16026 0.16874 0.17710 0.19272 0.19725 0.20741 0.21504 0.22286 0.23455 0.23786 0.24882 0.25388 0.25671 0.26350 0.26877 0.27424 0.28061 0.28480 0.29528 0.29932 0.30625 0.30900 0.31553 0.31941 0.33010 0.33303 0.34032 0.34322 0.34662 0.35841 0.36310 0.36562 0.37131 0.37668 0.38562 0.38802 0.39312 0.39681 0.40116 0.40802 0.41589 0.42345 0.43089 0.43202 0.43888 0.44248 0.44648 0.45490 0.46640 0.47263 0.48276 0.49814 0.51996 0.52894 0.54515 0.55662 0.56087 0.56952 0.57675 0.58642 0.60064 0.61372 0.63155 0.63577 0.64457 0.65188 0.66667 0.67528 0.69888 0.70559 0.71936 0.72211 0.74656 0.75379 0.77942 0.79774 0.81309 0.84079 0.85493 0.86360 0.87159 0.87739 0.88047 0.89174 0.89658 0.92079 0.94177 0.95341 0.97094 0.98272 0.98550 0.99846 1.00718 1.02710 1.03105 1.04765 1.06112 1.08695 1.09558 1.09845 1.11031 1.12562 1.14661 1.15528 1.20580 1.22928 1.27298 1.28731 1.30584 1.31752 1.34789 1.40794 1.44539 1.46420 1.59613 1.69724 1.73109 1.81936 5.06328 5.13237 5.18100 7.44225 22.25650 22.26749 22.46860 22.50485 22.50957 22.52626 22.57281 22.58934 22.60120 22.61747 22.64149 22.67328 22.70187 22.74656 22.78125 31.51791 41.45609 41.51575 41.55885 41.58750 191.69546 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 S O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.656965 -0.303905 -0.629634 -0.440874 -0.314985 -0.637323 -0.652126 -0.245502 0.278695 -0.134767 0.143478 -0.312462 -0.526710 -0.239770 -0.260042 0.320755 -0.374329 0.141457 -0.211533 -0.206591 -0.222674 0.258577 0.314393 0.234536 0.217911 0.240858 0.285225 0.309788 0.244338 0.251888 0.241198 0.237341 0.236880 0.420665 0.318367 0.359911 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 C C C C C C C C C C C C C C C 0.656965 -0.303905 -0.629634 -0.080963 -0.314985 0.101709 -0.079156 0.206945 0.278695 -0.134767 0.143478 -0.071604 -0.241485 0.070018 -0.015705 0.320755 -0.122441 0.141457 0.029666 0.030750 0.014206 0.00000 -2.80271230e+00 -2.55267164e+00 3.53015436e-01 3.19532679e+02 3.58147523e-01 2.11673732e+02 -1.09279839e+01 6.14395720e+00 1.00598344e+02 -9.9490 -2.3432 0.0006 0.0008 0.0016 5.0266 18.8569 24.9377 44.0797 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8135 24.8239 44.0746 52.9667 67.2092 88.4115 101.0918 121.9808 139.5111 172.8967 176.7160 200.0928 218.8729 234.6778 279.7311 307.4575 333.9574 340.6666 362.4354 367.4373 376.7194 398.6097 403.6937 431.3843 436.8490 474.7241 490.7096 533.5088 558.6841 592.1592 605.7284 606.4567 641.1257 653.9604 698.5166 698.8956 702.7831 729.7952 755.6133 764.3783 782.6904 804.0353 818.5758 856.1291 860.0348 910.7588 916.8569 931.4790 933.4608 957.1567 979.3519 986.8863 1001.9904 1008.4842 1010.2059 1034.1619 1044.7009 1061.6301 1073.6430 1074.9937 1136.6757 1155.3836 1167.7044 1171.4493 1175.8490 1190.3336 1202.2470 1240.8546 1273.0579 1287.2028 1299.5512 1361.6619 1366.4379 1383.2509 1398.3022 1400.8682 1424.6384 1432.1038 1454.2480 1467.0990 1490.8065 1550.3859 1581.9285 1600.6286 1603.1351 1614.6829 1634.4295 2946.3588 3003.0611 3042.0259 3117.8320 3123.0893 3125.2818 3135.2015 3139.0529 3152.6401 3153.4345 3168.9835 3175.6143 3403.5215 3585.8108 3610.1402 6.7743 6.0957 5.1914 5.8268 4.8715 7.0777 6.4081 5.1550 5.7639 4.9008 7.1261 6.2256 6.3270 2.6605 4.2606 8.1438 4.4061 4.4396 6.3537 1.1150 4.2555 6.0737 2.8910 3.2077 7.4352 3.8301 5.3067 2.6458 4.3698 3.8570 6.3663 4.2369 1.6512 6.7905 2.4120 4.1664 3.2498 3.3267 1.4447 4.2736 9.6523 1.5735 1.1502 1.2556 2.4124 4.5664 1.4948 1.3612 1.3547 2.7165 6.0610 1.3649 1.5691 1.4960 2.9432 1.7753 2.1178 2.4659 1.8994 2.0311 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