Gaussian 09 GINC-KIMIK2131 CBGUSER 000065890 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.24129999999985 0 1 AuxInfo=1/0/N:15,8,10,9,14,12,11,16,17,13,7,3,4,5,6,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1/rA:30SSOO1OO1N2CCCC3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2;s7s11;s1s2s7;s11;s12;s3s4s10;s5s6s14;s8;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19104.inp" -scrdir="/scratch/" chk=000065890.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065890 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 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 14 14 14 15 15 15 9 13 11 13 16 29 16 17 30 17 12 13 9 10 18 19 20 21 16 22 23 12 14 15 17 24 25 26 27 28 1.8157 1.7895 1.7149 1.6957 1.3562 0.981 1.2242 1.3565 0.981 1.2248 1.3812 1.2948 1.5253 1.5254 1.0978 1.0979 1.0955 1.0955 1.5069 1.0954 1.0955 1.3792 1.4767 1.4773 1.5154 1.0956 1.0954 1.0947 1.0948 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 16 17 12 9 9 9 10 10 18 1 1 1 8 8 20 8 8 8 16 16 22 2 2 12 7 7 11 1 1 2 11 11 11 17 17 24 12 12 12 26 26 27 3 3 4 5 5 6 1 2 3 5 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 13 13 29 30 13 10 18 19 18 19 19 8 20 21 20 21 21 16 22 23 22 23 23 12 14 14 11 15 15 2 7 7 17 24 25 24 25 25 26 27 28 27 28 28 4 10 10 6 14 14 101.4285 88.0798 111.9162 111.9113 107.3928 110.9244 110.1529 109.8755 109.3633 109.4757 106.9624 110.7076 109.0461 109.0308 109.8647 109.8404 108.3052 110.9059 110.1614 110.0065 108.1457 108.375 109.1931 109.5954 120.2783 130.1262 115.9099 118.083 126.0071 121.2198 119.7582 119.0221 110.1382 111.4845 110.3465 108.4037 108.1947 108.1786 110.7741 111.1565 110.5822 107.7916 108.5292 107.8934 123.4435 112.583 123.9697 123.1581 112.9915 123.8092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 13 13 11 11 29 29 30 30 13 13 12 12 10 10 10 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 8 8 22 22 23 23 2 2 14 14 2 2 2 12 12 12 7 7 7 11 11 11 11 11 24 24 25 25 1 1 1 1 1 2 2 2 2 3 3 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 9 9 9 13 13 11 11 13 13 16 16 17 17 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 8 20 21 2 7 12 14 1 7 4 10 6 14 11 15 1 2 1 20 21 1 20 21 1 20 21 16 22 23 16 22 23 16 22 23 3 4 3 4 3 4 7 15 7 15 17 24 25 17 24 25 26 27 28 26 27 28 5 6 5 6 5 6 179.999 59.0142 -59.0563 179.991 -0.003 -0.001 -179.9632 -179.9903 0.0038 -0.2507 -179.5713 0.8597 178.6036 0.004 179.9649 179.9891 -0.0051 179.746 -59.7554 59.2824 58.5186 179.0171 -61.9451 -59.0705 61.428 -179.5342 178.2433 58.5476 -61.8758 -60.0657 -179.7614 59.8152 56.8247 -62.8709 176.7056 178.0433 -1.2732 -61.0627 119.6209 57.193 -122.1234 -0.0015 -179.9588 179.9557 -0.0016 89.9497 -30.4289 -150.6639 -90.0037 149.6177 29.3827 -124.1384 -4.3215 115.4963 55.8181 175.6349 -64.5473 177.5649 -4.7082 -60.2174 117.5094 56.8773 -125.3959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46147 LenC2= 7407 LenP2D= 23051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.37D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00105 0.00235 0.00375 0.00420 0.00451 0.00679 0.00733 0.01592 0.01917 0.02266 0.02287 0.02341 0.02661 0.03325 0.03806 0.03813 0.04171 0.04775 0.04929 0.04957 0.05123 0.05210 0.05304 0.06545 0.07348 0.07726 0.08012 0.09498 0.10158 0.10909 0.11972 0.13207 0.13327 0.13582 0.13790 0.15453 0.16012 0.16065 0.16162 0.16552 0.19514 0.21810 0.21915 0.22033 0.22434 0.24653 0.24942 0.24992 0.25059 0.25072 0.25356 0.26011 0.26676 0.27813 0.28411 0.28746 0.29838 0.30123 0.31153 0.31550 0.32924 0.33918 0.33944 0.34162 0.34183 0.34210 0.34220 0.34247 0.34254 0.34281 0.34402 0.34818 0.35689 0.37050 0.47780 0.50330 0.50718 0.51190 0.52172 0.53113 0.69692 0.93135 0.95330 RFO step: Lambda=-8.35494801D-09. 1 2 0.00108468 0.00000075 0.00000058 0.00000000 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 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 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 3.59563 3.39969 3.44024 3.46718 2.65369 1.88185 2.36089 2.65388 1.88181 2.35430 2.66620 2.49260 2.90211 2.91506 2.08897 2.08887 2.08226 2.08230 2.86727 2.09255 2.09307 2.62136 2.83688 2.84580 2.89308 2.08472 2.09507 2.08888 2.08488 2.08430 1.72357 1.51476 1.90652 1.90881 1.96385 1.92616 1.92952 1.92789 1.90950 1.91023 1.85931 1.89321 1.86447 1.86562 1.96937 1.96916 1.89627 1.96273 1.94433 1.94283 1.88271 1.88099 1.84483 1.93125 2.09755 2.25350 2.01402 2.06648 2.20242 2.08209 2.20026 2.00082 1.99038 1.96217 1.92040 1.88471 1.85576 1.84155 1.92550 1.92236 1.95437 1.88302 1.87767 1.89893 2.13032 1.93230 2.22056 2.13703 1.91399 2.23170 3.12624 0.99859 -1.02887 -3.13132 0.01530 -0.00981 -3.11006 -3.13192 0.00520 0.00053 -3.14000 0.00718 -3.10392 -0.00914 3.10926 3.13763 0.00086 3.13983 -1.08119 1.07635 1.02493 3.08709 -1.03854 -1.02862 1.03355 -3.09209 -3.13777 1.02935 -1.02500 -1.01100 -3.12706 1.10177 1.02020 -1.09586 3.13297 -3.12499 0.01774 -0.97406 2.16866 1.01037 -2.13009 0.01292 -3.10339 3.10844 -0.00787 1.70216 -0.45082 -2.49783 -1.38956 2.74065 0.69364 -1.34852 0.72836 2.84390 1.76711 -2.43919 -0.32365 -2.83075 0.34345 -0.63634 2.53786 1.33305 -1.77594 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00005 0.00001 0.00008 -0.00010 0.00003 0.00000 -0.00003 0.00005 -0.00001 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00006 -0.00005 0.00010 0.00003 -0.00004 0.00001 0.00002 -0.00005 0.00003 -0.00003 -0.00002 0.00004 -0.00003 0.00005 -0.00002 -0.00001 0.00002 0.00004 -0.00005 0.00005 -0.00005 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00004 -0.00006 -0.00005 -0.00046 -0.00043 0.00000 0.00010 0.00001 -0.00001 0.00000 0.00003 -0.00005 -0.00011 -0.00002 -0.00010 -0.00001 0.00002 -0.00013 -0.00013 -0.00010 -0.00012 -0.00012 -0.00009 -0.00014 -0.00014 -0.00011 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00006 0.00003 0.00006 0.00005 0.00009 0.00001 0.00010 -0.00011 -0.00002 -0.00101 -0.00094 -0.00093 -0.00088 -0.00081 -0.00080 0.00035 0.00028 0.00026 0.00026 0.00020 0.00017 -0.00088 -0.00095 -0.00094 -0.00101 -0.00095 -0.00102 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00006 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00008 -0.00007 -0.00007 0.00023 0.00010 0.00000 0.00003 -0.00007 0.00005 0.00001 0.00001 0.00006 0.00009 0.00008 0.00004 0.00004 -0.00008 -0.00008 -0.00009 -0.00010 -0.00008 -0.00010 -0.00010 -0.00007 -0.00009 -0.00009 0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00011 0.00012 0.00013 0.00013 0.00012 0.00012 -0.00005 0.00000 -0.00007 -0.00003 -0.00088 -0.00095 -0.00093 -0.00085 -0.00092 -0.00090 0.00048 0.00043 0.00045 0.00043 0.00038 0.00040 0.00039 0.00042 0.00046 0.00049 0.00045 0.00048 0.00005 0.00000 0.00007 -0.00009 0.00002 0.00000 -0.00002 0.00005 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00005 -0.00009 0.00013 0.00003 -0.00010 0.00007 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00006 -0.00008 0.00007 -0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00012 -0.00013 -0.00012 -0.00023 -0.00034 0.00000 0.00013 -0.00006 0.00003 0.00001 0.00005 0.00001 -0.00003 0.00006 -0.00005 0.00004 -0.00006 -0.00021 -0.00023 -0.00020 -0.00021 -0.00022 -0.00019 -0.00021 -0.00022 -0.00020 0.00005 0.00002 0.00001 0.00006 0.00003 0.00002 0.00005 0.00003 0.00002 0.00014 0.00018 0.00016 0.00019 0.00017 0.00021 -0.00004 0.00009 -0.00018 -0.00005 -0.00188 -0.00189 -0.00186 -0.00173 -0.00173 -0.00170 0.00082 0.00071 0.00070 0.00069 0.00058 0.00057 -0.00048 -0.00052 -0.00048 -0.00052 -0.00050 -0.00054 3.59568 3.39969 3.44031 3.46709 2.65371 1.88185 2.36088 2.65393 1.88181 2.35427 2.66618 2.49259 2.90209 2.91506 2.08897 2.08887 2.08225 2.08230 2.86727 2.09254 2.09307 2.62134 2.83684 2.84579 2.89309 2.08473 2.09505 2.08888 2.08488 2.08428 1.72355 1.51477 1.90652 1.90879 1.96384 1.92615 1.92954 1.92788 1.90949 1.91025 1.85931 1.89322 1.86444 1.86560 1.96938 1.96916 1.89628 1.96273 1.94433 1.94282 1.88273 1.88097 1.84484 1.93120 2.09747 2.25362 2.01405 2.06638 2.20249 2.08211 2.20023 2.00084 1.99037 1.96218 1.92041 1.88471 1.85578 1.84152 1.92548 1.92236 1.95443 1.88294 1.87774 1.89889 2.13032 1.93228 2.22058 2.13703 1.91396 2.23173 3.12612 0.99846 -1.02900 -3.13155 0.01497 -0.00981 -3.10993 -3.13198 0.00523 0.00054 -3.13995 0.00719 -3.10394 -0.00908 3.10920 3.13766 0.00080 3.13961 -1.08142 1.07615 1.02472 3.08687 -1.03874 -1.02883 1.03332 -3.09229 -3.13773 1.02937 -1.02499 -1.01095 -3.12703 1.10179 1.02025 -1.09583 3.13299 -3.12485 0.01792 -0.97391 2.16886 1.01054 -2.12988 0.01288 -3.10330 3.10826 -0.00792 1.70028 -0.45270 -2.49968 -1.39128 2.73892 0.69194 -1.34770 0.72908 2.84461 1.76780 -2.43861 -0.32308 -2.83123 0.34293 -0.63682 2.53734 1.33254 -1.77648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.006792 0.001085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.713686e-08 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 1 1 2 2 3 3 4 5 5 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 14 14 14 15 15 15 9 13 11 13 16 29 16 17 30 17 12 13 9 10 18 19 20 21 16 22 23 12 14 15 17 24 25 26 27 28 1.9027 1.799 1.8205 1.8348 1.4043 0.9958 1.2493 1.4044 0.9958 1.2458 1.4109 1.319 1.5357 1.5426 1.1054 1.1054 1.1019 1.1019 1.5173 1.1073 1.1076 1.3872 1.5012 1.5059 1.531 1.1032 1.1087 1.1054 1.1033 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 16 17 12 9 9 9 10 10 18 1 1 1 8 8 20 8 8 8 16 16 22 2 2 12 7 7 11 1 1 2 11 11 11 17 17 24 12 12 12 26 26 27 3 3 4 5 5 6 1 2 3 5 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 13 13 29 30 13 10 18 19 18 19 19 8 20 21 20 21 21 16 22 23 22 23 23 12 14 14 11 15 15 2 7 7 17 24 25 24 25 25 26 27 28 27 28 28 4 10 10 6 14 14 98.7534 86.7894 109.2356 109.3668 112.5204 110.3607 110.5534 110.4597 109.4062 109.4484 106.5306 108.4727 106.8264 106.8923 112.8365 112.8248 108.648 112.4562 111.4017 111.316 107.8713 107.773 105.7008 110.6523 120.1808 129.1158 115.3949 118.4007 126.1892 119.2951 126.0658 114.6385 114.0405 112.4242 110.0306 107.9859 106.3273 105.5132 110.3229 110.1433 111.9773 107.8892 107.5828 108.8005 122.0583 110.7127 127.229 122.4426 109.6635 127.8671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 13 13 11 11 29 29 30 30 13 13 12 12 10 10 10 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 8 8 22 22 23 23 2 2 14 14 2 2 2 12 12 12 7 7 7 11 11 11 11 11 24 24 25 1 1 1 1 1 2 2 2 2 3 3 5 5 7 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.24129999999985 AuxInfo=1/0/N:15,8,10,9,14,12,11,16,17,13,7,3,4,5,6,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1/rA:30SSOO1OO1N2CCCC3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2;s7s11;s1s2s7;s11;s12;s3s4s10;s5s6s14;s8;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.036934 0.000000 6.450309 9.315116 0.000000 5.336223 8.368052 2.273319 0.000000 7.540156 4.727872 13.232120 12.665512 0.000000 5.858215 3.516548 11.365992 10.764338 2.271094 0.000000 2.679292 2.584933 7.529348 7.146544 5.813236 4.331352 0.000000 2.753561 5.712593 3.712274 2.765876 9.948760 8.126695 4.390847 0.000000 1.815701 4.427327 4.894751 4.279755 8.501409 6.745224 2.867849 1.525349 0.000000 4.136486 6.938185 2.383202 2.414695 10.898917 9.070878 5.191060 1.525448 2.513102 0.000000 4.136165 1.714851 9.825519 9.243372 3.669060 2.732084 2.339802 6.486677 5.018210 7.460877 0.000000 3.870910 2.535620 8.844431 8.527071 4.605628 3.438011 1.381188 5.771993 4.248935 6.534379 1.379214 0.000000 1.789475 1.695651 7.683093 6.911705 5.878458 4.344137 1.294760 4.178473 2.790447 5.300007 2.370882 2.157130 0.000000 5.550322 2.770358 11.289326 10.714931 2.396326 2.421209 3.772885 7.961058 6.494831 8.930502 1.476684 2.589976 3.820072 0.000000 5.126112 3.983469 9.257929 9.282665 4.823325 3.966288 2.451803 6.605273 5.102405 7.088214 2.545680 1.477342 3.537807 3.200086 0.000000 5.248877 8.198548 1.356228 1.224183 12.297791 10.419649 6.638704 2.497627 3.849930 1.506875 8.863200 7.998639 6.621977 10.338889 8.592230 0.000000 6.221339 3.522878 11.893486 11.312438 1.356506 1.224840 4.515961 8.600134 7.158876 9.557272 2.453136 3.387173 4.563455 1.515396 3.825757 10.947857 0.000000 2.932347 5.894199 3.987657 2.719411 10.359734 8.660386 4.857069 1.097826 2.164665 2.154696 6.810832 6.212110 4.485844 8.263395 7.130538 2.736829 9.032023 0.000000 2.933073 5.893479 3.990375 2.661316 10.099632 8.151425 4.852885 1.097941 2.161230 2.156220 6.808043 6.207897 4.483872 8.260521 7.124801 2.712826 8.746733 1.764654 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3.738238 11.216877 0.000000 2.961921 6.028228 4.077228 2.814070 10.560175 9.146684 4.974072 1.105436 2.184599 2.175940 6.965112 6.362400 4.499775 8.449192 7.296918 2.774528 9.296647 0.000000 2.962473 6.012437 4.071154 2.832826 10.296162 8.646825 4.963692 1.105385 2.183370 2.176446 6.951117 6.348392 4.488499 8.425208 7.273540 2.779281 9.002407 1.771783 0.000000 2.459333 4.683603 5.123688 4.896187 8.391533 6.597834 2.795424 2.210452 1.101884 2.826986 5.028802 4.129635 2.910394 6.492427 4.827229 4.241780 7.018580 3.119484 2.559048 0.000000 2.460287 4.704970 5.126918 4.885606 8.716420 7.246052 2.811915 2.210325 1.101907 2.824605 5.047742 4.149521 2.927936 6.523345 4.859820 4.237803 7.395412 2.562104 3.118588 1.790201 0.000000 4.550747 7.251375 2.611602 3.179307 10.979534 9.089661 5.294333 2.202808 2.785874 1.107332 7.613397 6.602310 5.458858 9.074376 7.026837 2.135314 9.591479 3.107085 2.554283 2.634123 3.175479 0.000000 4.547018 7.259802 2.626235 3.167638 11.221101 9.559291 5.298377 2.201936 2.782693 1.107605 7.620630 6.609874 5.463277 9.090977 7.044747 2.134230 9.861655 2.554771 3.106953 3.175106 2.627814 1.765441 0.000000 6.007732 2.945766 12.084673 11.446303 2.472436 3.273782 4.515029 8.593718 7.190086 9.694081 2.175809 3.470370 4.411297 1.103187 4.247052 11.073247 2.145663 8.794095 8.852878 7.139222 7.065552 9.739053 9.680500 0.000000 6.367337 3.741960 11.814096 11.513746 2.752870 3.053518 4.186928 8.624487 7.120565 9.497033 2.150096 2.848748 4.598344 1.108665 3.011152 10.961404 2.127738 8.924902 9.026321 6.953137 6.818548 9.445401 9.343018 1.760796 0.000000 5.620839 4.637969 9.398005 9.643882 5.127870 3.375977 2.933571 6.913965 5.438221 7.326195 3.180989 2.155457 4.087831 3.758878 1.105386 8.829465 3.849336 7.587443 7.321647 4.811747 5.208154 6.924178 7.197604 4.843756 3.679644 0.000000 5.389882 4.736821 8.873385 9.191778 6.021954 4.724028 2.689310 6.497191 5.032279 6.830817 3.378316 2.151587 3.950603 4.143225 1.103269 8.340831 4.810270 6.998929 7.144714 4.691098 4.459775 6.623735 6.460453 5.089726 3.815321 1.785583 0.000000 6.154715 4.520245 10.483032 10.606512 4.420851 3.481628 3.423518 7.792926 6.265443 8.332283 2.761081 2.174298 4.436065 2.869369 1.102965 9.847249 3.369599 8.268540 8.309286 5.902358 5.841665 8.118934 8.071156 3.875793 2.330464 1.781856 1.793896 0.000000 7.305012 10.325896 0.995834 2.398407 14.399005 12.584606 8.596999 4.506989 5.780371 3.273436 10.904796 9.949936 8.588442 12.395184 10.395678 1.971064 13.027864 4.678337 4.675485 6.016303 6.017383 3.530456 3.539832 12.962744 12.748191 10.377369 9.859528 11.461402 0.000000 8.321837 5.504308 13.971595 13.535478 0.995811 2.405553 6.548498 10.706199 9.284858 11.664524 4.485529 5.362061 6.712431 3.275563 5.518827 13.072064 1.972669 11.175135 10.778098 8.861066 9.344421 11.413913 11.782769 3.436520 3.618589 5.479400 6.587495 4.983624 14.875521 0.000000 1.1141822 0.1077544 0.1021186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46147 LenC2= 7321 LenP2D= 22611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.68D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 191 191 191 191 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1539.05116728856 -1538.84664584493 0.204521443622 -1539.38484803897 -0.538202194033 -1539.34300898098 0.041839057984 -1539.46913708062 -0.126128099642 -1539.53513608471 -0.065999004085 -1539.53722024623 -0.002084161518 -1539.53739402704 -0.000173780813 -1539.53740677700 -0.000012749959 -1539.53740821423 -0.000001437232 -1539.53755676624 -0.000148552009 -1539.53755677006 -0.000000003815 -1539.53755677675 -0.000000006695 -1539.53755702371 -0.000000246962 -1539.53755704018 -0.000000016469 -1539.53755704115 -0.000000000967 -1539.53755704125 -0.000000000102 -1539.53755704129 -0.000000000040 -1539.53755704124 0.000000000050 -1539.53755704 19 1.535569194319e+03 -6.397049912596e+03 1.939461031642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882433. IVT= 156410 IEndB= 156410 NGot= 4160749568 MDV= 3905698828 LenX= 3905698828 LenY= 3905653443 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.48977195e-01 1.15635071e+00 3.35164985e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003919993 -0.035051743 0.002868911 0.019198416 -0.066084569 0.006050307 -0.008220713 0.030305440 -0.001794211 -0.017796045 -0.040596336 -0.001425703 0.026206381 0.004481998 0.017045663 -0.015318106 -0.003355132 -0.036884903 0.005410807 0.025935486 -0.001642745 0.003505347 -0.008621596 0.000074476 -0.011763632 0.022093796 -0.002177219 0.000945331 -0.001920074 0.000074795 0.013092117 0.027787149 0.007607333 0.010807351 0.018683250 -0.000852044 -0.072980000 -0.017828990 -0.005560819 0.004545523 0.006570175 -0.001351820 0.006790352 0.011491779 -0.000963210 0.026020469 0.008916860 0.004058664 -0.008395339 -0.003189979 0.016519242 -0.001861656 -0.003813208 0.003130506 -0.001651987 -0.004023207 -0.002718222 0.004087147 0.003394254 -0.002797517 0.003674334 0.003946917 0.002972046 0.001473952 0.007992782 -0.003352323 0.000281786 0.008339007 0.002413065 0.005057112 -0.002160626 0.004906140 0.004189937 0.003480205 0.004903281 0.005590686 0.003824775 -0.004010085 -0.004039870 0.000175416 -0.000391959 0.004477960 0.005442239 0.005399847 -0.010644690 -0.005084234 -0.001100846 0.003397036 -0.001131836 -0.011000648 0.072980000 0.015757202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1539.56758923461 -1539.56762485094 -0.000035616325 -1539.56762480580 0.000000045135 -1539.56762502495 -0.000000219149 -1539.56762513799 -0.000000113045 -1539.56762515024 -0.000000012248 -1539.56762515038 -0.000000000136 -1539.56762515050 -0.000000000123 -1539.56762515050 -0.000000000001 -1539.56762515 9 1.534102269618e+03 -6.320282052879e+03 1.901952378828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882433. IVT= 156410 IEndB= 156410 NGot= 4160749568 MDV= 3905698828 LenX= 3905698828 LenY= 3905653443 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74107 1.22731 0.97836 1.00699 1.08791 0.84600 1.78804 1.79639 1.81044 0.21210 0.21111 0.20914 0.57170 0.67515 0.85164 0.27075 0.53982 0.90090 0.74109 1.22728 0.97872 1.00654 1.09240 0.86251 1.79070 1.79716 1.80686 0.21150 0.21045 0.20955 0.60633 0.69089 0.80646 0.32302 0.49408 0.85596 1.13238 0.85936 0.95500 0.89037 1.01357 1.16752 1.26115 0.22402 0.40148 0.51084 1.13255 0.85915 0.97867 0.85343 1.27622 1.07957 1.01714 0.41084 0.24512 0.37472 1.13238 0.85937 0.95490 0.89106 1.03366 1.25446 1.15362 0.26127 0.50410 0.37149 1.13255 0.85913 0.98002 0.84820 1.25256 1.01813 1.10133 0.41995 0.35496 0.24558 1.15973 0.83035 0.88109 0.75225 1.03155 1.00341 0.90102 0.13331 -0.01044 0.29969 1.17425 0.81427 0.72055 0.63074 0.83915 0.88578 0.94627 0.03065 0.11363 0.18858 1.17436 0.81415 0.72260 0.78539 0.83944 0.82666 0.96237 0.08697 0.12609 0.31048 1.17424 0.81420 0.72705 0.63631 0.84161 0.90815 0.93922 0.07623 0.14006 0.21472 1.17439 0.81404 0.73468 0.61557 0.89115 0.81227 0.87303 0.00908 0.00788 0.31194 1.17442 0.81410 0.76744 0.30209 0.82854 0.91935 0.81071 0.03576 -0.18696 0.18635 1.17452 0.81406 0.76928 0.67243 0.85144 0.86505 0.82535 0.13575 0.11928 0.28413 1.17419 0.81417 0.72210 0.71408 0.87443 0.95758 0.87674 0.12086 0.24480 0.11900 1.17418 0.81432 0.72564 0.71375 0.93378 0.86677 0.93779 0.20411 0.16308 0.22747 1.17472 0.81395 0.81112 0.24167 0.89277 0.81425 0.70419 0.11821 0.06434 0.18405 1.17472 0.81397 0.81185 0.23998 0.78932 0.71589 0.90362 0.06254 0.17258 0.10380 0.50971 0.25437 0.50974 0.25393 0.50796 0.21139 0.50831 0.21414 0.50513 0.24030 0.50510 0.24156 0.50462 0.22233 0.50177 0.23232 0.50535 0.23621 0.50712 0.25326 0.51141 0.27569 0.47264 0.14846 0.47213 0.14729 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 S S O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.275195 0.288510 -0.415680 -0.227423 -0.416303 -0.212409 0.018043 -0.343873 -0.648517 -0.471796 -0.244024 0.348186 -0.511300 -0.617941 -0.760874 0.180740 0.211727 0.235915 0.236325 0.280652 0.277552 0.254563 0.253342 0.273047 0.265911 0.258439 0.239619 0.212899 0.378902 0.380572 0.00000 4.89607397e-01 1.04603446e+00 2.69826111e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2445 2.6588 0.6858 3.0146 -89.1994 -118.3888 -116.2684 -8.5108 2.7220 2.4946 18.7528 -10.4366 -8.3162 -8.5108 2.7220 2.4946 30.5572 60.9779 -30.7645 33.9543 95.9600 -52.4060 -12.2686 17.2353 -8.0522 8.5573 -8726.3311 -1020.4727 -419.0741 -540.6730 -261.2625 14.4388 79.4270 -26.3648 82.4931 -2182.8876 -1795.2572 -235.6968 73.4397 -19.2156 -23.0683 0 -1539.5676252 4.38E-9 1.001E-5 13.9422639,-7.7593363,-6.1829276,-6.3275672,2.0237622,1.8546557 C01 [X(C10H13N1O4S2)] 0.4896074 1.0460345 0.2698261 @ -0.000007914 0.000000105 -0.000005765 0.000014449 0.000000090 -0.000012602 0.000006314 -0.000004610 0.000000945 -0.000009966 -0.000027948 -0.000001570 -0.000009842 0.000001503 0.000002423 -0.000008069 0.000015029 -0.000017065 -0.000013170 0.000025443 -0.000009740 -0.000002649 -0.000000796 -0.000002288 0.000009323 -0.000008158 -0.000000067 0.000003801 -0.000010539 -0.000000307 -0.000010228 -0.000011937 -0.000001349 0.000033873 0.000004255 0.000020694 -0.000016039 -0.000025462 0.000004650 -0.000008546 -0.000009776 -0.000002744 -0.000010481 0.000010465 0.000016505 0.000005080 0.000029027 -0.000004658 0.000021223 -0.000010233 0.000015838 -0.000000068 -0.000005427 -0.000003695 0.000001093 -0.000000864 -0.000006053 0.000000119 0.000003362 -0.000000827 -0.000000973 0.000001518 -0.000000045 0.000000096 0.000004475 0.000000619 -0.000001402 0.000001204 0.000002156 0.000003716 0.000006325 0.000009053 -0.000000299 0.000008317 -0.000002519 0.000001092 0.000006081 0.000000064 -0.000002506 -0.000005528 0.000003331 0.000002256 -0.000000449 0.000000594 -0.000004983 -0.000003634 -0.000000529 0.000004700 0.000008163 -0.000005050 262.24129999999985 AuxInfo=1/0/N:15,8,10,9,14,12,11,16,17,13,7,3,4,5,6,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1/rA:30SSOO1OO1N2CCCC3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2;s7s11;s1s2s7;s11;s12;s3s4s10;s5s6s14;s8;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000065890 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H13NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.24129999999985 0 1 AuxInfo=1/0/N:15,8,10,9,14,12,11,16,17,13,7,3,4,5,6,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1/rA:30SSOO1OO1N2CCCC3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2;s7s11;s1s2s7;s11;s12;s3s4s10;s5s6s14;s8;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20770.inp" -scrdir="/scratch/" chk=000065890-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 000065890 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 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000300 0.000058 0.156476 0.031588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.361024e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1344.6597660785 212 484 212 72 72 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 30 30 30 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 0 262.24129999999985 AuxInfo=1/0/N:15,8,10,9,14,12,11,16,17,13,7,3,4,5,6,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1/rA:30SSOO1OO1N2CCCC3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2;s7s11;s1s2s7;s11;s12;s3s4s10;s5s6s14;s8;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.135770 0.000000 6.559812 9.509823 0.000000 5.505384 8.635678 2.322760 0.000000 7.709179 4.781346 13.493831 13.018749 0.000000 6.433189 4.127828 11.672049 11.369925 2.324130 0.000000 2.787541 2.669075 7.675346 7.391531 5.933425 4.488923 0.000000 2.798314 5.851116 3.778736 2.894694 10.160452 8.564148 4.508543 0.000000 1.902726 4.586182 4.931547 4.413029 8.722603 7.138758 2.978687 1.535728 0.000000 4.210181 7.107647 2.404441 2.481268 11.152644 9.415896 5.334506 1.542581 2.527152 0.000000 4.277495 1.820498 10.003419 9.526353 3.730908 2.959694 2.365055 6.637110 5.167934 7.631741 0.000000 4.015199 2.649486 9.011008 8.800970 4.717859 3.436155 1.410890 5.919386 4.388777 6.704678 1.387161 0.000000 1.799039 1.834750 7.739800 7.056691 6.064270 4.827728 1.319026 4.189833 2.810473 5.336179 2.511250 2.270686 0.000000 5.717920 2.883699 11.486342 11.023824 2.400633 2.497499 3.819456 8.136361 6.668158 9.123488 1.501211 2.608718 3.988094 0.000000 5.289870 4.127248 9.417842 9.558202 4.983754 3.622701 2.505914 6.762865 5.243419 7.268298 2.580488 1.505930 3.659937 3.223852 0.000000 5.338681 8.384388 1.404272 1.249331 12.567741 10.833670 6.798580 2.543581 3.890231 1.517293 9.054047 8.185092 6.677877 10.552625 8.784318 0.000000 6.500983 3.774936 12.115903 11.707718 1.404373 1.245843 4.595112 8.845624 7.391988 9.789948 2.543623 3.401612 4.818647 1.530954 3.738238 11.216878 0.000000 2.961921 6.028228 4.077228 2.814069 10.560176 9.146685 4.974072 1.105436 2.184599 2.175940 6.965112 6.362400 4.499775 8.449192 7.296919 2.774528 9.296647 0.000000 2.962473 6.012437 4.071154 2.832826 10.296162 8.646825 4.963692 1.105386 2.183370 2.176446 6.951117 6.348392 4.488499 8.425208 7.273541 2.779281 9.002407 1.771783 0.000000 2.459333 4.683603 5.123689 4.896186 8.391533 6.597834 2.795423 2.210452 1.101884 2.826985 5.028802 4.129635 2.910394 6.492427 4.827230 4.241780 7.018580 3.119484 2.559048 0.000000 2.460288 4.704970 5.126918 4.885606 8.716420 7.246052 2.811915 2.210325 1.101907 2.824605 5.047741 4.149520 2.927935 6.523345 4.859820 4.237803 7.395412 2.562104 3.118589 1.790202 0.000000 4.550747 7.251374 2.611603 3.179307 10.979533 9.089661 5.294332 2.202807 2.785874 1.107331 7.613396 6.602309 5.458857 9.074376 7.026837 2.135315 9.591479 3.107084 2.554284 2.634123 3.175478 0.000000 4.547018 7.259801 2.626235 3.167638 11.221101 9.559291 5.298377 2.201935 2.782693 1.107605 7.620629 6.609873 5.463277 9.090977 7.044747 2.134230 9.861655 2.554770 3.106953 3.175106 2.627814 1.765441 0.000000 6.007733 2.945766 12.084673 11.446302 2.472435 3.273782 4.515029 8.593718 7.190086 9.694081 2.175809 3.470371 4.411298 1.103187 4.247052 11.073246 2.145662 8.794096 8.852878 7.139222 7.065552 9.739053 9.680500 0.000000 6.367337 3.741960 11.814096 11.513745 2.752869 3.053518 4.186928 8.624487 7.120564 9.497032 2.150096 2.848748 4.598344 1.108665 3.011151 10.961403 2.127739 8.924902 9.026321 6.953136 6.818548 9.445400 9.343017 1.760796 0.000000 5.620839 4.637969 9.398006 9.643881 5.127869 3.375977 2.933571 6.913965 5.438221 7.326195 3.180989 2.155457 4.087831 3.758878 1.105386 8.829465 3.849336 7.587443 7.321648 4.811747 5.208154 6.924178 7.197604 4.843756 3.679643 0.000000 5.389882 4.736820 8.873384 9.191777 6.021953 4.724028 2.689310 6.497190 5.032279 6.830816 3.378316 2.151587 3.950602 4.143225 1.103269 8.340830 4.810271 6.998928 7.144713 4.691097 4.459774 6.623734 6.460453 5.089727 3.815320 1.785583 0.000000 6.154716 4.520245 10.483033 10.606512 4.420850 3.481628 3.423518 7.792927 6.265443 8.332283 2.761081 2.174298 4.436065 2.869369 1.102965 9.847249 3.369599 8.268540 8.309286 5.902359 5.841666 8.118934 8.071156 3.875792 2.330464 1.781856 1.793896 0.000000 7.305012 10.325896 0.995834 2.398408 14.399005 12.584607 8.596999 4.506989 5.780372 3.273437 10.904796 9.949936 8.588442 12.395184 10.395678 1.971065 13.027865 4.678336 4.675486 6.016303 6.017383 3.530456 3.539832 12.962745 12.748191 10.377369 9.859528 11.461403 0.000000 8.321838 5.504308 13.971596 13.535478 0.995811 2.405553 6.548499 10.706200 9.284858 11.664524 4.485530 5.362062 6.712432 3.275563 5.518827 13.072064 1.972669 11.175135 10.778098 8.861066 9.344421 11.413913 11.782769 3.436520 3.618590 5.479400 6.587495 4.983624 14.875522 0.000000 C10H13NO4S2 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 0 262.24129999999985 AuxInfo=1/0/N:15,8,10,9,14,12,11,16,17,13,7,3,4,5,6,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1/rA:30SSOO1OO1N2CCCC3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2;s7s11;s1s2s7;s11;s12;s3s4s10;s5s6s14;s8;s8;s9;s9;s10;s10;s14;s14;s15;s15;s15;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1141822 0.1077544 0.1021186 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46147 LenC2= 7321 LenP2D= 22611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.68D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 190 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1539.09236139238 -1538.70744346141 0.384917930963 -1539.36713772456 -0.659694263144 -1539.38191292062 -0.014775196062 -1539.54292395859 -0.161011037973 -1539.55944180954 -0.016517850947 -1539.56703951798 -0.007597708444 -1539.56745369621 -0.000414178231 -1539.56750456258 -0.000050866361 -1539.56750817994 -0.000003617369 -1539.56759383202 -0.000085652075 -1539.56759278312 0.000001048900 -1539.56759416950 -0.000001386380 -1539.56759416394 0.000000005555 -1539.56759420474 -0.000000040794 -1539.56759420650 -0.000000001766 -1539.56759420665 -0.000000000149 -1539.56759420666 -0.000000000009 -1539.56759420665 0.000000000013 -1539.56759421 19 1.534102394051e+03 -6.320281977851e+03 1.901952223515e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735151. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.08D-14 1.08D-09 XBig12= 3.85D+02 1.29D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.08D-14 1.08D-09 XBig12= 1.77D+02 4.06D+00. 90 vectors produced by pass 2 Test12= 1.08D-14 1.08D-09 XBig12= 9.36D-01 9.41D-02. 90 vectors produced by pass 3 Test12= 1.08D-14 1.08D-09 XBig12= 1.08D-03 2.79D-03. 67 vectors produced by pass 4 Test12= 1.08D-14 1.08D-09 XBig12= 1.91D-07 4.00D-05. 14 vectors produced by pass 5 Test12= 1.08D-14 1.08D-09 XBig12= 2.66D-11 6.35D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.08D-09 XBig12= 3.11D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 444 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.845 1.299 153.155 5.979 -3.518 96.036 381.985 18.143 339.522 25.263 -8.359 165.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1476.200S 2017-05-31T05:30:46.000+02:00 -88.12334 -88.10670 -18.82158 -18.81757 -18.77917 -18.77612 -14.00738 -10.05109 -10.04734 -9.98554 -9.94804 -9.94487 -9.94466 -9.93775 -9.93094 -9.91731 -9.89942 -7.72465 -7.70788 -5.74655 -5.74235 -5.73584 -5.73141 -5.72574 -5.71718 -1.02783 -1.02419 -0.94889 -0.94471 -0.89370 -0.76507 -0.75495 -0.73127 -0.70647 -0.68700 -0.65196 -0.60998 -0.57783 -0.56597 -0.53414 -0.51690 -0.48838 -0.45869 -0.45427 -0.45127 -0.43756 -0.42697 -0.41808 -0.41123 -0.40808 -0.39360 -0.38817 -0.38133 -0.36570 -0.35888 -0.35612 -0.34999 -0.34847 -0.34425 -0.33774 -0.32793 -0.31801 -0.31139 -0.29799 -0.28780 -0.28397 -0.25688 -0.24375 -0.24300 -0.24202 -0.23172 -0.19025 -0.06244 -0.05911 -0.05794 -0.03057 -0.01499 0.00525 0.00738 0.03008 0.03404 0.07459 0.07947 0.09052 0.10971 0.11639 0.12259 0.13467 0.13686 0.14142 0.14224 0.15162 0.15374 0.15997 0.17335 0.17555 0.17700 0.19656 0.20098 0.20265 0.21745 0.22208 0.22561 0.24316 0.25790 0.26257 0.27022 0.27368 0.27740 0.28902 0.29547 0.30095 0.31958 0.33012 0.33225 0.34268 0.34654 0.36433 0.37314 0.37715 0.38276 0.38848 0.40045 0.41445 0.42850 0.42923 0.43861 0.45464 0.46158 0.46476 0.47403 0.47709 0.48700 0.50964 0.52994 0.54630 0.55467 0.58407 0.58649 0.59158 0.60701 0.61366 0.62256 0.63321 0.64057 0.65327 0.65847 0.69584 0.71839 0.72220 0.75183 0.75995 0.78112 0.78667 0.79376 0.82475 0.84875 0.85206 0.86482 0.88330 0.89574 0.89941 0.90864 0.92802 0.94299 0.96068 0.97115 0.98819 1.01849 1.04400 1.04954 1.06804 1.09998 1.10769 1.11344 1.11524 1.12512 1.16389 1.24893 1.27691 1.35455 1.41062 1.44374 1.55429 1.55651 1.66868 1.68038 5.08672 5.09758 5.11644 5.13736 5.20476 5.26558 7.39910 7.49584 22.33189 22.37582 22.42706 22.44318 22.51719 22.60197 22.60687 22.62628 22.64933 22.69723 31.53242 41.43600 41.44430 41.51312 41.51977 191.65233 191.76623 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 S S O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.275190 0.288469 -0.415692 -0.227444 -0.416304 -0.212440 0.017990 -0.343780 -0.648457 -0.471814 -0.243967 0.348024 -0.511193 -0.617918 -0.760704 0.180793 0.211772 0.235880 0.236287 0.280629 0.277540 0.254553 0.253329 0.273013 0.265880 0.258428 0.239607 0.212858 0.378898 0.380570 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 S S O O O O N C C C C C C C C C C 0.275190 0.288469 -0.036794 -0.227444 -0.035734 -0.212440 0.017990 0.128388 -0.090287 0.036068 -0.243967 0.348024 -0.511193 -0.079024 -0.049811 0.180793 0.211772 0.00000 -4.91129877e-01 9.60479597e-01 -4.93134800e-01 2.48844537e+02 1.29915096e+00 1.53155041e+02 5.97882036e+00 -3.51795576e+00 9.60361766e+01 -5.7900 -4.0103 -1.8034 -0.0019 -0.0010 0.0013 11.1030 15.2505 19.0413 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0432 15.1031 19.0111 26.0120 40.0277 46.6753 51.2285 64.9767 76.4032 109.9421 112.5650 148.9464 177.7419 189.4879 243.1772 252.8057 304.1151 333.6986 350.9410 362.9973 452.9197 476.0657 483.9850 501.3274 521.0225 523.4945 575.1005 582.9628 618.6951 636.4125 638.9890 642.5422 694.6523 731.6840 742.7054 824.0606 837.1171 852.9062 869.5206 925.4177 960.5387 1017.6154 1024.0822 1033.3039 1042.4321 1048.7519 1068.1175 1083.2248 1129.5618 1169.0303 1208.3270 1229.4478 1243.0262 1249.2000 1257.4735 1289.8436 1297.2410 1319.4459 1340.7923 1374.2333 1398.4622 1435.2118 1439.3856 1441.0583 1448.5076 1458.0007 1467.6410 1479.2059 1577.9724 1670.7060 1677.6620 2991.0009 2992.6698 2993.3701 3011.5512 3038.6955 3039.8703 3070.6295 3071.7317 3076.6296 3100.3021 3116.7003 3513.5745 3514.0544 8.6020 8.7248 6.6129 6.8378 4.8011 2.6443 1.7517 1.9417 2.9925 2.5255 5.8712 9.5835 6.6615 4.4322 5.9031 2.6665 5.1765 5.8687 7.4653 6.2727 4.7654 3.5573 2.7249 1.7875 7.9738 6.7543 4.8591 5.0734 4.8088 1.3317 7.6120 1.4126 6.6589 5.7169 1.1358 3.9206 1.4035 4.3051 4.5141 7.2728 2.1168 3.4365 2.3285 1.4321 1.5094 2.7940 2.6524 2.7345 1.2241 2.7263 1.2222 1.2894 1.2571 1.7218 1.4279 1.0743 4.3950 1.6320 2.0649 1.8013 1.2998 1.3048 1.3537 2.0643 1.1531 1.0558 1.0853 1.0893 6.9514 8.3423 8.5853 1.0393 1.0632 1.0609 1.0602 1.0573 1.0986 1.0935 1.1037 1.0972 1.0999 1.1085 1.0640 1.0641 0.0006 0.0012 0.0014 0.0027 0.0045 0.0034 0.0027 0.0048 0.0103 0.0180 0.0438 0.1253 0.1240 0.0938 0.2057 0.1004 0.2821 0.3850 0.5417 0.4870 0.5760 0.4750 0.3761 0.2647 1.2754 1.0906 0.9469 1.0158 1.0845 0.3178 1.8312 0.3436 1.8931 1.8033 0.3691 1.5686 0.5795 1.8452 2.0109 3.6697 1.1507 2.0967 1.4388 0.9009 0.9664 1.8106 1.7829 1.8905 0.9202 2.1952 1.0514 1.1483 1.1444 1.5831 1.3303 1.0531 4.3576 1.6740 2.1871 2.0043 1.4977 1.5836 1.6525 2.5257 1.4254 1.3223 1.3773 1.4042 10.1982 13.7195 14.2369 5.4778 5.6104 5.6006 5.6652 5.7518 5.9812 6.0749 6.1355 6.1192 6.2288 6.3443 7.7391 7.7418 0.3654 1.5225 0.6618 0.9080 0.2262 1.5416 0.5699 0.0398 0.0653 0.3141 0.3215 1.2519 1.4960 4.6072 1.1398 0.2845 13.4651 1.9785 0.1831 1.1672 12.9377 44.2400 44.0992 30.9813 4.4710 7.3151 24.7627 17.7011 24.0173 129.9644 5.8780 131.7948 6.3053 13.5756 17.3310 1.7039 1.3668 0.0670 3.6700 144.7447 4.8868 241.9140 23.8007 2.1526 9.9915 335.9437 6.8092 81.1576 0.0821 0.3025 2.9283 3.6499 0.4566 4.6260 0.3858 0.1251 32.7592 127.5834 37.2229 21.8303 38.8395 28.3575 82.7543 32.5604 56.1287 14.9491 27.6063 13.4614 5.7621 211.7337 173.0213 27.8918 8.7983 8.8149 8.7349 10.8246 1.3919 1.5706 13.9841 14.4576 20.5122 17.9444 23.4120 25.8892 16 16 8 8 8 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