Gaussian 09 GINC-KIMIK2022 CBGUSER 000146617 EM64L-G09RevD.01 20-Jul-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 286.2410999999998 0 1 AuxInfo=1/0/N:16,21,19,17,18,14,15,8,9,10,11,13,20,6,12,7,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36SOO1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s1;s6;s6;s7s8;s7s9;s1;s3s5;s12;s12;s13;s14;s15;s17s18;s2s4;s20;s8;s9;s10;s11;s14;s15;s16;s16;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18976.inp" -scrdir="/scratch/" chk=000146617.chk nprocshared=4 mem=7GB #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 000146617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 21 7 12 5 20 13 20 6 13 8 9 10 11 10 22 11 23 24 25 14 15 16 17 26 18 27 28 29 30 19 31 19 32 33 21 34 35 36 1.782 1.7869 1.4173 1.3709 1.2317 1.2237 1.428 1.3888 1.3787 1.3787 1.3948 1.3949 1.3947 1.0835 1.3949 1.0859 1.0875 1.0873 1.3927 1.3925 1.5139 1.3949 1.087 1.395 1.0871 1.0947 1.0925 1.0934 1.3948 1.0861 1.3949 1.0861 1.0861 1.4986 1.0937 1.093 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 2 2 6 5 5 8 1 1 10 6 6 10 6 6 11 7 7 8 7 7 9 1 1 14 3 3 5 12 12 17 12 12 18 13 13 13 28 28 29 14 14 19 15 15 19 17 17 18 2 2 4 20 20 20 34 34 35 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 12 20 6 13 13 8 9 9 10 11 11 10 22 22 11 23 23 8 24 24 9 25 25 14 15 15 5 16 16 17 26 26 18 27 27 28 29 30 29 30 30 19 31 31 19 32 32 18 33 33 4 21 21 34 35 36 35 36 36 101.2787 112.8338 122.1066 115.7797 122.1137 118.8544 118.7919 122.3535 120.0445 119.9656 119.9898 118.826 124.0667 116.9705 118.8233 121.9483 119.227 120.0087 120.9768 119.0083 119.9987 121.3173 118.6821 119.8312 119.8447 120.3241 126.0917 118.381 115.5267 119.8357 121.4468 118.7164 119.8372 121.1681 118.9947 109.2449 110.1766 110.9847 108.2531 107.7271 110.3735 120.0059 120.0041 119.9899 120.0011 120.0093 119.9896 119.9961 119.999 120.0049 126.62 109.2456 124.1343 109.3508 109.8011 109.8323 108.5902 108.5613 110.6716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 20 20 5 5 2 2 13 13 2 2 6 6 5 5 9 9 5 5 8 8 1 1 11 11 1 1 10 10 6 6 22 22 6 6 23 23 1 1 15 15 1 1 14 14 3 3 3 5 5 5 12 12 26 26 12 12 27 27 14 14 31 31 15 15 32 32 2 2 2 4 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 7 7 12 12 5 5 20 20 6 6 6 6 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 10 11 14 15 6 13 4 21 8 9 8 9 3 16 3 16 10 22 10 22 11 23 11 23 8 24 8 24 9 25 9 25 7 24 7 24 7 25 7 25 17 26 17 26 18 27 18 27 28 29 30 28 29 30 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 34 35 36 34 35 36 119.9932 -60.153 -59.9973 119.9785 89.9985 -89.9947 0.0976 -179.9974 -149.9979 30.1512 29.9948 -149.856 -179.7107 -0.0014 0.2961 -179.9946 -179.8495 4.5376 -0.0042 -175.6171 179.8455 0.2768 0.0001 -179.5686 179.8424 -1.0704 -0.0113 179.0759 -179.8467 -0.3456 0.0071 179.5082 0.0098 -179.0953 175.9326 -3.1725 -0.0016 -179.5157 179.5791 0.065 179.9615 -0.4124 -0.0142 179.612 -179.9731 -0.0178 0.0026 179.9579 10.8019 -107.9967 129.4428 -168.9312 72.2703 -50.2902 0.0153 179.9159 -179.6211 0.2796 0.008 179.9858 -179.9483 0.0295 -0.0048 179.9768 -179.9055 0.0761 -0.0069 -179.9884 -179.9846 0.0338 179.6889 -61.2619 60.656 -0.4032 118.6461 -119.4361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65465 LenC2= 10865 LenP2D= 34154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.99D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00240 0.00378 0.00477 0.00859 0.01327 0.01434 0.01825 0.01975 0.02050 0.02068 0.02116 0.02132 0.02155 0.02157 0.02158 0.02159 0.02164 0.02178 0.02185 0.02216 0.02239 0.02258 0.02289 0.02376 0.02403 0.02544 0.03632 0.03669 0.06194 0.07123 0.07448 0.07450 0.14846 0.15123 0.15622 0.15830 0.15883 0.15979 0.16000 0.16003 0.16016 0.16030 0.16042 0.16094 0.16211 0.16533 0.16620 0.17777 0.20122 0.21120 0.21960 0.22072 0.22127 0.22397 0.23306 0.23921 0.24174 0.25045 0.25215 0.25477 0.25835 0.26768 0.27412 0.30916 0.31326 0.32358 0.33165 0.33851 0.34263 0.34352 0.34442 0.34506 0.34725 0.34748 0.35128 0.35146 0.35173 0.35256 0.35268 0.35278 0.35323 0.35370 0.36810 0.37881 0.41817 0.42382 0.42658 0.42787 0.44487 0.45424 0.46127 0.46401 0.46431 0.46930 0.47520 0.49001 0.49535 0.52278 0.59229 0.89577 0.91253 RFO step: Lambda=-1.91367459D-08. 1 2 3 0.00110829 0.00000145 0.00000000 0.00000143 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.48090 3.49363 2.75833 2.75543 2.38715 2.33434 2.71042 2.66757 2.68691 2.68755 2.66885 2.67143 2.66640 2.05923 2.65897 2.06427 2.06877 2.06846 2.67324 2.67527 2.87233 2.67015 2.06898 2.67176 2.07022 2.07819 2.08859 2.08396 2.67419 2.07087 2.67239 2.07070 2.07007 2.85077 2.08161 2.07884 2.08895 1.78611 1.98416 1.99396 2.02368 2.26450 2.11645 2.08011 2.08662 2.07930 2.11808 2.08383 2.08548 2.09236 2.10535 2.09850 2.09764 2.08665 2.11116 2.09108 2.08090 2.10057 2.09320 2.08942 2.13406 2.04738 2.10050 2.10447 2.15003 2.02868 2.08662 2.09734 2.09922 2.08845 2.09510 2.09961 1.87436 1.93419 1.95418 1.89473 1.91829 1.88744 2.10328 2.08324 2.09659 2.10070 2.08438 2.09806 2.08669 2.09847 2.09803 2.14730 1.88209 2.25379 1.91164 1.94602 1.90196 1.92759 1.88040 1.89481 2.21421 -0.99523 -0.58960 2.60555 1.59445 -1.59135 0.08804 -3.05097 -2.99244 0.15276 0.20085 -2.93713 -3.09836 0.03996 -0.00919 3.12913 3.12666 -0.01425 -0.01856 3.12372 -3.13743 0.03470 0.00772 -3.10334 3.08194 -0.07090 0.00685 3.13720 -3.09145 0.04759 -0.01789 3.12115 0.01136 -3.11905 -3.13093 0.02185 0.01062 -3.12842 3.12187 -0.01717 -3.09584 0.04524 -0.00941 3.13167 3.08488 -0.06453 -0.00423 3.12954 0.13806 -1.92881 2.24537 -3.00016 1.21614 -0.89286 0.01479 -3.13980 -3.12629 0.00231 0.01265 -3.13941 -3.12110 0.01003 -0.00646 3.13495 -3.13496 0.00645 -0.00735 3.13442 -3.13839 0.00338 -2.46755 -0.32868 1.76256 0.67684 2.81571 -1.37624 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 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 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 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 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00003 -0.00004 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00002 0.00001 -0.00003 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0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00329 0.00354 0.00363 0.00355 0.00380 0.00389 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00008 -0.00008 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00001 -0.00007 -0.00001 0.00010 -0.00011 -0.00011 0.00004 0.00006 -0.00012 0.00000 -0.00003 -0.00004 -0.00034 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0.00438 3.48086 3.49360 2.75829 2.75548 2.38715 2.33435 2.71044 2.66757 2.68693 2.68755 2.66886 2.67144 2.66639 2.05922 2.65897 2.06426 2.06877 2.06846 2.67321 2.67531 2.87235 2.67017 2.06899 2.67173 2.07023 2.07820 2.08859 2.08395 2.67417 2.07087 2.67242 2.07071 2.07007 2.85077 2.08165 2.07879 2.08895 1.78612 1.98415 1.99399 2.02364 2.26452 2.11643 2.08013 2.08662 2.07937 2.11804 2.08381 2.08547 2.09234 2.10537 2.09849 2.09767 2.08663 2.11118 2.09104 2.08092 2.10059 2.09319 2.08941 2.13417 2.04728 2.10049 2.10448 2.15003 2.02867 2.08662 2.09736 2.09921 2.08847 2.09508 2.09962 1.87435 1.93418 1.95417 1.89474 1.91832 1.88743 2.10329 2.08321 2.09661 2.10070 2.08439 2.09805 2.08668 2.09848 2.09803 2.14729 1.88208 2.25381 1.91160 1.94617 1.90179 1.92765 1.88018 1.89501 2.21369 -0.99578 -0.58960 2.60554 1.59404 -1.59181 0.08793 -3.05085 -2.99283 0.15232 0.20052 -2.93751 -3.09838 0.03993 -0.00927 3.12904 3.12661 -0.01421 -0.01855 3.12381 -3.13738 0.03471 0.00770 -3.10339 3.08192 -0.07095 0.00686 3.13717 -3.09144 0.04764 -0.01790 3.12118 0.01135 -3.11903 -3.13101 0.02179 0.01064 -3.12844 3.12192 -0.01716 -3.09582 0.04525 -0.00937 3.13171 3.08487 -0.06456 -0.00427 3.12949 0.13821 -1.92866 2.24555 -3.00000 1.21631 -0.89267 0.01478 -3.13981 -3.12630 0.00230 0.01267 -3.13940 -3.12107 0.01005 -0.00648 3.13497 -3.13498 0.00647 -0.00733 3.13440 -3.13837 0.00336 -2.46379 -0.32478 1.76670 0.68084 2.81986 -1.37185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.005597 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.377204e-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 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 21 7 12 5 20 13 20 6 13 8 9 10 11 10 22 11 23 24 25 14 15 16 17 26 18 27 28 29 30 19 31 19 32 33 21 34 35 36 1.842 1.8488 1.4596 1.4581 1.2632 1.2353 1.4343 1.4116 1.4219 1.4222 1.4123 1.4137 1.411 1.0897 1.4071 1.0924 1.0947 1.0946 1.4146 1.4157 1.52 1.413 1.0949 1.4138 1.0955 1.0997 1.1052 1.1028 1.4151 1.0959 1.4142 1.0958 1.0954 1.5086 1.1015 1.1001 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 2 2 6 5 5 8 1 1 10 6 6 10 6 6 11 7 7 8 7 7 9 1 1 14 3 3 5 12 12 17 12 12 18 13 13 13 28 28 29 14 14 19 15 15 19 17 17 18 2 2 4 20 20 20 34 34 35 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 12 20 6 13 13 8 9 9 10 11 11 10 22 22 11 23 23 8 24 24 9 25 25 14 15 15 5 16 16 17 26 26 18 27 27 28 29 30 29 30 30 19 31 31 19 32 32 18 33 33 4 21 21 34 35 36 35 36 36 102.3367 113.6841 114.2456 115.9482 129.7464 121.2637 119.1817 119.5543 119.135 121.3571 119.3949 119.4891 119.8834 120.6275 120.2351 120.186 119.556 120.9605 119.8098 119.2266 120.3536 119.9315 119.7148 122.2725 117.306 120.3499 120.5773 123.1877 116.2347 119.5545 120.1689 120.2766 119.6596 120.0401 120.2988 107.393 110.8212 111.9661 108.5603 109.91 108.1425 120.509 119.3609 120.1259 120.3615 119.4259 120.2098 119.5584 120.2334 120.2082 123.0311 107.836 129.1327 109.5289 111.4985 108.9742 110.443 107.7387 108.5646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 7 7 20 20 5 5 2 2 13 13 2 2 6 6 5 5 9 9 5 5 8 8 1 1 11 11 1 1 10 10 6 6 22 22 6 6 23 23 1 1 15 15 1 1 14 14 3 3 3 5 5 5 12 12 26 26 12 12 27 27 14 14 31 31 15 15 32 32 2 2 2 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 7 7 12 12 5 5 20 20 6 6 6 6 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 10 11 14 15 6 13 4 21 8 9 8 9 3 16 3 16 10 22 10 22 11 23 11 23 8 24 8 24 9 25 9 25 7 24 7 24 7 25 7 25 17 26 17 26 18 27 18 27 28 29 30 28 29 30 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 34 35 36 34 35 126.865 -57.0228 -33.7818 149.2872 91.3554 -91.1774 5.044 -174.8077 -171.4544 8.7527 11.508 -168.285 -177.5229 2.2897 -0.5268 179.2858 179.1445 -0.8162 -1.0634 178.976 -179.7614 1.9883 0.4421 -177.8082 176.5822 -4.0623 0.3926 179.7481 -177.1271 2.7265 -1.0248 178.8288 0.6507 -178.7084 -179.3889 1.2519 0.6087 -179.2452 178.87 -0.9839 -177.3787 2.5918 -0.5389 179.4316 176.7509 -3.6974 -0.2422 179.3095 7.9104 -110.5128 128.6501 -171.8968 69.68 -51.1571 0.8472 -179.8972 -179.1233 0.1323 0.7249 -179.8749 -178.8256 0.5746 -0.3702 179.6196 -179.6201 0.3697 -0.421 179.5892 -179.8164 0.1937 -141.3804 -18.8321 100.9872 38.7798 161.3281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2410999999998 AuxInfo=1/0/N:16,21,19,17,18,14,15,8,9,10,11,13,20,6,12,7,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36SOO1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s1;s6;s6;s7s8;s7s9;s1;s3s5;s12;s12;s13;s14;s15;s17s18;s2s4;s20;s8;s9;s10;s11;s14;s15;s16;s16;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.827422 0.000000 6.663142 3.552022 0.000000 7.158866 2.319089 4.175048 0.000000 5.966948 1.417291 2.336904 2.670556 0.000000 4.538985 2.489808 2.881434 3.345092 1.427969 0.000000 1.781980 5.082589 5.031608 5.531383 4.184975 2.757009 0.000000 4.058496 3.676049 2.762481 3.934770 2.416620 1.378692 2.415885 0.000000 4.057961 2.913452 4.161118 4.048555 2.415856 1.378710 2.416022 2.415791 0.000000 2.758604 4.837283 4.024018 5.025251 3.690858 2.387486 1.394829 1.394673 2.789526 0.000000 2.757595 4.286706 5.087032 5.115047 3.690546 2.387656 1.394908 2.789587 1.394891 2.415859 0.000000 1.786919 7.134728 7.683925 7.189386 6.557597 5.194650 2.759364 4.949446 4.502022 3.827809 3.228325 0.000000 6.806829 2.376864 1.231709 3.264848 1.388774 2.465005 5.061332 2.898152 3.648576 4.270667 4.811773 7.604242 0.000000 2.758336 6.987041 7.653732 6.603955 6.480684 5.221948 3.225038 4.914729 4.731387 3.946556 3.715646 1.392654 7.520071 0.000000 2.758370 7.916046 8.786963 8.151570 7.489276 6.164294 3.823869 6.116652 5.239096 5.053902 3.946506 1.392472 8.622997 2.415919 0.000000 8.269552 2.659069 2.362541 3.499483 2.456122 3.804615 6.504543 4.377486 4.831713 5.761674 6.114111 8.967695 1.513879 8.816590 9.939028 0.000000 4.058583 7.650391 8.739275 7.093342 7.357727 6.214093 4.498243 6.065114 5.631854 5.238396 4.729926 2.412074 8.478425 1.394879 2.789684 9.668795 0.000000 4.058700 8.507466 9.747263 8.553003 8.260098 7.024761 4.945377 7.074352 6.064853 6.116277 4.913563 2.412037 9.470566 2.789684 1.394998 10.702409 2.415845 0.000000 4.572175 8.384994 9.725735 8.067615 8.200703 7.046603 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120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74100 1.22741 0.97711 1.00773 1.06895 0.86469 1.78991 1.79585 1.81217 0.21176 0.21132 0.20835 0.59845 0.66817 0.88159 0.25588 0.49225 0.89784 1.13251 0.85904 0.96510 0.91912 1.28821 0.91680 1.18826 0.42959 0.12878 0.34688 1.13248 0.85921 0.97366 0.84742 1.32667 1.04513 1.02724 0.42652 0.22952 0.35174 1.13252 0.85913 0.97978 0.84444 1.01113 1.30949 1.06506 0.35395 0.41868 0.20857 1.15923 0.83091 0.82938 0.73125 0.99799 0.85679 1.18878 0.12434 0.11158 0.36687 1.17431 0.81400 0.76899 0.25931 0.80770 0.88276 0.92607 -0.12879 0.05002 -0.11516 1.17435 0.81397 0.74289 0.60715 0.86132 0.85489 0.89904 0.01733 0.15347 0.15724 1.17430 0.81401 0.75566 0.52106 0.93344 0.83456 0.88372 0.07486 0.15436 0.17072 1.17429 0.81403 0.75004 0.52973 0.92301 0.85511 0.87957 0.08288 0.23331 0.17684 1.17437 0.81399 0.75400 0.53952 0.91324 0.83650 0.87836 -0.03271 0.23510 0.16717 1.17436 0.81401 0.75550 0.50203 0.92180 0.82845 0.87762 -0.00147 0.10518 0.15979 1.17436 0.81398 0.74523 0.58082 0.86014 0.84277 0.90936 0.14281 0.02691 0.11250 1.17449 0.81413 0.79584 0.20743 0.89563 0.85239 0.76123 0.08259 0.07844 0.13391 1.17437 0.81402 0.75700 0.49696 0.85289 0.88753 0.88768 0.18292 -0.00758 0.14954 1.17437 0.81404 0.75562 0.51483 0.84211 0.89370 0.89359 0.09225 0.10478 0.19942 1.17414 0.81425 0.72610 0.71687 0.87668 0.94453 0.93911 0.17437 0.23059 0.20592 1.17439 0.81411 0.75790 0.50112 0.83563 0.89145 0.89690 0.10148 0.09472 0.15283 1.17439 0.81413 0.75770 0.49765 0.84544 0.88572 0.89304 0.19768 0.03034 0.11822 1.17438 0.81415 0.75686 0.51285 0.84156 0.90436 0.87843 0.15742 0.16378 0.03590 1.17460 0.81395 0.81763 0.19181 0.74102 0.87174 0.85342 0.14554 0.06161 0.07014 1.17412 0.81430 0.72824 0.70993 0.94125 0.87698 0.94986 0.20404 0.15021 0.21099 0.51095 0.19810 0.51659 0.22143 0.51674 0.22024 0.51749 0.22885 0.51774 0.22541 0.51787 0.22154 0.50775 0.22580 0.51068 0.23813 0.50983 0.24755 0.51983 0.24347 0.51997 0.24405 0.52012 0.24411 0.50598 0.23576 0.50650 0.24028 0.50645 0.23994 0.6326 5.3847 -2.3025 5.8904 -116.4287 -128.9126 -126.4701 6.5983 -4.0960 -4.2326 7.5084 -4.9754 -2.5330 6.5983 -4.0960 -4.2326 95.0183 94.0435 2.2302 14.3459 112.3057 -50.4024 -6.7093 6.6471 -0.8147 -11.4058 -8467.9926 -2003.9531 -612.5782 -155.0360 113.0369 -38.2573 -7.9640 -9.4170 -5.5719 -1795.8277 -1593.5824 -447.1668 23.0732 -70.7242 -78.9256 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 0 286.2410999999998 AuxInfo=1/0/N:16,21,19,17,18,14,15,8,9,10,11,13,20,6,12,7,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36SOO1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s1;s6;s6;s7s8;s7s9;s1;s3s5;s12;s12;s13;s14;s15;s17s18;s2s4;s20;s8;s9;s10;s11;s14;s15;s16;s16;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.832076 0.000000 6.987358 3.606849 0.000000 7.315335 2.369733 4.259180 0.000000 6.112271 1.459645 2.324354 2.736374 0.000000 4.678130 2.430472 2.971351 3.397730 1.434293 0.000000 1.842014 5.032673 5.293412 5.610098 4.271662 2.837622 0.000000 4.141323 3.758908 2.872025 4.326437 2.489099 1.421851 2.456788 0.000000 4.155690 2.735629 4.363388 3.807356 2.463530 1.422188 2.447162 2.457460 0.000000 2.814381 4.869211 4.221012 5.341464 3.769213 2.446984 1.412295 1.410996 2.818022 0.000000 2.846316 4.138936 5.341603 4.941690 3.754959 2.453114 1.413659 2.832134 1.407067 2.439852 0.000000 1.848751 7.267936 8.009294 7.350643 6.803872 5.433215 2.875077 5.163412 4.657487 4.001281 3.343990 0.000000 7.105827 2.434415 1.263225 3.326637 1.411618 2.576621 5.299996 3.086130 3.813361 4.492429 5.016892 7.943429 0.000000 2.865633 6.837628 7.736673 6.504326 6.452348 5.201106 3.174384 5.034018 4.502476 4.098911 3.449588 1.414617 7.589028 0.000000 2.797026 8.448923 9.363395 8.601525 8.085836 6.722038 4.132190 6.511996 5.815770 5.322420 4.463005 1.415691 9.268801 2.455428 0.000000 8.528012 2.723201 2.451136 3.515829 2.489962 3.884002 6.698935 4.583193 4.915872 5.983208 6.239599 9.261572 1.519970 8.824894 10.563768 0.000000 4.170709 7.693961 8.895682 7.107284 7.486513 6.343161 4.547594 6.307665 5.562003 5.470640 4.615698 2.443256 8.655410 1.412980 2.826924 9.787912 0.000000 4.125526 9.158719 10.339576 9.065114 8.933766 7.641006 5.262374 7.538375 6.673877 6.436637 5.420023 2.446228 10.159827 2.830114 1.413836 11.380578 2.444763 0.000000 4.675782 8.822728 10.136059 8.395995 8.672684 7.481770 5.436541 7.456529 6.568511 6.504555 5.487719 2.829240 9.889977 2.455463 2.453571 11.032099 1.415119 1.414167 0.000000 7.341900 1.458113 4.386746 1.235280 2.442649 3.242798 5.600136 4.461590 3.419242 5.492385 4.697426 7.453946 3.248931 6.763640 8.633485 3.297703 7.406726 9.147707 8.595707 0.000000 8.230661 2.397778 5.759817 2.480697 3.735645 4.462792 6.586221 5.787557 4.270570 6.709562 5.470208 8.165758 4.551178 7.478976 9.202448 4.309237 7.944125 9.588219 9.009513 1.508563 0.000000 4.991454 4.152075 2.167792 4.566327 2.723742 2.180142 3.444943 1.089695 3.445220 2.178297 3.921770 6.077562 2.786110 5.904466 7.441694 4.285082 7.160750 8.469866 8.353692 4.834819 6.258482 0.000000 5.011013 2.349169 4.881481 3.675849 2.688738 2.185897 3.433062 3.449506 1.092362 3.910113 2.165512 5.308037 4.084242 5.096594 6.340682 4.899518 5.977546 7.074257 6.917006 2.988669 3.501289 4.351681 0.000000 2.929773 5.855099 4.650078 6.180128 4.652204 3.436147 2.174912 2.167441 3.912712 1.094744 3.432729 4.250167 5.162244 4.436355 5.519192 6.677446 5.808597 6.668170 6.796664 6.448069 7.723660 2.500820 5.004847 0.000000 2.984957 4.752153 6.375641 5.567030 4.630752 3.443223 2.177313 3.926626 2.169053 3.433111 1.094580 3.090786 5.957923 3.330753 3.947120 7.080895 4.311234 4.812089 4.968968 5.218900 5.733880 5.016206 2.488518 4.339121 0.000000 3.016182 6.065015 6.781449 5.590458 5.588211 4.390660 2.752559 4.180665 3.904607 3.402037 3.079622 2.180952 6.655825 1.094856 3.447371 7.892032 2.180631 3.924927 3.447658 5.955330 6.814245 4.990325 4.587990 3.790851 3.283924 0.000000 2.897790 8.957028 9.755651 9.340386 8.553139 7.161874 4.463594 6.902931 6.254476 5.653841 4.856559 2.181082 9.712415 3.446928 1.095513 11.037873 3.922351 2.182183 3.446881 9.289244 9.855676 7.823489 6.788394 5.786232 4.313906 4.350986 0.000000 9.214631 3.802330 2.544339 4.466432 3.383790 4.684529 7.419000 5.151463 5.831136 6.557617 7.099051 10.063844 2.125808 9.660523 11.389421 1.099733 10.669435 12.256027 11.931811 4.370041 5.367315 4.647863 5.904238 7.125611 7.992777 8.700279 11.832110 0.000000 8.863031 2.825879 3.119705 2.886298 2.863131 4.238507 7.030064 4.993991 5.183315 6.367156 6.517320 9.399910 2.173962 8.804999 10.710730 1.105232 9.646980 11.412238 10.931168 2.869947 3.845975 4.740546 5.096498 7.077885 7.318668 7.843438 11.279910 1.790173 0.000000 8.769110 2.544909 3.224779 3.900161 2.749625 4.140607 6.945580 5.051176 4.941817 6.398677 6.311537 9.499949 2.186418 9.137957 10.734458 1.102782 10.085335 11.553494 11.260586 3.326446 4.019107 4.923255 4.725221 7.186684 7.044539 8.280821 11.160490 1.803203 1.787934 0.000000 5.036539 7.662383 8.945156 6.756873 7.526994 6.523091 5.131227 6.556988 5.836965 5.897431 5.109214 3.433544 8.652187 2.171596 3.922764 9.689406 1.095857 3.440012 2.181773 7.174856 7.681632 7.341239 6.185391 6.263689 4.901989 2.502308 5.018187 10.576714 9.427453 10.034165 0.000000 4.968807 10.126196 11.374507 10.095822 9.943144 8.647855 6.227088 8.560317 7.629558 7.431358 6.357203 3.436499 11.187220 3.925865 2.172997 12.400880 3.440650 1.095769 2.181742 10.132697 10.496890 9.501249 7.977657 7.636326 5.665731 5.020672 2.504914 13.285243 12.447288 12.534004 4.350154 0.000000 5.770965 9.581777 11.043903 9.008258 9.523637 8.397000 6.488019 8.431842 7.466015 7.535672 6.460527 3.924673 10.748800 3.447598 3.446202 11.827927 2.182575 2.181446 1.095434 9.233817 9.542658 9.316278 7.729726 7.834720 5.902978 4.352262 4.352282 12.749776 11.654354 12.051273 2.516717 2.516685 0.000000 9.164282 3.264103 6.308720 2.738872 4.508475 5.346856 7.520491 6.598772 5.275737 7.569292 6.462526 9.016373 5.111703 8.218009 10.061312 4.634450 8.580603 10.362489 9.674880 2.144792 1.101539 6.967346 4.568211 8.541128 6.740424 7.520124 10.770644 5.608139 3.951914 4.416515 8.196809 11.275364 10.131474 0.000000 8.544753 2.417988 5.879591 3.326745 3.873948 4.689441 6.890303 6.077978 4.464658 7.033817 5.710749 8.625446 4.630121 8.089434 9.620309 4.254782 8.633065 10.087171 9.631436 2.168476 1.100074 6.548117 3.582371 8.075145 5.936423 7.472220 10.178120 5.283273 3.994920 3.694236 8.473795 10.959548 10.205640 1.808324 0.000000 7.846970 2.988287 6.418967 2.938257 4.241138 4.643908 6.341912 5.958754 4.137173 6.679629 5.140755 7.579400 5.270172 6.869307 8.517079 5.252819 7.205394 8.795337 8.189034 2.140596 1.105427 6.580905 3.295090 7.715535 5.221628 6.319844 9.199364 6.335195 4.830253 4.987672 6.942599 9.662204 8.663926 1.782512 1.790656 0.000000 0.5448247 0.1305265 0.1130843 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65465 LenC2= 10740 LenP2D= 33574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.39D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1295.38219585858 -1294.42411092219 0.958084936390 -1295.41115107554 -0.987040153351 -1295.85230211798 -0.441151042437 -1295.86732622243 -0.015024104456 -1295.88759016223 -0.020263939794 -1295.89032105402 -0.002730891792 -1295.89057580261 -0.000254748588 -1295.89067340577 -0.000097603162 -1295.89068704292 -0.000013637150 -1295.89069136295 -0.000004320026 -1295.89048812464 0.000203238304 -1295.89048861906 -0.000000494422 -1295.89048834779 0.000000271269 -1295.89048885088 -0.000000503082 -1295.89048886412 -0.000000013245 -1295.89048886552 -0.000000001402 -1295.89048886575 -0.000000000223 -1295.89048886573 0.000000000010 -1295.89048886580 -0.000000000069 -1295.89048887 20 1.291956294339e+03 -6.437308360617e+03 2.150998915551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.48892736e-01 2.11850100e+00 -9.05859513e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014671263 -0.035880065 -0.002086858 -0.008487910 -0.015184367 -0.031244234 -0.018153292 -0.041242862 0.013948880 -0.007582374 -0.014308712 0.026796400 -0.002511234 -0.034695339 0.011299079 0.030477023 0.023123314 -0.005614774 0.001324487 0.002979237 0.000442439 -0.009602583 -0.015291879 0.026487233 -0.016359100 0.008486192 -0.017785134 -0.000183391 -0.006795653 0.004363855 -0.000404292 0.007492384 -0.010511547 0.002220827 0.003067855 -0.001031959 0.039582760 0.026929170 -0.008071150 0.005522014 0.003748043 0.013625138 -0.007219221 -0.005106886 -0.012476397 0.004217130 0.002350717 -0.006496371 0.002394598 0.006053762 0.008014698 -0.008408177 0.004046484 -0.005424428 -0.007299715 0.012181978 0.000380003 0.004925373 0.045867448 0.008796047 0.000498698 0.004041582 0.000473405 0.006802999 0.000515283 -0.001353828 0.004194661 0.003169290 -0.002946090 -0.003403977 -0.002315920 0.002929136 -0.005487765 0.000240833 -0.001962051 0.004553600 -0.004143598 0.002078402 0.001519685 -0.005017266 -0.003673956 -0.000913724 -0.004066629 0.002926165 0.002723475 0.007944675 0.003338846 0.002355363 0.006694408 -0.004664655 0.001423751 0.003326091 0.005340270 -0.004206342 0.001378770 -0.004721867 -0.003344021 0.005825973 0.000596932 -0.000378936 0.001549310 0.003565122 0.004645746 0.001060682 -0.007181771 -0.000764872 0.001975694 -0.008154978 0.045867448 0.012544884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1295.91837747648 -1295.91846179602 -0.000084319538 -1295.91856399752 -0.000102201494 -1295.91856121233 0.000002785186 -1295.91856474509 -0.000003532757 -1295.91856465996 0.000000085132 -1295.91856478823 -0.000000128276 -1295.91856479381 -0.000000005580 -1295.91856479417 -0.000000000357 -1295.91856479425 -0.000000000076 -1295.91856479427 -0.000000000021 -1295.91856479 11 1.290489656832e+03 -6.368072812233e+03 2.117309954520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.092035 -18.863705 -18.802175 -18.755887 -14.105369 -10.064902 -10.025267 -9.970341 -9.941418 -9.940797 -9.939779 -9.921036 -9.920288 -9.917413 -9.913024 -9.912169 -9.911865 -9.911608 -9.911310 -9.910658 -9.908773 -7.693367 -5.716805 -5.711468 -5.702463 -1.058459 -0.994105 -0.961731 -0.841825 -0.792709 -0.781414 -0.731617 -0.715108 -0.701043 -0.689769 -0.679862 -0.670767 -0.633789 -0.596340 -0.573539 -0.555565 -0.550203 -0.530766 -0.513212 -0.473791 -0.468151 -0.460099 -0.452723 -0.438157 -0.430996 -0.420183 -0.413242 -0.406641 -0.404995 -0.399417 -0.397098 -0.387483 -0.383734 -0.379316 -0.376526 -0.367315 -0.361753 -0.359238 -0.346188 -0.335709 -0.328914 -0.318358 -0.315595 -0.307058 -0.305956 -0.292915 -0.276567 -0.265881 -0.250844 -0.238836 -0.230166 -0.221271 -0.214749 -0.184399 -0.083893 -0.066929 -0.051472 -0.043176 -0.039118 -0.033895 -0.022011 0.020570 0.033350 0.057306 0.082488 0.088837 0.094875 0.097738 0.101374 0.110767 0.115206 0.121743 0.129862 0.132246 0.133888 0.137436 0.145885 0.148502 0.151593 0.155208 0.156810 0.167201 0.169889 0.178023 0.195192 0.203093 0.208438 0.212096 0.218765 0.223335 0.239885 0.245148 0.254237 0.258897 0.262879 0.271439 0.274787 0.278338 0.282397 0.295926 0.297835 0.302417 0.313215 0.317425 0.324817 0.326925 0.335928 0.340536 0.346427 0.350759 0.355345 0.357904 0.369107 0.373758 0.375586 0.383677 0.393106 0.397556 0.400074 0.401798 0.405129 0.411206 0.416074 0.424412 0.430975 0.443132 0.449637 0.452077 0.455641 0.458789 0.474421 0.483108 0.499399 0.518776 0.523868 0.530542 0.545778 0.565448 0.581489 0.587051 0.603776 0.604288 0.606800 0.610977 0.620889 0.629237 0.634543 0.655536 0.667854 0.672273 0.695721 0.717515 0.745380 0.755157 0.765639 0.773242 0.782561 0.782963 0.795852 0.822018 0.841469 0.855521 0.860737 0.892113 0.895499 0.909663 0.917307 0.926347 0.932896 0.944189 0.968557 0.973596 0.991770 1.002683 1.017294 1.019809 1.034669 1.044811 1.067714 1.078423 1.088655 1.101801 1.108312 1.115202 1.161105 1.207073 1.219179 1.242907 1.273328 1.287789 1.305582 1.382804 1.436197 1.474715 1.488771 1.616725 1.642866 1.698700 5.142160 5.159868 5.265398 7.494108 22.276369 22.303717 22.340213 22.396454 22.533436 22.540593 22.547933 22.566867 22.575759 22.608732 22.621734 22.633671 22.660140 22.702018 22.767402 22.771712 31.470484 41.455450 41.494686 41.531919 191.758236 121.095999 29.116155 29.116399 29.117207 22.046112 15.957303 15.958261 15.956641 15.955704 15.956159 15.954850 15.954355 15.954683 15.954696 15.954236 15.955739 15.955782 15.956171 15.954690 15.955164 15.956350 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0.83524 0.07522 0.14730 0.19916 1.17433 0.81407 0.74877 0.54361 0.90977 0.88083 0.83927 0.06272 0.21078 0.18908 1.17440 0.81403 0.75416 0.55248 0.90894 0.87291 0.82611 -0.03854 0.21327 0.17044 1.17439 0.81403 0.75422 0.52363 0.91491 0.86166 0.83314 -0.00805 0.09407 0.19845 1.17447 0.81402 0.74699 0.60974 0.87878 0.82554 0.85366 0.07555 0.04186 0.15462 1.17459 0.81414 0.79951 0.23232 0.87809 0.83355 0.75619 0.07936 0.07108 0.13411 1.17439 0.81409 0.75426 0.51892 0.91485 0.87090 0.82665 0.18245 -0.01656 0.14312 1.17439 0.81412 0.75349 0.53317 0.87836 0.88661 0.84699 0.03399 0.14420 0.20964 1.17417 0.81430 0.72529 0.72479 0.86848 0.93577 0.94082 0.16396 0.21436 0.21239 1.17443 0.81415 0.75682 0.52085 0.88263 0.88023 0.83744 0.02778 0.13429 0.20073 1.17443 0.81417 0.75737 0.51402 0.90064 0.86818 0.83101 0.16804 0.03195 0.14923 1.17442 0.81420 0.75529 0.52410 0.88683 0.88918 0.82818 0.08462 0.15553 0.12842 1.17475 0.81391 0.81926 0.24081 0.71073 0.83849 0.85507 0.15174 0.06376 0.05227 1.17415 0.81436 0.72779 0.71784 0.94307 0.88037 0.92839 0.21734 0.15327 0.19169 0.50491 0.18522 0.51356 0.23462 0.51283 0.23060 0.51353 0.22368 0.51323 0.22240 0.51413 0.23798 0.50502 0.23295 0.50432 0.24084 0.50425 0.24669 0.51555 0.25483 0.51561 0.25526 0.51556 0.25439 0.50177 0.24007 0.50417 0.23386 0.49950 0.23827 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.239677 -0.228836 -0.250627 -0.169292 -0.170673 0.461583 -0.259220 -0.342398 -0.373228 -0.248202 -0.160448 -0.175224 0.227072 -0.183067 -0.274958 -0.774337 -0.229337 -0.209036 -0.240759 0.279209 -0.748271 0.309868 0.251814 0.256565 0.262788 0.264366 0.247893 0.262031 0.254843 0.249062 0.229618 0.229129 0.230043 0.258153 0.261968 0.262231 0.00000 5.33403955e-01 2.11270696e+00 -9.69801845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3558 5.3700 -2.4650 6.0622 -112.2197 -124.7651 -133.2209 9.7678 -6.0370 -3.5949 11.1822 -1.3632 -9.8190 9.7678 -6.0370 -3.5949 69.2547 83.7048 8.4073 15.9062 105.4873 -47.5169 3.1195 12.3547 -2.2024 -14.3711 -8695.5084 -1994.1725 -592.3001 -24.9797 -0.4438 80.1543 -32.2754 -160.7901 -17.3736 -1911.6295 -1768.9143 -454.8207 58.0246 -152.1053 -22.3305 0 -1295.9185648 5.557E-9 1.131E-5 8.313703,-1.0134883,-7.3002147,7.2620996,-4.4883752,-2.6727046 C01 [X(C16H15N1O3S1)] 0.533404 2.112707 -0.9698018 @ -0.000004868 0.000012764 -0.000006205 0.000008614 -0.000009921 -0.000008989 -0.000004031 -0.000005382 -0.000005758 -0.000019591 -0.000007606 0.000006169 -0.000002348 0.000002499 -0.000002020 -0.000006451 0.000001022 -0.000010951 -0.000028930 -0.000010345 0.000002078 0.000000413 -0.000010082 -0.000003238 -0.000000794 0.000007713 -0.000003548 0.000011365 0.000003030 -0.000007367 0.000006209 0.000002056 -0.000001109 0.000039663 -0.000000746 0.000024425 -0.000003094 -0.000002011 -0.000003757 -0.000007830 -0.000011965 -0.000010905 -0.000021728 0.000016732 -0.000004272 0.000008243 0.000000765 -0.000012798 -0.000012402 0.000010842 0.000004107 0.000002347 -0.000014432 -0.000005772 0.000010771 0.000009562 0.000019574 0.000030127 0.000013973 0.000026109 0.000029950 -0.000028306 -0.000035109 -0.000001021 -0.000002285 -0.000005462 -0.000000664 0.000004993 0.000000681 -0.000005534 -0.000001839 -0.000005844 -0.000002000 0.000006865 -0.000000805 0.000003591 0.000000366 0.000003819 -0.000000349 0.000005136 -0.000002330 -0.000000329 -0.000008531 -0.000005888 0.000002143 -0.000007569 -0.000002136 -0.000002340 -0.000000069 -0.000003221 0.000004923 -0.000002581 0.000008228 -0.000001311 0.000007552 0.000006790 0.000001053 0.000003797 0.000008400 -0.000012422 0.000003810 0.000018981 -0.000016872 0.000005306 0.000002270 -0.000004504 0.000004886 0.000015854 286.2410999999998 AuxInfo=1/0/N:16,21,19,17,18,14,15,8,9,10,11,13,20,6,12,7,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36SOO1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s1;s6;s6;s7s8;s7s9;s1;s3s5;s12;s12;s13;s14;s15;s17s18;s2s4;s20;s8;s9;s10;s11;s14;s15;s16;s16;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000146617 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2410999999998 0 1 AuxInfo=1/0/N:16,21,19,17,18,14,15,8,9,10,11,13,20,6,12,7,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36SOO1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s1;s6;s6;s7s8;s7s9;s1;s3s5;s12;s12;s13;s14;s15;s17s18;s2s4;s20;s8;s9;s10;s11;s14;s15;s16;s16;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23094.inp" -scrdir="/scratch/" chk=000146617-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 000146617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000023 0.078556 0.028684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.691702e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1664.3546303820 248 576 248 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2410999999998 AuxInfo=1/0/N:16,21,19,17,18,14,15,8,9,10,11,13,20,6,12,7,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36SOO1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s1;s6;s6;s7s8;s7s9;s1;s3s5;s12;s12;s13;s14;s15;s17s18;s2s4;s20;s8;s9;s10;s11;s14;s15;s16;s16;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.832077 0.000000 6.987358 3.606849 0.000000 7.315336 2.369733 4.259180 0.000000 6.112271 1.459645 2.324354 2.736374 0.000000 4.678130 2.430473 2.971352 3.397731 1.434293 0.000000 1.842014 5.032673 5.293412 5.610098 4.271662 2.837622 0.000000 4.141323 3.758908 2.872025 4.326438 2.489098 1.421850 2.456789 0.000000 4.155690 2.735630 4.363389 3.807356 2.463530 1.422188 2.447162 2.457460 0.000000 2.814381 4.869211 4.221013 5.341465 3.769213 2.446983 1.412295 1.410996 2.818022 0.000000 2.846315 4.138936 5.341603 4.941691 3.754959 2.453114 1.413658 2.832134 1.407067 2.439852 0.000000 1.848750 7.267936 8.009295 7.350644 6.803872 5.433215 2.875077 5.163412 4.657487 4.001281 3.343990 0.000000 7.105828 2.434415 1.263225 3.326638 1.411618 2.576622 5.299997 3.086130 3.813362 4.492430 5.016893 7.943429 0.000000 2.865632 6.837627 7.736673 6.504326 6.452347 5.201105 3.174383 5.034017 4.502475 4.098911 3.449587 1.414616 7.589028 0.000000 2.797025 8.448923 9.363396 8.601526 8.085836 6.722038 4.132189 6.511996 5.815770 5.322420 4.463005 1.415690 9.268801 2.455428 0.000000 8.528013 2.723201 2.451136 3.515829 2.489962 3.884003 6.698935 4.583193 4.915872 5.983209 6.239600 9.261572 1.519970 8.824893 10.563768 0.000000 4.170708 7.693962 8.895683 7.107285 7.486513 6.343161 4.547593 6.307666 5.562003 5.470640 4.615698 2.443255 8.655411 1.412981 2.826924 9.787913 0.000000 4.125526 9.158720 10.339577 9.065115 8.933766 7.641006 5.262374 7.538376 6.673877 6.436637 5.420023 2.446228 10.159828 2.830115 1.413836 11.380579 2.444763 0.000000 4.675782 8.822729 10.136060 8.395996 8.672684 7.481770 5.436540 7.456529 6.568511 6.504555 5.487718 2.829240 9.889977 2.455463 2.453571 11.032099 1.415119 1.414167 0.000000 7.341900 1.458114 4.386746 1.235279 2.442649 3.242798 5.600136 4.461590 3.419243 5.492386 4.697427 7.453946 3.248931 6.763639 8.633485 3.297703 7.406727 9.147707 8.595707 0.000000 8.230661 2.397778 5.759818 2.480697 3.735645 4.462792 6.586221 5.787557 4.270570 6.709563 5.470209 8.165758 4.551179 7.478976 9.202448 4.309237 7.944125 9.588220 9.009513 1.508564 0.000000 4.991454 4.152075 2.167793 4.566328 2.723742 2.180142 3.444944 1.089696 3.445221 2.178297 3.921770 6.077562 2.786110 5.904466 7.441694 4.285083 7.160750 8.469867 8.353692 4.834820 6.258482 0.000000 5.011013 2.349170 4.881481 3.675850 2.688738 2.185897 3.433061 3.449506 1.092362 3.910113 2.165512 5.308037 4.084242 5.096594 6.340681 4.899518 5.977546 7.074257 6.917006 2.988670 3.501290 4.351681 0.000000 2.929774 5.855099 4.650079 6.180129 4.652204 3.436147 2.174913 2.167441 3.912712 1.094744 3.432729 4.250168 5.162244 4.436354 5.519191 6.677447 5.808597 6.668171 6.796664 6.448069 7.723660 2.500820 5.004847 0.000000 2.984956 4.752154 6.375642 5.567031 4.630752 3.443224 2.177312 3.926626 2.169053 3.433112 1.094580 3.090785 5.957923 3.330752 3.947120 7.080895 4.311234 4.812089 4.968968 5.218901 5.733881 5.016207 2.488518 4.339121 0.000000 3.016182 6.065015 6.781449 5.590458 5.588210 4.390659 2.752559 4.180665 3.904606 3.402037 3.079622 2.180952 6.655825 1.094856 3.447371 7.892032 2.180631 3.924928 3.447658 5.955329 6.814245 4.990325 4.587990 3.790851 3.283925 0.000000 2.897790 8.957028 9.755652 9.340386 8.553139 7.161874 4.463594 6.902931 6.254476 5.653841 4.856559 2.181082 9.712416 3.446928 1.095513 11.037874 3.922350 2.182183 3.446881 9.289245 9.855677 7.823490 6.788394 5.786232 4.313906 4.350986 0.000000 9.214632 3.802329 2.544339 4.466432 3.383791 4.684530 7.419000 5.151463 5.831136 6.557617 7.099052 10.063845 2.125808 9.660523 11.389421 1.099733 10.669435 12.256028 11.931811 4.370042 5.367315 4.647863 5.904239 7.125612 7.992778 8.700279 11.832111 0.000000 8.863030 2.825878 3.119704 2.886298 2.863130 4.238507 7.030064 4.993990 5.183315 6.367156 6.517320 9.399909 2.173962 8.804998 10.710729 1.105232 9.646980 11.412238 10.931168 2.869947 3.845975 4.740546 5.096498 7.077885 7.318668 7.843438 11.279910 1.790173 0.000000 8.769110 2.544908 3.224778 3.900161 2.749625 4.140607 6.945580 5.051175 4.941818 6.398677 6.311538 9.499949 2.186417 9.137957 10.734458 1.102782 10.085335 11.553495 11.260587 3.326447 4.019108 4.923255 4.725221 7.186684 7.044540 8.280821 11.160490 1.803203 1.787934 0.000000 5.036538 7.662384 8.945156 6.756874 7.526994 6.523091 5.131227 6.556988 5.836965 5.897431 5.109214 3.433544 8.652188 2.171596 3.922764 9.689406 1.095857 3.440012 2.181773 7.174856 7.681632 7.341239 6.185392 6.263689 4.901989 2.502307 5.018187 10.576715 9.427452 10.034165 0.000000 4.968806 10.126196 11.374507 10.095822 9.943144 8.647854 6.227088 8.560317 7.629558 7.431358 6.357202 3.436499 11.187220 3.925865 2.172997 12.400880 3.440649 1.095769 2.181741 10.132697 10.496890 9.501249 7.977657 7.636326 5.665730 5.020672 2.504914 13.285243 12.447288 12.534004 4.350154 0.000000 5.770964 9.581777 11.043904 9.008259 9.523636 8.397000 6.488018 8.431842 7.466015 7.535672 6.460526 3.924673 10.748800 3.447599 3.446201 11.827928 2.182575 2.181446 1.095433 9.233817 9.542658 9.316278 7.729726 7.834719 5.902978 4.352262 4.352282 12.749776 11.654354 12.051273 2.516718 2.516685 0.000000 9.164282 3.264103 6.308720 2.738871 4.508476 5.346857 7.520491 6.598773 5.275738 7.569293 6.462527 9.016374 5.111704 8.218009 10.061313 4.634451 8.580604 10.362489 9.674881 2.144793 1.101540 6.967346 4.568212 8.541129 6.740425 7.520124 10.770645 5.608139 3.951914 4.416516 8.196809 11.275364 10.131475 0.000000 8.544753 2.417988 5.879591 3.326745 3.873948 4.689442 6.890303 6.077978 4.464658 7.033818 5.710750 8.625446 4.630121 8.089434 9.620310 4.254782 8.633066 10.087172 9.631437 2.168476 1.100074 6.548117 3.582371 8.075145 5.936424 7.472220 10.178120 5.283273 3.994920 3.694236 8.473795 10.959548 10.205641 1.808324 0.000000 7.846970 2.988288 6.418968 2.938256 4.241139 4.643908 6.341912 5.958754 4.137173 6.679630 5.140756 7.579400 5.270173 6.869307 8.517078 5.252819 7.205394 8.795337 8.189034 2.140596 1.105427 6.580906 3.295091 7.715535 5.221628 6.319844 9.199364 6.335196 4.830253 4.987673 6.942598 9.662203 8.663926 1.782513 1.790656 0.000000 C16H15NO3S 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 0 286.2410999999998 AuxInfo=1/0/N:16,21,19,17,18,14,15,8,9,10,11,13,20,6,12,7,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36SOO1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s1;s6;s6;s7s8;s7s9;s1;s3s5;s12;s12;s13;s14;s15;s17s18;s2s4;s20;s8;s9;s10;s11;s14;s15;s16;s16;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5448247 0.1305265 0.1130843 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65465 LenC2= 10740 LenP2D= 33574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.39D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1295.42042777790 -1294.40756147743 1.012866300464 -1295.39927881014 -0.991717332713 -1295.87186339114 -0.472584580993 -1295.89336329649 -0.021499905354 -1295.91445292484 -0.021089628347 -1295.91781867778 -0.003365752937 -1295.91818868821 -0.000370010438 -1295.91833892285 -0.000150234639 -1295.91835763741 -0.000018714555 -1295.91836343941 -0.000005802006 -1295.91857722433 -0.000213784911 -1295.91857707096 0.000000153366 -1295.91857742498 -0.000000354018 -1295.91857759820 -0.000000173219 -1295.91857762017 -0.000000021972 -1295.91857762155 -0.000000001384 -1295.91857762172 -0.000000000165 -1295.91857762173 -0.000000000013 -1295.91857762173 0.000000000003 -1295.91857762 20 1.290489588726e+03 -6.368072799502e+03 2.117310002773e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408946. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 6.01D+02 1.39D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.28D+02 3.52D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.21D-01 9.05D-02. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 3.97D-04 1.52D-03. 87 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 7.34D-08 2.43D-05. 16 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.11D-11 4.15D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.69D-15 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.652 -19.493 205.345 17.620 -2.907 136.762 501.064 -38.146 408.396 55.087 -17.801 287.193 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2911S 2017-07-20T18:52:15.000+02:00 -88.09204 -18.86370 -18.80217 -18.75589 -14.10537 -10.06489 -10.02527 -9.97034 -9.94142 -9.94080 -9.93978 -9.92104 -9.92029 -9.91741 -9.91303 -9.91217 -9.91187 -9.91161 -9.91131 -9.91066 -9.90877 -7.69337 -5.71681 -5.71147 -5.70247 -1.05846 -0.99410 -0.96173 -0.84182 -0.79271 -0.78142 -0.73162 -0.71511 -0.70104 -0.68977 -0.67986 -0.67077 -0.63379 -0.59634 -0.57354 -0.55556 -0.55020 -0.53077 -0.51321 -0.47379 -0.46815 -0.46010 -0.45272 -0.43816 -0.43100 -0.42018 -0.41324 -0.40664 -0.40500 -0.39942 -0.39710 -0.38748 -0.38373 -0.37932 -0.37652 -0.36731 -0.36175 -0.35924 -0.34619 -0.33571 -0.32891 -0.31836 -0.31560 -0.30706 -0.30595 -0.29292 -0.27657 -0.26588 -0.25084 -0.23884 -0.23016 -0.22127 -0.21475 -0.18440 -0.08389 -0.06693 -0.05147 -0.04318 -0.03912 -0.03389 -0.02201 0.02057 0.03335 0.05731 0.08249 0.08884 0.09488 0.09774 0.10137 0.11077 0.11521 0.12174 0.12986 0.13224 0.13390 0.13744 0.14589 0.14850 0.15159 0.15522 0.15681 0.16721 0.16989 0.17802 0.19520 0.20309 0.20845 0.21210 0.21878 0.22334 0.23988 0.24515 0.25424 0.25890 0.26288 0.27144 0.27480 0.27834 0.28241 0.29594 0.29785 0.30242 0.31322 0.31743 0.32483 0.32693 0.33594 0.34054 0.34643 0.35076 0.35536 0.35790 0.36910 0.37376 0.37559 0.38368 0.39310 0.39754 0.40006 0.40180 0.40513 0.41120 0.41608 0.42440 0.43097 0.44313 0.44964 0.45208 0.45564 0.45880 0.47441 0.48311 0.49940 0.51877 0.52386 0.53054 0.54579 0.56544 0.58150 0.58705 0.60377 0.60428 0.60680 0.61098 0.62090 0.62923 0.63454 0.65553 0.66785 0.67230 0.69572 0.71753 0.74537 0.75516 0.76564 0.77326 0.78257 0.78297 0.79585 0.82202 0.84147 0.85553 0.86074 0.89213 0.89550 0.90967 0.91731 0.92635 0.93290 0.94419 0.96855 0.97360 0.99177 1.00269 1.01730 1.01981 1.03468 1.04482 1.06773 1.07843 1.08866 1.10181 1.10832 1.11521 1.16111 1.20708 1.21918 1.24291 1.27333 1.28779 1.30559 1.38281 1.43620 1.47472 1.48877 1.61673 1.64287 1.69870 5.14217 5.15987 5.26541 7.49410 22.27637 22.30372 22.34022 22.39645 22.53344 22.54059 22.54793 22.56687 22.57576 22.60874 22.62173 22.63367 22.66014 22.70202 22.76740 22.77171 31.47048 41.45545 41.49469 41.53192 191.75823 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.239713 -0.228850 -0.250637 -0.169311 -0.170688 0.461602 -0.259274 -0.342415 -0.373313 -0.248162 -0.160454 -0.175256 0.227076 -0.183036 -0.274936 -0.774294 -0.229314 -0.209068 -0.240757 0.279264 -0.748281 0.309884 0.251843 0.256560 0.262791 0.264368 0.247872 0.262027 0.254840 0.249053 0.229608 0.229140 0.230047 0.258155 0.261971 0.262232 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O N C C C C C C C C C C C C C C C C 0.239713 -0.228850 -0.250637 -0.169311 -0.170688 0.461602 -0.259274 -0.032531 -0.121470 0.008398 0.102337 -0.175256 0.227076 0.081332 -0.027064 -0.008375 0.000294 0.020072 -0.010710 0.279264 0.034078 0.00000 5.47095802e-01 2.10604680e+00 -9.76580840e-01 3.14652233e+02 -1.94925906e+01 2.05344654e+02 1.76204597e+01 -2.90691933e+00 1.36762378e+02 0.0013 0.0019 0.0020 3.6960 5.7707 9.8859 15.5034 26.2077 27.8336 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3405 26.1041 27.7815 48.6184 55.0328 58.0460 73.5300 79.8628 87.3568 130.1244 143.9667 173.8651 177.2156 226.5333 241.8121 271.2227 314.2561 326.5861 352.2457 379.9227 392.2954 401.8263 407.7433 419.9208 463.7399 480.4373 522.4918 530.8888 552.6100 560.9104 584.4860 611.1439 628.3558 672.1710 681.4993 693.6499 711.7359 730.8421 747.5181 754.8568 829.7079 843.4832 849.6972 897.6060 910.9075 958.4096 968.0401 972.1190 980.2125 983.9865 990.8688 991.4074 1000.4762 1009.1407 1016.6106 1034.4901 1039.9524 1067.5341 1077.6883 1086.5689 1121.7967 1140.5676 1171.3254 1186.3512 1190.2589 1209.6207 1292.9846 1306.6467 1318.7081 1364.0223 1376.7452 1382.3880 1385.3501 1407.4442 1428.1614 1450.3152 1451.7172 1454.8528 1460.7364 1467.6247 1472.9250 1566.8078 1586.2256 1590.2442 1598.3416 1605.2832 1716.2526 3000.6329 3008.0418 3091.6914 3101.4950 3126.8301 3134.3440 3136.7942 3139.2297 3147.0197 3151.3606 3153.5797 3155.5257 3167.9737 3181.2978 3209.5874 6.5130 4.4994 4.6493 4.0210 2.7898 1.9054 2.7451 3.7064 4.3389 6.3650 6.1839 1.1844 3.0946 5.4149 5.9372 7.6214 6.0496 4.8959 3.8999 6.6114 5.9750 3.0099 3.0153 6.6768 5.4907 3.8437 3.6857 3.8726 3.5238 3.6007 4.3049 6.4581 7.0453 6.7681 7.1859 2.2796 4.0608 6.5177 1.5196 6.8158 1.3602 1.2572 1.3761 5.2373 1.3698 1.3251 4.0094 1.3870 1.3642 5.7407 1.5247 2.4251 3.8043 1.9490 3.3406 1.6065 1.6292 2.4023 1.5942 2.7259 1.4642 2.3607 1.0509 1.1201 1.2985 2.6877 1.4421 1.3470 3.4869 6.2824 8.6186 1.2276 1.2109 3.5716 2.1828 1.0620 1.0655 1.0518 2.0569 1.0581 2.3433 7.6063 6.3277 5.9851 6.2405 8.1322 11.4954 1.0377 1.0378 1.0967 1.0948 1.0845 1.0880 1.1004 1.1024 1.0926 1.0898 1.0912 1.0962 1.1016 1.0948 1.0944 0.0008 0.0018 0.0021 0.0056 0.0050 0.0038 0.0087 0.0139 0.0195 0.0635 0.0755 0.0211 0.0573 0.1637 0.2045 0.3303 0.3520 0.3077 0.2851 0.5623 0.5418 0.2863 0.2954 0.6937 0.6957 0.5227 0.5928 0.6431 0.6340 0.6675 0.8665 1.4211 1.6389 1.8017 1.9664 0.6462 1.2120 2.0511 0.5003 2.2882 0.5517 0.5270 0.5853 2.4861 0.6697 0.7171 2.2137 0.7722 0.7722 3.2748 0.8820 1.4044 2.2436 1.1694 2.0342 1.0130 1.0381 1.6130 1.0909 1.8962 1.0856 1.8094 0.8495 0.9288 1.0839 2.3170 1.4205 1.3550 3.5726 6.8869 9.6249 1.3821 1.3692 4.1684 2.6231 1.3162 1.3230 1.3116 2.5858 1.3428 2.9953 11.0015 9.3805 8.9176 9.3930 12.3470 19.9497 5.5048 5.5325 6.1766 6.2046 6.2473 6.2975 6.3792 6.4006 6.3756 6.3764 6.3941 6.4308 6.5140 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