Gaussian 09 GINC-KIMIK2028 CBGUSER 000292179 EM64L-G09RevD.01 10-Apr-2018 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 308.2251999999998 0 1 AuxInfo=1/0/N:21,22,19,20,15,18,13,10,9,12,11,14,16,17,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(13,14)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:38SOOO1O1O1NNC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8;s1s10;s9s12;s4s8s9;s10;s2s5s11;s3s6s11;s1s15;s2;s3;s19;s20;s11;s7;s13;s8;s15;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32193.inp" -scrdir="/scratch/" chk=000292179.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 000292179 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 32 16 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 15 15 18 19 19 19 20 20 20 21 21 21 22 22 22 12 18 16 19 17 20 14 16 17 9 10 24 11 14 26 13 14 12 15 16 17 23 13 25 18 27 28 21 29 30 22 31 32 33 34 35 36 37 38 1.7239 1.767 1.3683 1.4687 1.3662 1.4698 1.2244 1.2012 1.2049 1.4131 1.3767 1.0077 1.4652 1.4034 1.0199 1.4098 1.4703 1.4325 1.4424 1.5388 1.533 1.1447 1.402 1.0728 1.3566 1.0804 1.078 1.5122 1.1047 1.1056 1.512 1.1056 1.1044 1.0976 1.1015 1.097 1.1012 1.0984 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 12 16 17 9 9 10 11 11 14 7 7 13 7 7 12 8 8 8 16 16 17 1 1 10 9 9 12 4 4 8 10 10 18 2 2 5 3 3 6 1 1 15 2 2 2 21 21 29 3 3 3 22 22 31 19 19 19 33 33 34 20 20 20 36 36 37 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 18 19 20 10 24 24 14 26 26 13 14 14 12 15 15 16 17 23 17 23 23 10 13 13 12 25 25 8 9 9 18 27 27 5 11 11 6 11 11 15 28 28 21 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 92.5641 117.9981 117.7556 107.6459 123.9565 128.3976 119.4616 115.7168 122.5359 109.5163 118.3454 132.1381 108.045 137.4042 114.5509 108.5372 113.7284 109.4579 110.3843 107.4006 107.1433 109.0221 142.4113 108.5667 106.2261 126.7505 127.0234 120.6695 123.0273 116.2568 110.9638 122.8948 126.1414 124.234 108.9955 126.7702 123.6868 110.169 126.1428 112.8992 119.1547 127.9461 109.9534 108.1996 100.3841 112.9171 113.5601 110.9913 109.7324 100.3063 108.354 113.5222 112.9646 111.1135 111.8314 111.3245 111.4491 107.0485 107.6954 107.2464 111.3999 111.7149 111.4939 107.0285 107.3033 107.6556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 18 18 12 12 19 19 16 16 16 20 20 17 17 17 10 10 24 24 9 9 24 24 14 14 14 26 26 26 11 11 26 26 7 7 14 14 7 7 13 13 7 7 15 15 7 7 12 12 8 8 17 17 23 23 8 8 16 16 23 23 1 1 10 10 10 10 27 27 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 18 18 16 16 19 19 19 17 17 20 20 20 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 10 13 15 28 5 11 21 29 30 6 11 22 31 32 13 14 13 14 12 15 12 15 16 17 23 16 17 23 4 9 4 9 12 25 12 25 4 8 4 8 1 13 1 13 18 27 18 27 2 5 2 5 2 5 3 6 3 6 3 6 9 25 9 25 1 28 1 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -0.0052 179.9754 0.0011 -179.9803 1.3325 -178.4648 75.2675 -48.4738 -164.8087 -2.358 177.2424 -76.664 163.5884 47.0961 0.0058 179.852 179.9497 -0.2042 -0.0199 179.9887 -179.9605 0.0481 127.4329 -109.2897 10.4974 -69.2949 53.9825 173.7695 -6.6678 175.7344 -168.7537 13.6486 0.0109 -179.9967 -179.8065 0.1858 -2.0576 175.4779 177.7469 -4.7176 -179.9853 0.0272 0.0083 -179.9793 179.9833 -0.0411 -0.0077 179.968 64.1802 -115.6106 -61.086 119.1232 -177.5724 2.6368 -4.2746 175.3136 117.9889 -62.4229 -125.3646 54.2236 179.9963 0.004 -0.023 179.9847 0.0034 179.9827 -179.9712 0.0081 51.1634 -68.5349 171.7738 172.1097 52.4114 -67.2799 -60.3986 179.9031 60.2118 69.5751 -50.0702 -170.5801 -179.1143 61.2404 -59.2695 -51.4437 -171.0889 68.4012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 228 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 11792 LenP2D= 36476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.08D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00182 0.00282 0.00557 0.00607 0.00733 0.00816 0.01077 0.01169 0.01578 0.01589 0.01641 0.01726 0.01765 0.01867 0.01904 0.02001 0.02006 0.02099 0.02247 0.02282 0.03862 0.03982 0.04388 0.04598 0.04761 0.05110 0.05245 0.05550 0.05565 0.05655 0.05678 0.05855 0.05879 0.06174 0.06674 0.11620 0.11633 0.13682 0.13760 0.14519 0.15254 0.15808 0.15997 0.16000 0.16000 0.16002 0.16016 0.16027 0.16065 0.16087 0.18157 0.18808 0.21831 0.21961 0.22593 0.22715 0.23406 0.23653 0.24509 0.24798 0.24836 0.24997 0.25022 0.25076 0.25096 0.25303 0.26585 0.27281 0.28302 0.29266 0.29507 0.30059 0.31020 0.31148 0.31390 0.33071 0.33125 0.33184 0.33233 0.33534 0.33622 0.33887 0.34011 0.34031 0.34064 0.35725 0.35741 0.35957 0.36021 0.36284 0.36403 0.36876 0.37336 0.38682 0.40520 0.42251 0.44350 0.44775 0.45391 0.46460 0.48630 0.51120 0.52021 0.53046 0.85998 0.97530 1.03200 RFO step: Lambda=-8.92126940D-08. 1 2 3 0.00214876 0.00000320 0.00000000 0.00000157 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.39904 3.43561 2.63773 2.83372 2.61694 2.83791 2.41720 2.35117 2.36268 2.64934 2.61607 1.93039 2.74936 2.62501 1.92824 2.67856 2.78308 2.69033 2.71376 2.91592 2.92047 2.08963 2.68581 2.05720 2.61957 2.06287 2.05761 2.89194 2.08599 2.08129 2.89113 2.08131 2.08664 2.08573 2.08385 2.08952 2.08379 2.08502 2.08966 1.55786 2.03535 2.02951 1.90544 2.11599 2.26175 2.11298 2.05306 2.10478 1.90085 2.03989 2.34244 1.86945 2.40573 2.00801 1.93031 2.00283 1.87169 1.89975 1.87814 1.87638 1.93181 2.44877 1.90260 1.84644 2.20937 2.22738 2.13462 2.10847 2.04006 1.94136 2.19189 2.14993 2.17753 1.89921 2.20630 2.17790 1.95225 2.15304 1.98574 2.05897 2.23848 1.93227 1.88716 1.80541 1.94715 1.96185 1.92376 1.92824 1.80258 1.89048 1.95995 1.94849 1.92771 1.93993 1.93531 1.91127 1.90238 1.88700 1.88655 1.93650 1.93593 1.91145 1.90176 1.88746 1.88949 0.00015 3.14025 -0.00006 -3.14109 0.00673 -3.11795 1.49372 -0.64421 -2.68425 -0.04494 3.09846 -1.48549 2.69835 0.65374 0.00075 3.14104 3.13788 -0.00502 -0.00077 3.14043 -3.13740 0.00379 2.22603 -1.90000 0.18283 -1.08290 1.07426 -3.12610 -0.06289 3.08798 -3.03221 0.11866 -0.00041 -3.14034 -3.14039 0.00287 0.00434 3.13680 -3.13897 -0.00651 3.14109 0.00051 -0.00021 -3.14079 -3.14101 -0.00007 0.00016 3.14110 1.04090 -2.08343 -1.17459 1.98426 3.08012 -0.04421 0.11160 -3.02822 2.28496 -0.85486 -1.96862 1.17475 -3.14017 -0.00027 -0.00006 3.13985 -0.00004 3.14092 -3.14100 -0.00004 0.98927 -1.12979 3.07305 3.09183 0.97277 -1.10757 -1.02015 -3.13921 1.06363 1.14978 -0.96659 -3.05108 -3.13117 1.03566 -1.04883 -0.95514 -3.07150 1.12719 0.00001 0.00002 -0.00006 0.00002 -0.00006 -0.00001 0.00005 -0.00010 -0.00010 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 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-0.00035 -0.00018 -0.00037 -0.00010 0.00007 -0.00012 3.39915 3.43573 2.63757 2.83381 2.61681 2.83788 2.41728 2.35104 2.36253 2.64938 2.61605 1.93040 2.74944 2.62484 1.92825 2.67858 2.78305 2.69033 2.71373 2.91596 2.92055 2.08957 2.68573 2.05716 2.61948 2.06285 2.05759 2.89186 2.08598 2.08128 2.89114 2.08128 2.08665 2.08570 2.08386 2.08951 2.08379 2.08499 2.08965 1.55785 2.03534 2.02953 1.90541 2.11569 2.26208 2.11306 2.05276 2.10496 1.90085 2.03986 2.34248 1.86947 2.40568 2.00804 1.93021 2.00281 1.87196 1.89965 1.87797 1.87649 1.93177 2.44881 1.90261 1.84644 2.20933 2.22741 2.13468 2.10836 2.04011 1.94141 2.19187 2.14990 2.17759 1.89924 2.20622 2.17784 1.95232 2.15302 1.98572 2.05880 2.23866 1.93211 1.88710 1.80530 1.94717 1.96197 1.92393 1.92810 1.80250 1.89048 1.96008 1.94842 1.92787 1.93996 1.93526 1.91143 1.90231 1.88699 1.88647 1.93628 1.93597 1.91169 1.90172 1.88743 1.88950 -0.00015 3.13958 0.00019 -3.14100 0.00644 -3.11819 1.49418 -0.64363 -2.68379 -0.04458 3.09908 -1.48553 2.69826 0.65352 0.00032 3.14066 3.13796 -0.00489 -0.00077 3.14027 -3.13797 0.00306 2.22689 -1.89937 0.18379 -1.08233 1.07460 -3.12543 -0.06279 3.08790 -3.03176 0.11893 0.00026 -3.13990 -3.13977 0.00326 0.00425 3.13689 -3.13901 -0.00637 3.14127 0.00093 0.00009 -3.14024 -3.14095 0.00004 0.00005 3.14104 1.04116 -2.08312 -1.17417 1.98474 3.08055 -0.04374 0.10857 -3.03099 2.28171 -0.85786 -1.97206 1.17156 -3.14048 -0.00035 -0.00073 3.13941 -0.00017 3.14096 -3.14118 -0.00004 0.98912 -1.12985 3.07301 3.09151 0.97254 -1.10778 -1.02014 -3.13911 1.06375 1.14954 -0.96666 -3.05133 -3.13151 1.03548 -1.04920 -0.95524 -3.07143 1.12707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000016 0.008427 0.002149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.812367e-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 R39 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 15 15 18 19 19 19 20 20 20 21 21 21 22 22 22 12 18 16 19 17 20 14 16 17 9 10 24 11 14 26 13 14 12 15 16 17 23 13 25 18 27 28 21 29 30 22 31 32 33 34 35 36 37 38 1.7987 1.818 1.3958 1.4995 1.3848 1.5018 1.2791 1.2442 1.2503 1.402 1.3844 1.0215 1.4549 1.3891 1.0204 1.4174 1.4727 1.4237 1.4361 1.543 1.5454 1.1058 1.4213 1.0886 1.3862 1.0916 1.0888 1.5303 1.1039 1.1014 1.5299 1.1014 1.1042 1.1037 1.1027 1.1057 1.1027 1.1033 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 12 16 17 9 9 10 11 11 14 7 7 13 7 7 12 8 8 8 16 16 17 1 1 10 9 9 12 4 4 8 10 10 18 2 2 5 3 3 6 1 1 15 2 2 2 21 21 29 3 3 3 22 22 31 19 19 19 33 33 34 20 20 20 36 36 37 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 18 19 20 10 24 24 14 26 26 13 14 14 12 15 15 16 17 23 17 23 23 10 13 13 12 25 25 8 9 9 18 27 27 5 11 11 6 11 11 15 28 28 21 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 89.259 116.6169 116.2823 109.1735 121.2374 129.5885 121.0648 117.6318 120.5953 108.9107 116.8773 134.2119 107.1117 137.838 115.0503 110.5985 114.7536 107.2401 108.8477 107.6095 107.5085 110.6845 140.3044 109.0111 105.793 126.5875 127.6194 122.3049 120.8063 116.8867 111.2319 125.5858 123.1822 124.7632 108.817 126.4119 124.7845 111.8555 123.3599 113.7743 117.9704 128.2553 110.7109 108.1264 103.4422 111.5636 112.4055 110.2232 110.4801 103.2803 108.3163 112.297 111.6404 110.4499 111.1495 110.8849 109.5078 108.9982 108.1172 108.0912 110.9532 110.9204 109.5179 108.9628 108.1437 108.2599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 18 18 12 12 19 19 16 16 16 20 20 17 17 17 10 10 24 24 9 9 24 24 14 14 14 26 26 26 11 11 26 26 7 7 14 14 7 7 13 13 7 7 15 15 7 7 12 12 8 8 17 17 23 23 8 8 16 16 23 23 1 1 10 10 10 10 27 27 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 12 12 18 18 16 16 19 19 19 17 17 20 20 20 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 10 13 15 28 5 11 21 29 30 6 11 22 31 32 13 14 13 14 12 15 12 15 16 17 23 16 17 23 4 9 4 9 12 25 12 25 4 8 4 8 1 13 1 13 18 27 18 27 2 5 2 5 2 5 3 6 3 6 3 6 9 25 9 25 1 28 1 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 0.0085 179.923 -0.0037 -179.9714 0.3854 -178.6456 85.5838 -36.9104 -153.7964 -2.5749 177.5284 -85.1121 154.6038 37.4565 0.0428 179.9683 179.787 -0.2874 -0.0438 179.9334 -179.76 0.2172 127.542 -108.8622 10.4754 -62.0456 61.5503 -179.1121 -3.6035 176.9284 -173.7329 6.7989 -0.0237 -179.9283 -179.931 0.1643 0.2488 179.7254 -179.8495 -0.3729 179.9713 0.029 -0.0118 -179.9541 -179.9669 -0.0042 0.0091 179.9718 59.6391 -119.3718 -67.2993 113.6899 176.4776 -2.5332 6.3942 -173.5042 130.9186 -48.9798 -112.7934 67.3082 -179.9187 -0.0153 -0.0033 179.9001 -0.0022 179.9615 -179.9659 -0.0022 56.6809 -64.7322 176.0727 177.1489 55.7358 -63.4593 -58.4506 -179.8637 60.9413 65.8773 -55.3815 -174.8139 -179.4026 59.3387 -60.0937 -54.7255 -175.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2251999999998 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10.321747 4.202673 6.361192 10.592323 2.166735 8.146625 1.105728 9.401478 6.246217 8.930487 6.454835 5.366271 11.105329 11.540129 2.549193 2.543960 8.407102 7.885519 1.788808 1.787708 0.000000 9.813679 5.927710 2.802930 5.352070 6.212286 2.892699 7.219699 5.016221 6.467729 8.271743 4.326264 8.262619 7.195496 5.439272 9.483659 5.469351 3.036444 10.300791 7.240967 2.182467 8.408466 1.102692 4.358175 7.133083 7.160783 5.392343 9.871342 11.302298 7.319093 7.396285 3.111754 2.515715 8.524321 8.467477 9.347694 0.000000 8.547480 6.337343 2.719036 5.019549 6.942946 4.027303 6.258294 4.801742 5.639200 7.134555 4.642515 7.128667 6.244782 4.957184 8.239362 6.016446 3.602684 8.979421 7.768816 2.182548 8.753311 1.103344 4.768882 6.263712 6.304903 5.054927 8.640002 9.926037 8.078258 7.893353 2.552115 3.108057 8.646603 8.830435 9.763418 1.795552 0.000000 9.974549 6.851120 3.444673 6.568352 7.600347 4.169656 7.941253 5.988666 7.185225 8.785080 5.571693 8.627969 7.653364 6.434496 9.918719 6.697498 4.191206 10.569580 8.135222 2.166544 9.325766 1.105803 5.825289 7.998117 7.522387 6.112632 10.373852 11.508856 8.353363 8.078134 2.536781 2.557692 9.300621 9.547024 10.238817 1.788338 1.790179 0.000000 0.3471466 0.1238698 0.1064966 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= 249 249 249 250 250 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 11695 LenP2D= 36040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.12D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 246 246 246 247 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1424.88546930183 -1424.66506322776 0.220406074072 -1425.18741696389 -0.522353736125 -1425.17013736698 0.017279596907 -1425.34839500419 -0.178257637211 -1425.41267315636 -0.064278152173 -1425.41405961024 -0.001386453882 -1425.41458899197 -0.000529381722 -1425.41463347602 -0.000044484054 -1425.41472240193 -0.000088925905 -1425.41472100654 0.000001395390 -1425.41472304421 -0.000002037679 -1425.41472304053 0.000000003684 -1425.41472314554 -0.000000105013 -1425.41472314792 -0.000000002379 -1425.41472314841 -0.000000000491 -1425.41472314841 0.000000000003 -1425.41472314836 0.000000000055 -1425.41472315 18 1.420840504485e+03 -7.161307587952e+03 2.408483178920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.89887133e-01 1.73987914e-01 1.54418085e+00 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 16 8 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 -0.016997303 0.018574305 0.044201264 -0.008782345 -0.010845579 0.016914926 -0.016295827 0.008145426 0.005071520 0.003901082 -0.030189535 -0.065949181 0.029667259 0.029974671 -0.058054682 0.064717073 -0.024086670 -0.015222243 0.008451417 0.006054040 0.017477050 0.002417680 -0.003389015 -0.004117766 0.001152748 -0.003090413 -0.006292020 -0.008515977 0.001005471 0.001570898 -0.004561982 -0.002606477 -0.020365873 0.000457409 -0.011724924 -0.029133256 0.003981884 -0.001825738 -0.004269174 -0.000305113 0.029643494 0.058801714 0.026015545 -0.009924322 -0.021712116 -0.022752318 -0.034828817 0.034199410 -0.049426051 0.024810878 0.004055157 -0.015403945 0.003548340 0.006950032 0.005195456 -0.001570026 0.009580912 -0.003153656 0.004215878 0.009980256 -0.004008092 0.009249561 -0.007187397 0.001993139 -0.010427763 -0.006407444 -0.003354304 0.009089786 0.021508406 0.003559932 -0.004122995 -0.009609977 0.007669301 0.002806699 0.007909081 -0.002409381 0.000430285 -0.000363788 -0.006614395 -0.001707339 -0.005095718 -0.006630529 0.001221178 0.002186773 0.000536061 0.002561565 0.000774742 0.003919913 0.006392430 -0.002483232 0.004848672 -0.006070667 0.002067618 0.000267700 -0.002408831 0.001503534 -0.003031027 -0.001247324 0.004284760 0.001558008 -0.000875503 -0.001155458 0.003485364 0.003729291 0.002585092 0.002122086 0.001086604 -0.000074920 -0.004681821 0.001369634 0.000974792 0.001006336 -0.002967597 0.004896308 0.065949181 0.017399828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1425.43712890744 -1425.43724939692 -0.000120489472 -1425.43724803968 0.000001357233 -1425.43748245198 -0.000234412299 -1425.43747961723 0.000002834749 -1425.43748316404 -0.000003546812 -1425.43748314306 0.000000020985 -1425.43748317175 -0.000000028691 -1425.43748317829 -0.000000006537 -1425.43748317838 -0.000000000095 -1425.43748317846 -0.000000000075 -1425.43748317843 0.000000000030 -1425.43748318 12 1.419710703589e+03 -7.104451291036e+03 2.380770594094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -88.121990 -18.819397 -18.818779 -18.776416 -18.771346 -18.742373 -14.057325 -14.041063 -10.044752 -10.042161 -10.015878 -9.977459 -9.966814 -9.965959 -9.954075 -9.953541 -9.940031 -9.936103 -9.926501 -9.923046 -9.902506 -9.899524 -7.723017 -5.745313 -5.740628 -5.733687 -1.024338 -1.017546 -0.957815 -0.946149 -0.943273 -0.914031 -0.863430 -0.800865 -0.737085 -0.721854 -0.710766 -0.693819 -0.678869 -0.658933 -0.610731 -0.595832 -0.582791 -0.554630 -0.546245 -0.524812 -0.524132 -0.506776 -0.493774 -0.478153 -0.470638 -0.447328 -0.441428 -0.427941 -0.416895 -0.412614 -0.412032 -0.404353 -0.402334 -0.397313 -0.392296 -0.389930 -0.375601 -0.364635 -0.360827 -0.357782 -0.352521 -0.351441 -0.347718 -0.342369 -0.333966 -0.329031 -0.316311 -0.308757 -0.305794 -0.303770 -0.270920 -0.267383 -0.259503 -0.256191 -0.247244 -0.221286 -0.217677 -0.208819 -0.193990 -0.078810 -0.065285 -0.053508 -0.029891 -0.007107 0.027076 0.029174 0.043055 0.046633 0.055268 0.058830 0.076530 0.082959 0.089988 0.096204 0.098891 0.113132 0.113658 0.123784 0.129490 0.133940 0.140074 0.143210 0.149772 0.152697 0.159141 0.161936 0.163951 0.180508 0.181076 0.185559 0.187031 0.192138 0.193949 0.197973 0.206057 0.215343 0.233606 0.238998 0.250090 0.254195 0.254605 0.257811 0.260471 0.265023 0.270682 0.274696 0.281693 0.282539 0.285426 0.294519 0.298299 0.299886 0.304662 0.307162 0.325345 0.344751 0.346087 0.349569 0.353346 0.356931 0.368365 0.375875 0.379536 0.386116 0.391790 0.394852 0.405737 0.424678 0.430155 0.435303 0.443347 0.446243 0.453171 0.458286 0.463876 0.477842 0.494129 0.502411 0.506809 0.514446 0.522871 0.536837 0.544310 0.549078 0.569140 0.583354 0.596347 0.601218 0.627818 0.636733 0.644098 0.657450 0.683532 0.695139 0.710445 0.722945 0.731708 0.747634 0.771864 0.780715 0.792028 0.801648 0.813310 0.824652 0.827583 0.832483 0.846618 0.863109 0.868519 0.881643 0.892531 0.899652 0.907599 0.913717 0.929084 0.957657 0.961671 0.968372 0.986794 0.991985 1.008724 1.024591 1.032967 1.058701 1.071470 1.073363 1.076960 1.083589 1.089203 1.105629 1.126245 1.135637 1.139409 1.152232 1.156545 1.234076 1.242486 1.259031 1.289376 1.333950 1.374498 1.472502 1.558237 1.654686 1.669418 1.700574 1.748272 1.752908 5.087880 5.111351 5.217996 7.473290 22.286907 22.362031 22.441821 22.470730 22.481752 22.487182 22.494221 22.558782 22.603310 22.605909 22.613748 22.629971 22.684358 22.744683 31.485763 31.506916 41.484851 41.493797 41.535742 41.541799 41.566653 191.743281 121.096003 29.115848 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74106 1.22732 0.97826 1.00658 1.09430 0.85537 1.78952 1.80580 1.79987 0.21175 0.20957 0.21012 0.59103 0.79562 0.72464 0.31210 0.80109 0.61643 1.13241 0.85928 0.95011 0.89702 1.20514 1.09492 1.11372 0.43210 0.30622 0.29029 1.13242 0.85926 0.95367 0.89169 1.19338 1.12093 1.09739 0.38073 0.33532 0.29060 1.13252 0.85920 0.97014 0.86871 1.29729 1.04728 1.03148 0.46741 0.36313 0.26721 1.13255 0.85911 0.98046 0.85183 1.05365 1.18949 1.12845 0.33250 0.37846 0.29604 1.13254 0.85913 0.97793 0.85250 1.05025 1.15322 1.17149 0.22517 0.38846 0.41116 1.15912 0.83112 0.82820 0.73887 0.96839 1.11076 1.04211 0.12951 0.38361 0.25455 1.15911 0.83117 0.82073 0.71737 0.93697 1.15722 1.02870 0.09498 0.42734 0.20580 1.17431 0.81409 0.75484 0.36568 0.85143 0.87516 0.86736 -0.06549 0.15782 -0.02831 1.17430 0.81415 0.76128 0.24781 0.88442 0.85512 0.86675 -0.07156 0.14966 0.00725 1.17425 0.81397 0.72643 0.69007 0.79356 0.87034 0.97604 -0.03749 0.06785 0.19412 1.17430 0.81402 0.73801 0.65343 0.89541 0.86262 0.86332 -0.09000 0.24442 0.12290 1.17428 0.81418 0.74079 0.54526 0.89518 0.84659 0.90090 0.05517 0.21842 0.15074 1.17449 0.81399 0.78826 0.22277 0.89449 0.77675 0.83390 0.11957 0.14468 0.08728 1.17433 0.81424 0.74826 0.48089 0.88890 0.83876 0.90535 0.04859 0.20227 0.11984 1.17465 0.81390 0.80519 0.24898 0.79084 0.84315 0.79627 0.11674 0.08076 0.05445 1.17464 0.81393 0.80643 0.25309 0.83961 0.81021 0.78469 0.07717 0.10453 0.09749 1.17446 0.81417 0.75401 0.65491 0.93029 0.82404 0.82416 0.16717 0.24838 0.09565 1.17445 0.81419 0.75202 0.60666 0.86984 0.72703 0.97384 0.12187 0.03445 0.18385 1.17446 0.81419 0.75234 0.60843 0.95764 0.77417 0.83764 0.16854 0.04362 0.12748 1.17422 0.81441 0.72762 0.67613 0.90674 0.87635 0.93689 0.18295 0.13813 0.22821 1.17422 0.81441 0.72778 0.67686 0.93863 0.86382 0.91828 0.22664 0.12048 0.19934 0.49415 0.18434 0.47951 0.17428 0.51308 0.24260 0.49055 0.17619 0.50968 0.23570 0.50728 0.23211 0.50988 0.24842 0.51573 0.25767 0.51578 0.25914 0.51009 0.25201 0.50876 0.26758 0.50797 0.23824 0.50648 0.27115 0.50805 0.23953 0.50797 0.25840 0.50662 0.27414 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O 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 0.229591 -0.281211 -0.255381 -0.304357 -0.202551 -0.221848 -0.446259 -0.379401 0.233108 0.310832 -0.269124 -0.278421 -0.341502 0.143797 -0.221419 0.275070 0.238217 -0.487238 -0.258207 -0.258506 -0.661640 -0.660461 0.321518 0.346214 0.244314 0.333260 0.254617 0.260603 0.241700 0.226603 0.225075 0.237897 0.223656 0.253795 0.222371 0.252412 0.233634 0.219242 0.00000 -8.43335559e-01 1.88119082e-01 1.60949295e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1435 0.4782 4.0909 4.6432 -131.1347 -122.0375 -135.2531 7.9538 19.5693 0.8932 -1.6596 7.4376 -5.7780 7.9538 19.5693 0.8932 -5.9743 -62.1209 -43.6788 116.3085 2.9412 -25.9628 46.7992 -35.4696 15.1531 -5.5103 -8687.5388 -2734.3030 -1136.0935 462.0737 279.7328 366.4055 45.6650 63.6102 73.0983 -2047.1839 -1750.7864 -640.7698 140.6999 84.6659 64.6407 0 -1425.4374832 4.834E-9 3.007E-5 -1.2338738,5.5296613,-4.2957875,5.9134366,14.5492704,0.664038 C01 [X(C14H16N2O5S1)] -0.8433356 0.1881191 1.609493 @ -0.000006105 0.000002489 0.000026770 -0.000036995 -0.000039386 -0.000052502 0.000037805 0.000017145 -0.000031417 -0.000007105 -0.000028011 -0.000046691 -0.000055805 -0.000041339 0.000068408 -0.000097193 0.000015701 0.000008581 -0.000065675 0.000019256 -0.000028401 -0.000083113 -0.000023399 -0.000039533 0.000023945 -0.000017217 -0.000001597 0.000011038 -0.000001771 0.000012729 -0.000031438 -0.000008696 -0.000018198 0.000038478 -0.000022977 0.000013121 -0.000026357 0.000027262 -0.000001608 0.000049258 0.000046474 0.000088974 -0.000006033 0.000031955 0.000025384 0.000080815 0.000070558 -0.000006496 0.000059711 -0.000050365 0.000047317 -0.000005933 -0.000027183 -0.000071339 0.000036935 0.000046901 0.000004434 0.000010743 0.000002963 0.000011555 0.000009047 -0.000028224 0.000024425 -0.000015905 -0.000009296 0.000015513 0.000019863 0.000017310 -0.000003166 0.000035714 -0.000008458 0.000007478 -0.000001550 0.000005474 -0.000014848 0.000024336 0.000001365 0.000002324 0.000003639 0.000001137 0.000003537 0.000009114 0.000011846 0.000015933 -0.000006524 -0.000005098 -0.000008669 -0.000008192 -0.000016036 0.000001619 -0.000008602 0.000012000 -0.000016557 0.000005357 -0.000005082 -0.000006130 0.000005239 0.000000324 -0.000007477 -0.000000211 -0.000000114 -0.000002968 -0.000004693 0.000001833 -0.000007782 -0.000001078 0.000009170 0.000000715 0.000006129 -0.000000564 0.000000304 0.000001342 -0.000007948 -0.000013743 308.2251999999998 AuxInfo=1/0/N:21,22,19,20,15,18,13,10,9,12,11,14,16,17,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(13,14)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:38SOOO1O1O1NNC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8;s1s10;s9s12;s4s8s9;s10;s2s5s11;s3s6s11;s1s15;s2;s3;s19;s20;s11;s7;s13;s8;s15;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000292179 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H16N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2251999999998 0 1 AuxInfo=1/0/N:21,22,19,20,15,18,13,10,9,12,11,14,16,17,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(13,14)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:38SOOO1O1O1NNC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8;s1s10;s9s12;s4s8s9;s10;s2s5s11;s3s6s11;s1s15;s2;s3;s19;s20;s11;s7;s13;s8;s15;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-575.inp" -scrdir="/scratch/" chk=000292179-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 000292179 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 32 16 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 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 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 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| 0.000179 0.000055 0.106081 0.027893 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.634290e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1878.5324836978 260 604 260 85 85 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2251999999998 AuxInfo=1/0/N:21,22,19,20,15,18,13,10,9,12,11,14,16,17,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(13,14)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:38SOOO1O1O1NNC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8;s1s10;s9s12;s4s8s9;s10;s2s5s11;s3s6s11;s1s15;s2;s3;s19;s20;s11;s7;s13;s8;s15;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.084614 0.000000 7.595476 3.656408 0.000000 6.386161 4.901222 4.033147 0.000000 9.170760 2.340252 4.681121 4.507849 0.000000 9.554582 3.409566 2.335900 4.817944 3.612520 0.000000 3.888159 6.382761 5.495277 2.765813 6.636871 7.027308 0.000000 6.127812 2.838487 2.674354 2.337715 3.463840 3.695357 3.698132 0.000000 4.061619 5.056005 4.384542 2.394719 5.585951 5.942295 1.401972 2.439031 0.000000 2.659157 7.230296 6.413215 4.133643 7.740152 8.144262 1.384362 4.708722 2.270868 0.000000 7.581271 2.391381 2.428901 2.829195 2.491611 2.465083 4.924748 1.454898 3.797444 6.056900 0.000000 1.798695 6.637131 6.068303 4.596988 7.541097 7.919438 2.258995 4.431544 2.263997 1.423659 5.875886 0.000000 3.031400 5.235546 4.818538 3.765956 6.247117 6.590063 2.294061 3.097369 1.417432 2.316259 4.551123 1.421267 0.000000 5.518568 4.168802 3.502968 1.279125 4.361552 4.674822 2.449767 1.389097 1.472742 3.637786 2.476290 3.726632 2.662590 0.000000 2.694229 8.650502 7.766092 5.374326 9.112785 9.535940 2.631724 6.140309 3.701283 1.436059 7.471551 2.412545 3.635659 5.026316 0.000000 8.301684 1.395826 3.576862 4.009027 1.244186 2.946534 5.961469 2.465223 4.777129 7.007513 1.543037 6.686767 5.326571 3.600741 8.422483 0.000000 8.307166 2.933585 1.384823 3.841944 3.471530 1.250274 5.847164 2.527463 4.723852 6.922804 1.545445 6.671119 5.347172 3.522892 8.321005 2.511995 0.000000 1.818047 9.148971 8.397487 6.462611 9.876952 10.296116 3.704193 6.846223 4.471215 2.329314 8.254889 2.540869 3.957164 5.910055 1.386219 9.115687 9.053769 0.000000 8.996767 1.499541 5.086009 6.208305 2.795290 4.542463 7.593009 4.234461 6.285240 8.357972 3.798240 7.681496 6.330279 5.496434 9.742768 2.464238 4.318865 10.153743 0.000000 8.585733 4.790050 1.501758 5.353939 5.878597 2.781994 6.716745 4.172268 5.694891 7.553749 3.823728 7.186658 6.027754 4.919722 8.833055 4.832973 2.452497 9.407040 6.087715 0.000000 8.538593 2.492735 6.067135 6.410360 3.363684 5.810568 7.427738 4.591533 6.206380 8.058682 4.516138 7.353021 6.130711 5.647378 9.361348 3.231004 5.390004 9.693212 1.530350 7.228638 0.000000 9.213470 5.971903 2.490720 5.482362 6.627094 3.355466 6.973800 4.937487 6.192636 7.890384 4.519198 7.771191 6.749431 5.365562 9.075427 5.721332 3.211908 9.783811 7.321549 1.529919 8.448237 0.000000 7.972046 3.324885 3.089299 2.325049 2.617023 2.816987 4.859557 2.071981 3.975546 6.128006 1.105783 6.199992 4.997520 2.511341 7.484023 2.153162 2.153928 8.417787 4.602269 4.386652 5.220959 4.743662 0.000000 4.813009 6.748299 5.738510 2.444677 6.675754 7.066392 1.021520 4.010860 2.120000 2.182282 5.028541 3.261376 3.258939 2.634562 3.104857 6.125496 5.964599 4.361920 7.985559 6.942400 7.874683 7.012512 4.737117 0.000000 3.481595 4.656916 4.560739 4.339065 6.025758 6.323288 3.345982 3.037128 2.243587 3.372930 4.428143 2.256988 1.088623 3.098591 4.624730 5.018087 5.112875 4.748528 5.663143 5.724490 5.495304 6.662387 5.090469 4.269650 0.000000 5.735951 2.635550 2.728401 3.247585 3.916775 4.036143 4.002324 1.020382 2.614088 4.765078 2.129539 4.184379 2.767834 2.100859 6.192412 2.790192 2.865300 6.702887 3.965690 4.135412 4.287133 5.141190 2.988430 4.528232 2.374079 0.000000 3.744696 9.383352 8.385425 5.657168 9.632173 10.064352 3.097734 6.776790 4.373372 2.253528 8.021340 3.448520 4.562906 5.545630 1.091622 9.022477 8.885954 2.183948 10.503746 9.437252 10.133809 9.530564 7.894706 3.231094 5.598517 6.958270 0.000000 2.519475 10.207629 9.444002 7.508406 10.945590 11.373018 4.742902 7.934161 5.558651 3.386832 9.343701 3.596367 5.017504 6.992524 2.230756 10.194975 10.130420 1.088839 11.181330 10.409995 10.672740 10.759374 9.497908 5.324990 5.755651 7.774363 2.658485 0.000000 9.937963 2.120634 5.501017 6.540868 2.479497 4.470884 8.228570 4.792433 6.972137 9.103959 4.056525 8.542324 7.183269 6.015937 10.497775 2.580107 4.514799 11.002650 1.103858 6.433391 2.191395 7.552459 4.684212 8.508967 6.600659 4.715881 11.194174 12.045039 0.000000 9.244415 2.056573 5.216776 6.935264 3.781691 4.803748 8.172814 4.790552 6.810514 8.847996 4.420357 8.040762 6.687958 6.120841 10.228727 3.282118 4.636831 10.535517 1.101369 6.019671 2.199967 7.371129 5.339862 8.644835 5.889805 4.340812 11.051942 11.545103 1.808877 0.000000 8.125385 5.189388 2.056264 5.813449 6.585610 3.767980 6.737374 4.498446 5.713967 7.394246 4.462612 6.891028 5.812175 5.204419 8.618633 5.448325 3.271494 9.051193 6.450736 1.101381 7.502512 2.198253 5.135748 7.091631 5.431010 4.247231 9.291677 10.011775 6.944192 6.262126 0.000000 9.426028 4.637915 2.125274 6.044684 5.751128 2.462087 7.594767 4.675394 6.489903 8.459817 4.072650 8.028204 6.790698 5.613299 9.780151 4.781330 2.575924 10.335105 5.768036 1.104203 7.058587 2.192239 4.692022 7.821437 6.377685 4.602663 10.408771 11.351356 6.004277 5.598623 1.811662 0.000000 7.633565 2.736228 5.973583 6.315530 4.047339 6.141660 6.937086 4.394078 5.704851 7.411905 4.652219 6.577103 5.411765 5.389847 8.676933 3.641108 5.532527 8.888583 2.186095 7.155062 1.103719 8.430029 5.447965 7.503451 4.694201 3.899750 9.515365 9.839662 3.110188 2.552333 7.278637 7.098768 0.000000 8.494533 2.795746 6.236643 5.919829 2.893255 5.891136 7.045257 4.428949 5.936851 7.756976 4.333641 7.218965 6.049051 5.309468 9.034238 3.046681 5.443967 9.476544 2.182010 7.513074 1.102724 8.598764 4.836776 7.390247 5.590670 4.341429 9.723443 10.460281 2.519805 3.112428 7.879126 7.423480 1.796279 0.000000 9.389555 3.446023 7.062078 7.491712 4.169119 6.666128 8.474624 5.695440 7.271844 9.054182 5.564303 8.306858 7.129879 6.747131 10.321747 4.202672 6.361193 10.592324 2.166735 8.146624 1.105729 9.401477 6.246217 8.930487 6.454836 5.366271 11.105329 11.540129 2.549193 2.543959 8.407102 7.885519 1.788808 1.787709 0.000000 9.813679 5.927710 2.802931 5.352071 6.212287 2.892699 7.219699 5.016221 6.467729 8.271744 4.326265 8.262619 7.195496 5.439272 9.483659 5.469352 3.036445 10.300791 7.240968 2.182468 8.408466 1.102692 4.358175 7.133083 7.160783 5.392343 9.871342 11.302297 7.319094 7.396286 3.111754 2.515716 8.524321 8.467478 9.347694 0.000000 8.547480 6.337343 2.719036 5.019549 6.942946 4.027303 6.258293 4.801742 5.639199 7.134555 4.642515 7.128666 6.244782 4.957184 8.239361 6.016446 3.602683 8.979421 7.768815 2.182547 8.753310 1.103344 4.768882 6.263712 6.304903 5.054927 8.640002 9.926037 8.078258 7.893353 2.552115 3.108057 8.646602 8.830434 9.763417 1.795552 0.000000 9.974549 6.851120 3.444673 6.568352 7.600348 4.169656 7.941252 5.988665 7.185224 8.785080 5.571693 8.627968 7.653364 6.434495 9.918718 6.697499 4.191205 10.569580 8.135221 2.166544 9.325765 1.105803 5.825289 7.998117 7.522387 6.112631 10.373852 11.508856 8.353363 8.078134 2.536780 2.557693 9.300621 9.547023 10.238817 1.788337 1.790178 0.000000 C14H16N2O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2251999999998 AuxInfo=1/0/N:21,22,19,20,15,18,13,10,9,12,11,14,16,17,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(13,14)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:38SOOO1O1O1NNC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8;s1s10;s9s12;s4s8s9;s10;s2s5s11;s3s6s11;s1s15;s2;s3;s19;s20;s11;s7;s13;s8;s15;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3471466 0.1238698 0.1064966 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= 14196 NPrTT= 72140 LenC2= 11695 LenP2D= 36040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.12D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 246 247 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1424.90058078661 -1424.51632146553 0.384259321075 -1425.16468628963 -0.648364824095 -1425.12225940187 0.042426887754 -1425.38668862043 -0.264429218554 -1425.43461675458 -0.047928134148 -1425.43681979279 -0.002203038213 -1425.43740072490 -0.000580932112 -1425.43745983276 -0.000059107858 -1425.43746572465 -0.000005891895 -1425.43748234586 -0.000016621206 -1425.43748098134 0.000001364521 -1425.43748274745 -0.000001766113 -1425.43748280279 -0.000000055334 -1425.43748287418 -0.000000071391 -1425.43748287987 -0.000000005696 -1425.43748288028 -0.000000000408 -1425.43748288033 -0.000000000049 -1425.43748288028 0.000000000050 -1425.43748288 19 1.419710693858e+03 -7.104451019047e+03 2.380770358611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540487. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 6.91D+02 2.05D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.22D+02 3.10D+00. 114 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 7.68D-01 1.09D-01. 114 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 8.23D-04 3.33D-03. 87 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.82D-07 5.36D-05. 14 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.45D-11 4.73D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 4.06D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 560 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.382 -3.460 156.271 15.867 17.154 176.569 529.964 -5.108 226.956 66.505 59.802 400.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3326.300S 2018-04-10T08:32:32.000+02:00 -88.12200 -18.81938 -18.81878 -18.77641 -18.77134 -18.74237 -14.05733 -14.04107 -10.04475 -10.04216 -10.01588 -9.97746 -9.96681 -9.96595 -9.95408 -9.95355 -9.94004 -9.93611 -9.92651 -9.92305 -9.90250 -9.89952 -7.72302 -5.74532 -5.74063 -5.73369 -1.02434 -1.01755 -0.95782 -0.94615 -0.94327 -0.91403 -0.86343 -0.80087 -0.73709 -0.72186 -0.71076 -0.69382 -0.67887 -0.65894 -0.61073 -0.59583 -0.58279 -0.55463 -0.54625 -0.52481 -0.52413 -0.50678 -0.49377 -0.47815 -0.47064 -0.44733 -0.44143 -0.42794 -0.41689 -0.41261 -0.41204 -0.40435 -0.40233 -0.39731 -0.39230 -0.38993 -0.37560 -0.36463 -0.36083 -0.35778 -0.35252 -0.35144 -0.34772 -0.34237 -0.33397 -0.32903 -0.31632 -0.30876 -0.30580 -0.30377 -0.27091 -0.26738 -0.25951 -0.25619 -0.24724 -0.22129 -0.21768 -0.20882 -0.19399 -0.07881 -0.06529 -0.05350 -0.02989 -0.00711 0.02708 0.02917 0.04305 0.04664 0.05527 0.05883 0.07653 0.08295 0.08999 0.09621 0.09890 0.11312 0.11365 0.12377 0.12948 0.13394 0.14004 0.14321 0.14979 0.15267 0.15912 0.16193 0.16394 0.18049 0.18107 0.18556 0.18703 0.19213 0.19392 0.19797 0.20604 0.21533 0.23361 0.23900 0.25010 0.25420 0.25460 0.25783 0.26042 0.26502 0.27068 0.27467 0.28169 0.28254 0.28540 0.29451 0.29831 0.29987 0.30464 0.30713 0.32531 0.34473 0.34608 0.34959 0.35334 0.35692 0.36838 0.37585 0.37952 0.38610 0.39178 0.39487 0.40577 0.42466 0.43016 0.43530 0.44334 0.44622 0.45317 0.45828 0.46386 0.47784 0.49416 0.50244 0.50683 0.51443 0.52285 0.53682 0.54430 0.54907 0.56914 0.58335 0.59634 0.60121 0.62781 0.63674 0.64410 0.65746 0.68356 0.69514 0.71046 0.72293 0.73171 0.74762 0.77185 0.78072 0.79202 0.80164 0.81334 0.82465 0.82756 0.83247 0.84659 0.86310 0.86850 0.88164 0.89252 0.89965 0.90758 0.91371 0.92910 0.95765 0.96167 0.96834 0.98677 0.99195 1.00871 1.02459 1.03296 1.05871 1.07147 1.07337 1.07697 1.08359 1.08921 1.10561 1.12624 1.13560 1.13941 1.15221 1.15650 1.23406 1.24250 1.25902 1.28937 1.33393 1.37450 1.47245 1.55824 1.65468 1.66943 1.70057 1.74828 1.75292 5.08787 5.11134 5.21798 7.47328 22.28690 22.36203 22.44182 22.47074 22.48176 22.48719 22.49421 22.55877 22.60332 22.60592 22.61374 22.62997 22.68435 22.74468 31.48576 31.50691 41.48485 41.49380 41.53574 41.54180 41.56665 191.74327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O 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 0.229634 -0.281218 -0.255403 -0.304347 -0.202482 -0.221868 -0.446181 -0.379321 0.233077 0.310792 -0.268992 -0.278488 -0.341433 0.143694 -0.221347 0.274915 0.238114 -0.487294 -0.258236 -0.258097 -0.661573 -0.660661 0.321498 0.346214 0.244266 0.333242 0.254606 0.260622 0.241719 0.226598 0.224997 0.237788 0.223648 0.253800 0.222351 0.252450 0.233661 0.219258 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 22 S O O O O O N N C C C C C C C C C C C C C C 0.229634 -0.281218 -0.255403 -0.304347 -0.202482 -0.221868 -0.099967 -0.046079 0.233077 0.310792 0.052506 -0.278488 -0.097167 0.143694 0.033259 0.274915 0.238114 -0.226672 0.210080 0.204687 0.038226 0.044708 0.00000 -8.20242104e-01 5.71003173e-02 -1.63163745e+00 2.97382016e+02 -3.45965400e+00 1.56270830e+02 1.58673766e+01 1.71539734e+01 1.76568980e+02 -12.7852 -5.0876 -0.0013 0.0009 0.0013 2.5990 5.9223 16.0737 21.3936 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.2246 15.6900 21.2941 29.1019 38.5728 47.0390 59.5616 68.7899 80.5581 99.7756 107.0446 128.7237 148.4793 197.3672 214.8725 222.8788 238.6006 254.1311 268.1527 280.2339 309.8591 313.6032 335.5297 363.6014 408.7890 439.3411 468.8066 486.0547 533.3377 541.7622 556.8907 557.9537 591.5126 612.7171 654.3318 660.9681 679.6949 690.8641 707.3064 714.4409 732.2076 737.3381 750.8183 794.2918 800.3940 802.5818 812.3152 816.6978 823.9200 867.9099 911.7334 914.7505 961.9880 1012.7995 1016.5858 1035.8282 1072.3900 1094.9804 1095.8194 1097.7299 1139.3258 1156.0058 1156.9451 1167.2319 1186.1449 1217.2717 1230.2516 1255.8248 1275.4685 1275.9692 1280.7826 1303.9100 1353.1489 1353.8756 1379.1582 1389.5730 1391.8525 1392.5676 1409.3796 1456.9543 1459.7171 1463.8322 1464.8094 1465.4247 1483.9299 1484.8385 1486.6728 1521.9583 1553.3679 1581.1819 1628.8025 1666.9558 2994.3456 2995.1367 3031.2819 3034.4362 3041.9695 3089.1411 3090.6754 3096.2878 3096.5843 3122.5160 3122.5706 3186.4030 3216.0934 3236.8573 3568.0706 3573.5055 4.0288 4.6634 5.6013 4.3114 4.1070 3.9172 6.1326 5.1990 4.6087 4.7585 7.4132 5.0472 4.2812 2.0814 1.4326 3.9400 2.2973 3.9928 3.5302 5.0118 3.2297 3.2249 9.9618 4.9509 4.3605 3.5346 3.9195 5.3753 11.2478 3.5985 4.5001 2.0201 3.9162 5.7075 4.5327 1.8360 1.1498 5.0682 6.0613 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