Gaussian 09 GINC-KIMIK2025 CBGUSER 000144890 EM64L-G09RevD.01 21-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 222.19889999999992 0 1 AuxInfo=1/0/N:10,15,16,14,5,9,12,6,7,11,13,8,4,2,3,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:35SOONCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s6;s2s9;s8;s3s11s12;s1;s2;s3;s5;s5;s6;s9;s10;s10;s10;s12;s4;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4023.inp" -scrdir="/scratch/" chk=000144890.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 000144890 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 10 10 10 11 12 12 14 14 14 15 15 15 16 16 16 8 14 11 15 13 16 6 25 26 6 7 17 18 10 19 8 9 12 11 20 21 22 23 13 13 24 27 28 29 30 31 32 33 34 35 1.7884 1.8139 1.3622 1.4263 1.3623 1.4262 1.4657 1.0192 1.0193 1.5396 1.5099 1.1001 1.0933 1.5288 1.0956 1.3873 1.3882 1.395 1.3948 1.0837 1.0948 1.0959 1.0962 1.3948 1.3949 1.0877 1.0929 1.0933 1.0932 1.0953 1.0951 1.0954 1.0947 1.0934 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 11 13 6 6 25 6 6 6 7 7 17 4 4 4 5 5 10 5 5 8 1 1 7 7 7 11 6 6 6 21 21 22 2 2 9 8 8 13 3 3 11 1 1 1 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 16 16 16 14 15 16 25 26 26 7 17 18 17 18 18 5 10 19 10 19 19 8 9 9 7 12 12 11 20 20 21 22 23 22 23 23 9 13 13 13 24 24 11 12 12 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 101.5428 117.0295 117.0305 109.5965 109.7224 106.3492 113.6116 109.0995 108.8035 106.9529 113.5295 104.3443 109.4797 108.3394 107.4666 112.549 110.5122 108.3395 121.4926 117.4674 121.04 122.1977 118.315 119.4873 119.4718 117.6233 122.8929 111.3918 111.4635 110.975 108.0132 106.9745 107.8272 119.452 120.5497 119.9982 119.9932 121.0876 118.9165 120.5254 119.4651 120.0095 110.8902 110.3727 109.0654 109.4629 108.4007 108.5926 111.6266 107.0666 111.669 106.8023 112.4676 106.8127 110.4936 108.2663 110.6259 108.651 110.0877 108.653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 15 15 11 11 11 16 16 13 13 13 25 25 25 26 26 26 7 7 7 17 17 17 18 18 18 6 6 17 17 18 18 4 4 4 5 5 5 19 19 19 5 5 9 9 5 5 8 8 1 1 7 7 7 7 20 20 2 2 9 9 8 8 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 8 8 14 14 14 11 11 15 15 15 13 13 16 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 7 12 27 28 29 9 13 30 31 32 11 12 33 34 35 5 10 19 5 10 19 4 10 19 4 10 19 4 10 19 8 9 8 9 8 9 21 22 23 21 22 23 21 22 23 1 12 1 12 11 20 11 20 13 24 13 24 2 13 2 13 3 12 3 12 3 11 3 11 119.9499 -59.9971 66.7135 -54.7645 -173.9863 0.0361 179.9981 -63.7697 179.6789 63.092 -90.0036 90.0285 -61.4909 179.6347 60.6805 -60.2893 176.6333 59.7735 -176.7157 60.207 -56.6529 178.3103 -61.1427 60.129 59.0925 179.6395 -59.0887 -54.1651 66.3819 -172.3464 120.0014 -60.0308 -119.5623 60.4055 -5.029 174.9388 -175.1776 64.0997 -56.1013 63.6221 -57.1006 -177.3016 -58.8814 -179.6041 60.1949 0.0317 179.9781 -179.935 0.0114 -179.9817 -1.1997 -0.0137 178.7683 179.9441 -0.6584 -0.0044 179.3932 179.9712 0.009 1.2564 -178.7058 0.0683 -179.964 -179.97 -0.0022 179.968 -0.0001 0.5574 -179.4107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 210 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 35 35 35 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= 9591 NPrTT= 47363 LenC2= 8715 LenP2D= 27876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.70D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00259 0.00282 0.00373 0.00399 0.00463 0.00705 0.00929 0.01297 0.01600 0.01806 0.02008 0.02112 0.02133 0.02181 0.02202 0.02264 0.02390 0.02432 0.02579 0.04295 0.04404 0.05238 0.05371 0.05581 0.05675 0.05915 0.09179 0.09550 0.09849 0.10117 0.10442 0.10715 0.10789 0.12927 0.13471 0.14268 0.15048 0.15718 0.15857 0.15942 0.15999 0.16006 0.16013 0.16021 0.16044 0.16075 0.16121 0.16166 0.16359 0.16465 0.16662 0.18340 0.20488 0.21604 0.22638 0.22996 0.23733 0.24247 0.24463 0.24715 0.25129 0.26298 0.27631 0.28847 0.29307 0.30049 0.31806 0.33184 0.33792 0.33907 0.34024 0.34141 0.34176 0.34213 0.34261 0.34293 0.34299 0.34415 0.34430 0.34501 0.34562 0.34668 0.34838 0.35100 0.35824 0.36687 0.39583 0.40348 0.42880 0.44121 0.44481 0.44596 0.46410 0.47297 0.48458 0.49376 0.53190 0.56060 RFO step: Lambda=-2.49520470D-08. 1 2 0.00079906 0.00000070 0.00000067 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 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.49933 3.57878 2.65748 2.76793 2.65668 2.79257 2.79305 1.93699 1.93592 2.94871 2.87189 2.09816 2.08481 2.91133 2.11652 2.68641 2.68594 2.67424 2.66845 2.06964 2.08521 2.08629 2.09262 2.70087 2.66185 2.06669 2.07980 2.08110 2.08197 2.09279 2.07867 2.09188 2.09320 2.08006 2.08274 1.73750 2.05248 2.05438 2.00338 1.99667 1.96357 1.98394 1.88032 1.87061 1.90991 1.93693 1.87833 1.88595 1.90341 1.96477 1.95461 1.87529 1.88083 2.15596 2.07361 2.05342 2.13435 2.04915 2.09945 2.13535 2.05897 2.08885 1.93507 1.91890 1.93457 1.89399 1.88456 1.89563 2.16608 2.03353 2.08344 2.12535 2.10177 2.05601 2.16903 2.04236 2.06918 1.91640 1.92122 1.85671 1.92720 1.92217 1.91895 1.94494 1.83463 1.93949 1.91410 1.91395 1.91524 1.92639 1.82896 1.93872 1.91584 1.92036 1.93185 1.47401 -1.69113 1.04125 -1.08395 3.12086 0.05273 -3.07158 -1.11529 3.09571 1.02500 -0.95289 2.26776 -1.02885 -3.09034 1.10611 -1.05813 3.09646 1.00993 2.91681 0.78822 -1.29831 3.02936 -1.15708 0.90506 0.90992 3.00667 -1.21437 -1.10704 0.98970 3.05185 1.90781 -1.21208 -2.27252 0.89077 -0.20218 2.96111 3.12589 1.03154 -1.06451 1.03935 -1.05499 3.13214 -1.01949 -3.11383 1.07330 -0.00549 -3.12288 3.11464 -0.00275 3.10957 -0.02503 -0.01161 3.13698 -3.11130 0.01916 0.00724 3.13770 -3.10253 0.02133 0.03196 -3.12737 0.04750 3.10891 -3.07768 -0.01627 3.06962 0.00240 -0.06112 -3.12835 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00007 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00004 0.00025 0.00025 -0.00020 -0.00021 -0.00022 -0.00036 -0.00032 -0.00073 -0.00072 -0.00071 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00002 0.00004 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00013 0.00010 0.00015 0.00012 0.00015 0.00012 0.00002 0.00004 0.00003 0.00001 0.00003 0.00002 0.00003 0.00004 0.00003 -0.00005 -0.00005 -0.00003 -0.00002 0.00005 0.00005 0.00003 0.00002 0.00000 -0.00005 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00004 0.00007 0.00015 0.00008 0.00003 0.00002 0.00003 -0.00005 0.00005 -0.00001 -0.00001 0.00005 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00007 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00010 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00008 -0.00006 0.00007 0.00004 0.00003 0.00001 -0.00005 -0.00004 -0.00001 0.00010 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00011 0.00003 0.00008 0.00000 -0.00002 0.00002 0.00006 0.00003 -0.00004 0.00002 -0.00003 -0.00004 -0.00002 0.00002 0.00000 -0.00006 -0.00001 0.00006 0.00000 -0.00001 0.00001 -0.00002 -0.00008 0.00001 0.00007 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00006 0.00005 -0.00002 0.00001 -0.00010 -0.00010 0.00017 0.00062 0.00060 0.00060 0.00034 0.00030 -0.00017 -0.00015 -0.00013 0.00008 0.00012 -0.00114 -0.00115 -0.00110 0.00033 0.00026 0.00027 0.00035 0.00028 0.00029 0.00006 0.00004 0.00010 0.00010 0.00008 0.00015 0.00008 0.00007 0.00013 -0.00081 -0.00073 -0.00092 -0.00083 -0.00086 -0.00078 0.00027 0.00019 0.00024 0.00029 0.00021 0.00026 0.00025 0.00016 0.00022 0.00049 0.00022 0.00041 0.00013 -0.00018 -0.00018 -0.00010 -0.00010 -0.00028 -0.00033 -0.00002 -0.00007 -0.00009 -0.00004 -0.00009 -0.00005 0.00023 0.00019 0.00019 0.00015 -0.00016 -0.00012 -0.00011 -0.00008 0.00016 0.00006 0.00003 0.00001 0.00003 -0.00004 0.00003 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00013 0.00002 -0.00004 -0.00003 0.00001 0.00000 -0.00007 -0.00004 0.00006 0.00003 0.00000 0.00003 -0.00004 -0.00002 -0.00001 0.00008 -0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00010 0.00002 0.00008 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00003 0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00005 -0.00002 0.00007 -0.00003 0.00003 -0.00001 -0.00004 -0.00007 0.00003 0.00005 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00007 0.00005 -0.00001 0.00005 -0.00011 -0.00011 0.00015 0.00058 0.00058 0.00056 0.00059 0.00055 -0.00037 -0.00036 -0.00035 -0.00028 -0.00021 -0.00187 -0.00187 -0.00181 0.00038 0.00032 0.00032 0.00040 0.00034 0.00033 0.00007 0.00007 0.00012 0.00011 0.00011 0.00016 0.00007 0.00007 0.00012 -0.00068 -0.00063 -0.00076 -0.00071 -0.00071 -0.00065 0.00029 0.00022 0.00027 0.00031 0.00024 0.00028 0.00028 0.00021 0.00025 0.00044 0.00017 0.00038 0.00011 -0.00012 -0.00013 -0.00007 -0.00008 -0.00028 -0.00037 -0.00003 -0.00012 -0.00010 -0.00005 -0.00009 -0.00005 0.00025 0.00017 0.00021 0.00013 -0.00017 -0.00010 -0.00008 -0.00001 3.49949 3.57883 2.65751 2.76794 2.65671 2.79254 2.79308 1.93698 1.93591 2.94875 2.87186 2.09816 2.08482 2.91133 2.11651 2.68635 2.68595 2.67424 2.66845 2.06965 2.08522 2.08628 2.09261 2.70090 2.66184 2.06669 2.07980 2.08110 2.08197 2.09279 2.07867 2.09188 2.09320 2.08006 2.08275 1.73737 2.05249 2.05435 2.00335 1.99668 1.96357 1.98387 1.88028 1.87067 1.90994 1.93693 1.87836 1.88591 1.90339 1.96476 1.95469 1.87527 1.88085 2.15598 2.07363 2.05338 2.13425 2.04917 2.09953 2.13535 2.05897 2.08885 1.93511 1.91893 1.93453 1.89401 1.88454 1.89559 2.16606 2.03354 2.08346 2.12531 2.10175 2.05608 2.16900 2.04239 2.06918 1.91637 1.92116 1.85675 1.92725 1.92216 1.91898 1.94495 1.83462 1.93949 1.91410 1.91396 1.91524 1.92634 1.82903 1.93877 1.91582 1.92041 1.93174 1.47390 -1.69097 1.04182 -1.08337 3.12142 0.05332 -3.07104 -1.11566 3.09535 1.02465 -0.95317 2.26755 -1.03072 -3.09221 1.10430 -1.05775 3.09678 1.01025 2.91721 0.78855 -1.29797 3.02943 -1.15701 0.90519 0.91004 3.00678 -1.21421 -1.10697 0.98978 3.05197 1.90713 -1.21271 -2.27328 0.89006 -0.20289 2.96045 3.12618 1.03176 -1.06424 1.03966 -1.05475 3.13242 -1.01921 -3.11362 1.07355 -0.00506 -3.12271 3.11502 -0.00264 3.10944 -0.02516 -0.01167 3.13690 -3.11159 0.01879 0.00721 3.13759 -3.10262 0.02128 0.03187 -3.12742 0.04775 3.10908 -3.07747 -0.01614 3.06946 0.00230 -0.06120 -3.12836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.003899 0.000799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.997102e-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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 10 10 10 11 12 12 14 14 14 15 15 15 16 16 16 8 14 11 15 13 16 6 25 26 6 7 17 18 10 19 8 9 12 11 20 21 22 23 13 13 24 27 28 29 30 31 32 33 34 35 1.8518 1.8938 1.4063 1.4647 1.4059 1.4778 1.478 1.025 1.0244 1.5604 1.5197 1.1103 1.1032 1.5406 1.12 1.4216 1.4213 1.4151 1.4121 1.0952 1.1034 1.104 1.1074 1.4292 1.4086 1.0936 1.1006 1.1013 1.1017 1.1075 1.1 1.107 1.1077 1.1007 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 11 13 6 6 25 6 6 6 7 7 17 4 4 4 5 5 10 5 5 8 1 1 7 7 7 11 6 6 6 21 21 22 2 2 9 8 8 13 3 3 11 1 1 1 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 16 16 16 14 15 16 25 26 26 7 17 18 17 18 18 5 10 19 10 19 19 8 9 9 7 12 12 11 20 20 21 22 23 22 23 23 9 13 13 13 24 24 11 12 12 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 99.5515 117.5982 117.7074 114.785 114.4007 112.5042 113.6713 107.7346 107.1781 109.4298 110.9779 107.6203 108.0571 109.0571 112.5729 111.9911 107.446 107.7638 123.5275 118.8088 117.6525 122.2893 117.4075 120.2895 122.3463 117.9703 119.6822 110.8712 109.9449 110.8424 108.5179 107.9775 108.6114 124.1074 116.5129 119.3724 121.7738 120.4223 117.8009 124.2762 117.0183 118.5554 109.8017 110.078 106.3819 110.4205 110.1325 109.9476 111.4369 105.1165 111.1247 109.67 109.6613 109.7355 110.3739 104.7916 111.0804 109.7693 110.0286 110.6867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 8 15 15 11 11 11 16 16 13 13 13 25 25 25 26 26 26 7 7 7 17 17 17 18 18 18 6 6 17 17 18 18 4 4 4 5 5 5 19 19 19 5 5 9 9 5 5 8 8 1 1 7 7 7 7 20 20 2 2 9 9 8 8 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 8 8 14 14 14 11 11 15 15 15 13 13 16 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 7 12 27 28 29 9 13 30 31 32 11 12 33 34 35 5 10 19 5 10 19 4 10 19 4 10 19 4 10 19 8 9 8 9 8 9 21 22 23 21 22 23 21 22 23 1 12 1 12 11 20 11 20 13 24 13 24 2 13 2 13 3 12 3 12 3 11 3 84.4547 -96.8944 59.659 -62.1059 178.8124 3.0215 -175.9887 -63.9016 177.371 58.7281 -54.5968 129.9329 -58.9486 -177.0632 63.3753 -60.6266 177.4139 57.8649 167.121 45.1614 -74.3875 173.5694 -66.2958 51.8562 52.1347 172.2694 -69.5785 -63.4289 56.7059 174.8579 109.3095 -69.4473 -130.2058 51.0374 -11.5843 169.6589 179.1 59.103 -60.9921 59.5505 -60.4465 179.4584 -58.4123 -178.4093 61.4956 -0.3147 -178.9277 178.4556 -0.1575 178.1651 -1.4343 -0.6649 179.7356 -178.2646 1.0979 0.4147 179.7772 -177.7617 1.222 1.8311 -179.1852 2.7217 178.1273 -176.3379 -0.9322 175.8764 0.1374 -3.5021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.19889999999992 AuxInfo=1/0/N:10,15,16,14,5,9,12,6,7,11,13,8,4,2,3,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:35SOONCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s6;s2s9;s8;s3s11s12;s1;s2;s3;s5;s5;s6;s9;s10;s10;s10;s12;s4;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.939955 0.000000 5.117255 2.779159 0.000000 5.068824 6.598857 7.822355 0.000000 3.137088 4.858206 5.646682 2.454317 0.000000 4.233481 5.254690 6.405633 1.465734 1.539568 0.000000 2.786899 3.644669 4.137387 3.818171 1.509865 2.551877 0.000000 1.788373 4.152014 3.655529 4.830216 2.528374 3.631483 1.387290 0.000000 4.079700 2.381063 3.663678 4.405316 2.477942 3.070236 1.388170 2.416114 0.000000 4.151311 5.641370 6.399616 2.428152 2.552030 1.528849 3.078672 3.743498 3.679088 0.000000 4.577759 1.362199 2.394086 5.761412 3.768312 4.374663 2.403680 2.789857 1.394793 4.714547 0.000000 2.740599 3.663971 2.381367 6.092618 3.801807 4.785435 2.403276 1.394986 2.789846 4.765130 2.416092 0.000000 4.048339 2.394310 1.362275 6.484551 4.284411 5.086632 2.775152 2.416017 2.415876 5.177997 1.394844 1.394886 0.000000 1.813884 6.532799 5.322519 6.470376 4.355181 5.710287 3.869750 2.790459 4.980531 5.876385 5.235985 3.224415 4.495656 0.000000 6.711233 1.426340 4.203727 6.277140 4.949871 5.084403 4.084758 4.958685 2.696792 5.679458 2.378231 4.792853 3.674868 7.426651 0.000000 5.810850 3.403650 1.426191 8.719994 6.422082 7.366809 4.951655 4.456882 4.466618 7.554033 3.232674 3.218980 2.378181 5.585468 4.750571 0.000000 3.855932 4.989977 6.047957 2.686736 1.100144 2.165412 2.111562 3.203901 2.729425 3.491325 4.043839 4.378235 4.712889 4.725345 4.905275 6.633921 0.000000 2.594441 5.780195 6.186543 2.640845 1.093334 2.156562 2.189321 2.678849 3.416476 2.834713 4.587647 4.068381 4.846183 3.834974 5.992050 6.928726 1.732539 0.000000 5.024156 4.706198 6.291684 2.076711 2.180074 1.095605 2.818649 4.079948 2.805828 2.142850 4.074906 5.037796 5.035602 6.414669 4.298121 7.243917 2.500370 3.067401 0.000000 4.907146 2.667518 4.569827 4.043574 2.614829 2.855820 2.120443 3.377526 1.083655 3.739759 2.182070 3.872361 3.416296 5.851686 2.372405 5.304071 2.605527 3.687706 2.264868 0.000000 4.008412 4.911287 5.510057 3.392644 2.848846 2.181017 2.796999 3.307598 3.216836 1.094759 4.003189 4.076605 4.377250 5.711602 5.118371 6.746339 3.839440 3.276264 2.488143 3.469013 0.000000 3.672868 6.387800 6.766960 2.730053 2.799647 2.182746 3.415769 3.757033 4.324001 1.095860 5.318761 4.869200 5.549294 5.447929 6.573939 7.895895 3.802277 2.645983 3.068623 4.546715 1.772396 0.000000 5.212048 6.264132 7.220306 2.659090 3.504983 2.176859 4.090318 4.810641 4.494854 1.096156 5.496762 5.758003 6.057151 6.957356 6.141201 8.426972 4.322870 3.809517 2.491090 4.382406 1.760892 1.771434 0.000000 2.877653 4.534978 2.601487 6.955585 4.691886 5.696867 3.397413 2.167035 3.877379 5.527941 3.394342 1.087707 2.143845 3.022239 5.763050 3.277836 5.298514 4.776206 6.039074 4.960051 4.826726 5.474735 6.516869 0.000000 5.499872 6.669595 8.079250 1.019247 2.652204 2.046793 4.055415 5.173843 4.520105 3.323837 5.912830 6.426570 6.737588 6.698853 6.223651 8.849939 2.446773 2.926662 2.359699 4.014737 4.184658 3.674805 3.591550 7.335329 0.000000 5.909315 7.042719 8.418497 1.019264 3.347348 2.048316 4.582511 5.617977 5.008999 2.624957 6.322373 6.815141 7.116833 7.399365 6.601898 9.392247 3.609590 3.599840 2.341740 4.543614 3.613148 3.045458 2.415840 7.688579 1.631758 0.000000 2.428643 6.425514 4.788466 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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 H 1S 2S 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74100 1.22741 0.97708 1.00794 1.06901 0.85660 1.80214 1.79104 1.80441 0.21045 0.21183 0.21012 0.74655 0.60960 0.77530 0.67266 0.31535 0.74366 1.13220 0.85947 0.93881 0.88265 1.20420 0.98490 1.28521 0.36510 0.13001 0.43694 1.13215 0.85960 0.93063 0.88774 0.98272 1.36329 1.14394 0.14030 0.45938 0.36503 1.15943 0.83092 0.84525 0.81829 0.96522 1.14614 0.94354 0.22652 0.46205 0.13946 1.17421 0.81407 0.72193 0.67243 0.87604 0.93080 0.89522 0.13158 0.22433 0.17043 1.17437 0.81417 0.73510 0.54106 0.80448 0.90727 0.87712 0.00080 0.17274 0.07549 1.17433 0.81377 0.75410 0.38619 0.91307 0.91793 0.78122 -0.08543 -0.44215 0.11595 1.17428 0.81384 0.73125 0.69291 0.90474 0.88347 0.84581 0.17831 0.04888 0.25954 1.17421 0.81390 0.74244 0.55015 0.91026 0.93858 0.83419 0.13816 0.17317 0.28870 1.17422 0.81427 0.72730 0.67576 0.93002 0.92662 0.86968 0.23807 0.21958 0.12735 1.17433 0.81381 0.77369 0.27807 0.90288 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29.7643 16.3803 28.6743 -38.9674 1.7825 -894.2790 -650.1919 -464.9251 -16.9670 -17.9719 22.1896 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 0 222.19889999999992 AuxInfo=1/0/N:10,15,16,14,5,9,12,6,7,11,13,8,4,2,3,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:35SOONCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s6;s2s9;s8;s3s11s12;s1;s2;s3;s5;s5;s6;s9;s10;s10;s10;s12;s4;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.089177 0.000000 5.182459 2.850973 0.000000 5.142572 6.788980 7.957947 0.000000 3.263887 5.020345 5.794348 2.459490 0.000000 4.209361 5.502823 6.536781 1.478018 1.560392 0.000000 2.874442 3.789474 4.275724 3.835247 1.519740 2.578489 0.000000 1.851767 4.241972 3.717408 4.874338 2.591736 3.627665 1.421585 0.000000 4.171744 2.489709 3.769104 4.492191 2.532120 3.218560 1.421338 2.432410 0.000000 3.912665 6.048408 6.580267 2.458653 2.570735 1.540609 3.150842 3.694047 3.952481 0.000000 4.686904 1.406279 2.506464 5.856448 3.851687 4.512016 2.482311 2.837431 1.412085 4.986989 0.000000 2.800753 3.698803 2.399943 6.151690 3.878526 4.808198 2.460258 1.415146 2.795243 4.783053 2.439573 0.000000 4.138529 2.411388 1.405854 6.588582 4.392546 5.192056 2.874036 2.466990 2.452857 5.355413 1.429240 1.408589 0.000000 1.893806 6.722913 5.906490 5.799385 3.811730 5.141185 3.613346 2.859959 4.822340 5.294922 5.371762 3.683371 4.890349 0.000000 6.955008 1.464725 4.312394 6.555070 5.194481 5.443947 4.299995 5.126054 2.880280 6.212175 2.455918 4.893476 3.747894 7.546861 0.000000 6.339934 2.937888 1.477766 8.891122 6.686148 7.527939 5.198163 4.819646 4.462809 7.782066 3.116712 3.586421 2.468225 6.744721 4.303971 0.000000 4.114287 5.140279 6.262744 2.612067 1.110301 2.173260 2.159858 3.354773 2.762781 3.504440 4.128511 4.533497 4.866157 4.231575 5.110968 6.950787 0.000000 2.700757 5.918268 6.294896 2.693803 1.103233 2.160740 2.174218 2.713522 3.448834 2.750554 4.650003 4.120141 4.926319 3.118181 6.224019 7.252857 1.786470 0.000000 4.920515 4.842823 6.270562 2.170220 2.176507 1.120016 2.742922 3.952954 2.851372 2.163515 4.076168 4.908057 4.984817 5.883163 4.587464 7.172468 2.542440 3.071375 0.000000 5.036172 2.751439 4.670928 4.179419 2.692274 3.096763 2.163302 3.419076 1.095208 4.125335 2.173731 3.890417 3.446444 5.588970 2.543487 5.195137 2.604017 3.755673 2.475131 0.000000 3.561226 5.391885 5.661782 3.425449 2.825771 2.191431 2.828438 3.122175 3.531784 1.103446 4.320345 3.989854 4.530398 5.156343 5.745002 6.933916 3.854374 3.104833 2.495251 3.921552 0.000000 3.501544 6.833542 7.057924 2.701617 2.819001 2.180070 3.543241 3.819402 4.616516 1.104015 5.652027 5.018609 5.833425 4.839912 7.110352 8.299767 3.777602 2.543545 3.087136 4.900575 1.791720 0.000000 4.962002 6.651234 7.345821 2.731907 3.536094 2.194023 4.144151 4.736986 4.746990 1.107366 5.735514 5.729384 6.187054 6.384410 6.668770 8.553562 4.345288 3.771630 2.517291 4.769575 1.788331 1.795955 0.000000 2.907176 4.558020 2.574023 7.009161 4.770540 5.695932 3.453360 2.183134 3.888782 5.481479 3.422020 1.093643 2.148756 3.762556 5.850973 3.774387 5.472837 4.830502 5.884828 4.983979 4.644017 5.573639 6.417062 0.000000 5.709000 6.844812 8.261886 1.025012 2.726036 2.122592 4.122245 5.299981 4.609514 3.391989 6.011973 6.552744 6.877422 6.100805 6.462859 9.055205 2.435867 3.074585 2.525139 4.117131 4.267133 3.673183 3.680747 7.470133 0.000000 5.835908 7.438996 8.635855 1.024445 3.384889 2.117796 4.661635 5.643778 5.256588 2.618291 6.569504 6.883331 7.304551 6.648345 7.138982 9.625124 3.618800 3.578864 2.618193 4.909831 3.667834 2.875404 2.465387 7.712647 1.704103 0.000000 2.491980 6.475882 5.402008 6.633144 4.440343 5.849663 3.916802 3.020191 4.908848 6.053018 5.199927 3.438869 4.556409 1.100585 7.424410 6.093979 4.779194 3.946303 6.454212 5.753084 5.770298 5.719490 7.155139 3.373761 6.876197 7.517475 0.000000 2.496249 6.597502 6.248608 5.168647 3.253332 4.675212 3.353267 3.047809 4.529060 5.120190 5.290269 4.068662 5.096073 1.101268 7.236833 6.987551 3.438936 2.573557 5.420168 5.122699 5.155146 4.728867 6.201101 4.403946 5.323599 6.083852 1.808275 0.000000 2.444840 7.805228 6.855958 6.326681 4.616855 5.827265 4.602238 3.823692 5.872322 5.843207 6.442775 4.627985 5.903048 1.101732 8.631807 7.724543 5.051479 3.753209 6.677249 6.616092 5.785209 5.206818 6.887369 4.551764 6.671261 7.109862 1.805492 1.804014 0.000000 6.996541 2.134848 4.867353 6.322910 4.966174 5.368553 4.248028 5.215681 2.885037 6.367845 2.800132 5.160494 4.147205 7.340275 1.107457 4.752299 4.655270 5.991637 4.577141 2.331913 6.051470 7.204387 6.890291 6.162961 6.073363 6.989971 7.226362 6.893160 8.426071 0.000000 7.954639 2.048346 4.728412 7.589573 6.293870 6.496444 5.370322 6.110938 3.952640 7.216546 3.331621 5.723831 4.457582 8.544095 1.099985 4.471591 6.194528 7.322043 5.593653 3.637600 6.709036 8.143053 7.607896 6.602685 7.477406 8.128593 8.350440 8.264990 9.635357 1.804582 0.000000 6.877456 2.130616 4.774856 5.930575 4.896118 4.837546 4.177284 5.121810 2.849149 5.537053 2.758519 5.068988 4.078251 7.669361 1.106976 5.047827 4.907099 5.963955 3.868553 2.353203 5.119044 6.517658 5.853860 6.061788 5.906762 6.396829 7.694152 7.347704 8.718491 1.810195 1.804914 0.000000 6.204413 3.438522 2.133184 8.960590 6.640443 7.673396 5.204509 4.785753 4.595759 8.042120 3.417818 3.641677 2.762189 6.297729 4.729159 1.107672 6.804443 7.124535 7.417763 5.337683 7.275104 8.467822 8.903774 3.788620 9.056841 9.773394 5.535609 6.512439 7.263067 4.937448 4.985880 5.558119 0.000000 7.063493 3.855108 2.055706 9.868452 7.677861 8.473273 6.170353 5.665533 5.484322 8.606655 4.115224 4.334614 3.338770 7.524392 5.185320 1.100718 8.001404 8.205095 8.117918 6.230987 7.693230 9.108084 9.344350 4.299711 10.079676 10.569756 6.822490 7.870501 8.445642 5.723130 5.205645 5.896702 1.806459 0.000000 6.874816 2.271201 2.137785 8.770508 6.704849 7.437378 5.281661 5.193897 4.288065 7.820485 2.927054 4.124713 2.801693 7.304909 3.470005 1.102140 6.866895 7.410408 6.935692 4.821114 7.023287 8.455954 8.519175 4.539129 8.859240 9.479706 6.737268 7.405741 8.339363 3.962902 3.475297 4.304613 1.810491 1.812015 0.000000 0.5646093 0.3138793 0.2241750 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 47363 LenC2= 8673 LenP2D= 27628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.77D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1070.57466769059 -1070.66710332180 -0.092435631209 -1070.88497269274 -0.217869370940 -1070.88433619829 0.000636494454 -1070.90188637904 -0.017550180751 -1070.90301801731 -0.001131638275 -1070.90305710754 -0.000039090232 -1070.90306395450 -0.000006846954 -1070.90319506920 -0.000131114699 -1070.90319518546 -0.000000116262 -1070.90319530994 -0.000000124476 -1070.90319547824 -0.000000168304 -1070.90319548433 -0.000000006093 -1070.90319548470 -0.000000000371 -1070.90319548475 -0.000000000047 -1070.90319548475 -0.000000000001 -1070.90319548 16 1.067755890363e+03 -5.045075772890e+03 1.641605361289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.52355384e-01 -9.86809186e-01 1.38847992e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031726576 0.006819472 -0.020524521 0.035884240 -0.004305352 -0.006745904 0.022194019 -0.004696806 -0.032615245 -0.010046708 0.002358391 0.007097988 -0.001999717 -0.005533224 0.006476731 -0.001659175 0.005564296 -0.007817170 -0.034163513 0.000405305 0.007264607 0.010899071 0.008988650 -0.002481616 -0.001309433 0.004170046 -0.001424297 0.004050145 0.000678441 -0.002883639 -0.021332527 -0.014768889 0.008788868 0.005537368 -0.000202506 -0.001804259 -0.005061380 0.012560341 0.003025044 0.013251799 0.009651129 0.013568140 0.007282844 -0.018857487 0.002670766 0.010621067 0.001242310 0.009981143 -0.002482451 -0.005820607 0.007501886 -0.001046951 0.005827396 -0.005361025 0.015643401 -0.009333251 -0.000817648 -0.000177656 -0.004773388 0.000913876 0.006347645 0.000306144 -0.001889729 -0.002925708 0.004919738 0.001580708 -0.004707919 -0.004788577 -0.003048642 0.003190897 0.002852294 -0.002633280 -0.002542243 0.002289222 0.013516423 -0.009150281 -0.002844859 -0.008876031 0.006096849 0.002398107 -0.000603753 0.001277488 -0.001537103 0.005722027 -0.004739310 0.003772588 -0.001575498 -0.007456601 0.000858946 0.006033614 0.006341469 -0.000825620 -0.001568054 -0.009150248 -0.000545233 -0.001519826 -0.001210734 0.008446545 0.006202239 0.003601548 -0.000619389 -0.004449338 0.000669283 -0.004657070 0.008295416 0.035884240 0.009701015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1070.92920972318 -1070.92924257022 -0.000032847040 -1070.92924268834 -0.000000118121 -1070.92931781236 -0.000075124016 -1070.92931790892 -0.000000096562 -1070.92931806233 -0.000000153409 -1070.92931821064 -0.000000148315 -1070.92931822079 -0.000000010148 -1070.92931822093 -0.000000000144 -1070.92931822102 -0.000000000086 -1070.92931822097 0.000000000054 -1070.92931822 11 1.066482501357e+03 -4.997428080117e+03 1.618746399388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.070225 -18.799897 -18.774129 -13.966172 -9.967387 -9.957990 -9.956928 -9.931962 -9.926016 -9.924930 -9.915629 -9.910147 -9.906372 -9.901675 -9.888854 -9.870598 -7.671002 -5.694584 -5.689831 -5.679379 -0.976656 -0.944908 -0.799090 -0.780591 -0.715694 -0.702488 -0.673916 -0.660758 -0.640234 -0.626678 -0.596516 -0.571470 -0.549792 -0.515792 -0.501906 -0.475520 -0.451463 -0.436859 -0.429938 -0.420197 -0.413691 -0.399424 -0.393756 -0.388335 -0.386614 -0.377750 -0.375360 -0.367612 -0.363400 -0.340621 -0.333859 -0.326024 -0.319451 -0.310002 -0.300953 -0.296743 -0.291267 -0.284261 -0.274003 -0.258942 -0.234498 -0.208283 -0.187656 -0.179683 -0.169482 -0.035280 -0.034048 0.024657 0.026336 0.035313 0.063063 0.071489 0.082078 0.095504 0.101010 0.105164 0.121435 0.129994 0.132041 0.134529 0.138146 0.152572 0.154796 0.160044 0.162973 0.168069 0.175149 0.180391 0.183321 0.185642 0.186983 0.192774 0.196450 0.208211 0.219743 0.221527 0.224176 0.228918 0.239521 0.243407 0.251729 0.262286 0.264863 0.273890 0.279819 0.290647 0.292491 0.301752 0.307724 0.319856 0.324011 0.333250 0.338371 0.351674 0.363816 0.372338 0.381526 0.392269 0.405130 0.414449 0.416183 0.429369 0.439292 0.446150 0.451941 0.467893 0.471701 0.490301 0.496210 0.500371 0.513655 0.529208 0.543739 0.553884 0.565808 0.591588 0.597756 0.615057 0.643490 0.653383 0.661167 0.696524 0.736252 0.746447 0.757693 0.770397 0.781092 0.812604 0.845505 0.853949 0.866329 0.866714 0.903043 0.910504 0.924502 0.944295 0.964513 0.989004 0.994157 1.008757 1.021163 1.034983 1.042993 1.048526 1.063969 1.072819 1.077034 1.085824 1.091429 1.110686 1.118207 1.129893 1.138933 1.152415 1.167173 1.192583 1.203971 1.218797 1.248008 1.316727 1.341606 1.367406 1.433870 1.471010 1.751218 1.796899 5.170565 5.214808 5.223301 7.500797 22.301532 22.508349 22.525642 22.534627 22.555906 22.572595 22.611980 22.655265 22.678370 22.699248 22.714652 22.810005 31.486647 41.557321 41.565226 191.754255 121.096192 29.116442 29.117336 22.049575 15.955640 15.958302 15.955918 15.958591 15.961534 15.955318 15.955046 15.956989 15.953052 15.953518 15.955863 15.956416 18.393154 17.453271 17.460530 17.473848 2.505581 2.574614 1.695458 1.602080 1.785906 1.636179 1.688033 1.586037 1.615174 1.504782 1.611845 1.831408 1.452415 1.679650 1.596696 1.517059 1.410736 1.467736 1.365510 1.189201 1.330468 1.173921 1.181273 1.094591 1.325357 1.187526 1.252342 1.083402 1.247027 1.265539 1.226082 1.416716 1.375218 1.355058 1.381651 1.865548 1.342927 1.658646 1.871521 1.723798 1.952928 1.609166 1.849665 1.882908 1.635335 1.554819 1.649071 2.028005 1.905728 2.169985 1.873583 1.239631 1.175371 1.488249 1.465452 1.312361 1.176502 1.205619 1.510798 1.276174 1.166907 1.390339 1.186885 1.351452 1.180050 1.210725 1.381568 1.094014 1.155577 1.300137 1.445020 1.156906 1.706520 1.478254 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105.841520 105.841565 495.289138 1.066482501357D+03 PT7927.900S 2017-07-21T23:50:03.000+02:00 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 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.227849 -0.219483 -0.264779 -0.536834 -0.611035 -0.102601 0.671023 -0.533042 -0.563747 -0.702877 0.184868 -0.336612 0.227926 -0.877949 -0.563212 -0.530514 0.197139 0.277583 0.199476 0.261463 0.227855 0.240966 0.198753 0.272415 0.248234 0.254298 0.256781 0.265298 0.261020 0.220359 0.253282 0.225900 0.209872 0.234356 0.225968 0.00000 -9.95799 -9.95693 -9.93196 -9.92602 -9.92493 -9.91563 -9.91015 -9.90637 -9.90168 -9.88885 -9.87060 -7.67100 -5.69458 -5.68983 -5.67938 -0.97666 -0.94491 -0.79909 -0.78059 -0.71569 -0.70249 -0.67392 -0.66076 -0.64023 -0.62668 -0.59652 -0.57147 -0.54979 -0.51579 -0.50191 -0.47552 -0.45146 -0.43686 -0.42994 -0.42020 -0.41369 -0.39942 -0.39376 -0.38834 -0.38661 -0.37775 -0.37536 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0.14161 0.01613 -0.03048 0.10960 0.03521 -0.09903 -0.01508 0.23228 -0.10278 -0.14724 -0.18169 -0.01140 -0.03919 0.01117 -0.05142 -0.09856 0.05952 0.34655 -0.43201 0.02537 -0.20477 0.30843 -0.98685 0.35844 0.58092 -0.79524 -0.11172 0.04486 0.06215 -0.05962 -0.04098 0.04642 -0.62036 -0.00873 0.53048 0.07182 0.26447 -0.84507 -0.41470 -0.20088 0.19978 0.84458 -0.20200 -0.61659 0.21371 0.10720 1.21321 1.20840 -0.14901 -1.36234 0.27403 -0.17740 -0.13726 0.00269 0.18225 0.01312 0.17008 0.17181 0.00170 0.00695 0.00194 -0.00419 -0.00049 -0.00968 -0.14774 -0.13403 0.01350 0.01228 0.03889 -0.00185 0.00793 -0.00042 0.00002 -0.00034 -0.00260 0.01084 0.02866 -0.00071 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74104 1.22735 0.97798 1.00765 1.07298 0.87431 1.80696 1.79368 1.79448 0.20994 0.21188 0.21197 0.80415 0.63623 0.64335 0.80710 0.45655 0.54604 1.13232 0.85937 0.94257 0.90637 1.16977 0.98417 1.27804 0.38375 0.18026 0.44498 1.13232 0.85942 0.94212 0.90673 0.94703 1.34099 1.14051 0.15526 0.46936 0.39102 1.15930 0.83119 0.82873 0.78980 0.94014 1.19753 0.93999 0.21302 0.54322 0.15567 1.17427 0.81408 0.72227 0.68952 0.86287 0.92294 0.89007 0.10709 0.22673 0.17165 1.17444 0.81418 0.73449 0.54467 0.79990 0.89315 0.86322 0.01092 0.17780 0.04936 1.17441 0.81385 0.75287 0.42106 0.90167 0.88250 0.79039 -0.10562 -0.36180 0.09491 1.17441 0.81389 0.73159 0.68507 0.88489 0.84939 0.83575 0.18096 0.09588 0.24039 1.17428 0.81397 0.74090 0.57212 0.89445 0.91739 0.83547 0.12348 0.18646 0.28111 1.17425 0.81430 0.72608 0.68561 0.92561 0.91865 0.86584 0.24729 0.20422 0.13432 1.17442 0.81389 0.76963 0.32712 0.88393 0.80134 0.85566 0.03661 -0.04753 0.16066 1.17438 0.81397 0.75266 0.54175 0.90492 0.90764 0.80655 0.01705 0.16334 0.24383 1.17439 0.81397 0.76441 0.34951 0.78526 0.92446 0.83761 -0.01876 0.01015 0.15904 1.17430 0.81436 0.72295 0.81320 0.95060 0.90834 0.82253 0.25079 0.22216 0.16165 1.17435 0.81430 0.74829 0.68749 0.94609 0.75808 0.92949 0.20539 0.10295 0.16921 1.17437 0.81432 0.74823 0.68858 0.79190 0.97305 0.86196 0.12086 0.19358 0.15486 0.51314 0.29189 0.50832 0.24306 0.51860 0.28611 0.51564 0.23976 0.50953 0.25980 0.50721 0.25665 0.51161 0.29225 0.50978 0.20792 0.50418 0.23758 0.50216 0.22607 0.50770 0.22808 0.50831 0.22973 0.50699 0.24122 0.51199 0.26784 0.51298 0.24231 0.51135 0.26115 0.51282 0.27800 0.51431 0.25582 0.50937 0.23425 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 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.176360 -0.281581 -0.284755 -0.598593 -0.581489 -0.062119 0.635762 -0.492225 -0.539615 -0.696173 0.224269 -0.326096 0.199964 -0.840873 -0.535651 -0.521709 0.194971 0.248618 0.195293 0.244595 0.230669 0.236142 0.196139 0.282293 0.258239 0.271772 0.264222 0.261962 0.251792 0.220171 0.244711 0.227499 0.209181 0.229870 0.256386 0.00000 8.56000644e-02 -1.36388848e+00 1.43627178e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2176 -3.4667 3.6506 5.0391 -100.6831 -91.1123 -105.7057 4.5744 3.7741 0.5344 -1.5161 8.0548 -6.5387 4.5744 3.7741 0.5344 70.6331 -90.5595 20.5429 9.3324 -59.1770 19.4788 -2.4873 -32.4338 32.8768 -6.7709 -3570.3949 -2054.1387 -505.6412 387.5782 46.0369 126.8103 116.6487 -29.0312 90.8367 -930.5021 -719.7536 -459.9312 23.1236 -11.3746 86.4608 0 -1070.9293182 7.952E-9 1.331E-5 -1.1271576,5.9885143,-4.8613566,3.4009335,2.8059399,0.3972822 C01 [X(C12H19N1O2S1)] 0.0856001 -1.3638885 1.4362718 @ -0.000020361 0.000013143 -0.000011026 0.000006666 -0.000001144 0.000005033 0.000017138 0.000010348 0.000018278 -0.000036324 0.000002814 0.000007174 0.000012559 0.000000937 0.000012564 0.000046297 -0.000019831 -0.000021074 -0.000009636 0.000034128 -0.000018456 0.000008504 -0.000070154 0.000010115 0.000000965 -0.000009449 0.000007012 0.000001588 0.000003651 0.000010672 -0.000001199 -0.000002737 0.000000558 0.000023290 0.000005641 -0.000002479 -0.000016582 0.000003089 -0.000007006 0.000005048 0.000011849 0.000027115 -0.000008204 0.000002084 0.000005301 -0.000033931 0.000005111 -0.000027787 -0.000008366 -0.000004532 -0.000002341 0.000000322 0.000013394 0.000007063 -0.000009647 0.000011302 -0.000000815 -0.000001784 0.000004459 0.000002295 -0.000000635 -0.000003322 -0.000009364 -0.000006183 -0.000001676 -0.000001673 -0.000001322 0.000005440 0.000001455 -0.000001230 0.000008490 -0.000000906 0.000004087 0.000002744 -0.000002013 0.000005426 -0.000004644 0.000006192 -0.000000288 0.000001858 -0.000008537 -0.000006012 -0.000011531 0.000002545 0.000000275 0.000003072 0.000000457 0.000004844 -0.000002194 -0.000003552 0.000002303 -0.000003506 -0.000000931 0.000002181 -0.000001538 -0.000005790 0.000005359 0.000004040 -0.000000608 0.000009340 -0.000009712 -0.000000258 0.000005512 -0.000001623 0.000000788 222.19889999999992 AuxInfo=1/0/N:10,15,16,14,5,9,12,6,7,11,13,8,4,2,3,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:35SOONCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s6;s2s9;s8;s3s11s12;s1;s2;s3;s5;s5;s6;s9;s10;s10;s10;s12;s4;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000144890 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.19889999999992 0 1 AuxInfo=1/0/N:10,15,16,14,5,9,12,6,7,11,13,8,4,2,3,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:35SOONCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s6;s2s9;s8;s3s11s12;s1;s2;s3;s5;s5;s6;s9;s10;s10;s10;s12;s4;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-582.inp" -scrdir="/scratch/" chk=000144890-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 000144890 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000168 0.000043 0.049098 0.017242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.601372e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.2698620971 206 472 206 65 65 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 35 35 35 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 0 222.19889999999992 AuxInfo=1/0/N:10,15,16,14,5,9,12,6,7,11,13,8,4,2,3,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:35SOONCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s6;s2s9;s8;s3s11s12;s1;s2;s3;s5;s5;s6;s9;s10;s10;s10;s12;s4;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.089178 0.000000 5.182459 2.850973 0.000000 5.142572 6.788979 7.957946 0.000000 3.263887 5.020345 5.794348 2.459491 0.000000 4.209361 5.502823 6.536781 1.478018 1.560392 0.000000 2.874443 3.789473 4.275724 3.835247 1.519740 2.578490 0.000000 1.851768 4.241972 3.717408 4.874338 2.591736 3.627665 1.421585 0.000000 4.171744 2.489709 3.769104 4.492190 2.532120 3.218560 1.421338 2.432409 0.000000 3.912666 6.048408 6.580267 2.458652 2.570735 1.540609 3.150842 3.694047 3.952481 0.000000 4.686904 1.406280 2.506464 5.856447 3.851687 4.512015 2.482311 2.837431 1.412085 4.986989 0.000000 2.800752 3.698804 2.399944 6.151690 3.878525 4.808197 2.460258 1.415146 2.795243 4.783053 2.439573 0.000000 4.138530 2.411389 1.405854 6.588582 4.392546 5.192056 2.874036 2.466989 2.452857 5.355414 1.429241 1.408590 0.000000 1.893806 6.722914 5.906490 5.799385 3.811730 5.141185 3.613346 2.859959 4.822340 5.294923 5.371763 3.683371 4.890349 0.000000 6.955009 1.464724 4.312393 6.555070 5.194481 5.443947 4.299995 5.126053 2.880280 6.212176 2.455918 4.893476 3.747894 7.546861 0.000000 6.339934 2.937888 1.477766 8.891121 6.686147 7.527939 5.198163 4.819645 4.462809 7.782066 3.116711 3.586421 2.468225 6.744721 4.303970 0.000000 4.114287 5.140279 6.262744 2.612066 1.110301 2.173260 2.159858 3.354773 2.762781 3.504440 4.128511 4.533497 4.866157 4.231576 5.110968 6.950786 0.000000 2.700757 5.918267 6.294895 2.693803 1.103232 2.160740 2.174218 2.713522 3.448833 2.750554 4.650002 4.120140 4.926318 3.118181 6.224019 7.252857 1.786470 0.000000 4.920516 4.842823 6.270562 2.170220 2.176508 1.120017 2.742923 3.952954 2.851372 2.163515 4.076168 4.908057 4.984818 5.883164 4.587464 7.172467 2.542440 3.071375 0.000000 5.036173 2.751439 4.670928 4.179419 2.692274 3.096763 2.163302 3.419076 1.095209 4.125335 2.173732 3.890417 3.446445 5.588971 2.543487 5.195137 2.604017 3.755672 2.475130 0.000000 3.561227 5.391885 5.661782 3.425449 2.825772 2.191431 2.828439 3.122175 3.531784 1.103447 4.320345 3.989854 4.530398 5.156343 5.745003 6.933915 3.854374 3.104833 2.495252 3.921552 0.000000 3.501545 6.833542 7.057924 2.701616 2.819001 2.180069 3.543241 3.819402 4.616515 1.104015 5.652027 5.018609 5.833425 4.839912 7.110352 8.299766 3.777601 2.543545 3.087136 4.900574 1.791720 0.000000 4.962003 6.651234 7.345821 2.731906 3.536094 2.194022 4.144152 4.736987 4.746989 1.107366 5.735513 5.729384 6.187054 6.384411 6.668770 8.553562 4.345288 3.771630 2.517291 4.769575 1.788331 1.795955 0.000000 2.907177 4.558021 2.574023 7.009161 4.770540 5.695932 3.453360 2.183134 3.888782 5.481479 3.422020 1.093643 2.148756 3.762556 5.850973 3.774387 5.472838 4.830501 5.884829 4.983979 4.644017 5.573639 6.417062 0.000000 5.709001 6.844812 8.261886 1.025012 2.726037 2.122592 4.122245 5.299981 4.609514 3.391988 6.011973 6.552744 6.877423 6.100805 6.462859 9.055205 2.435867 3.074585 2.525139 4.117131 4.267134 3.673183 3.680747 7.470134 0.000000 5.835908 7.438996 8.635855 1.024445 3.384889 2.117796 4.661635 5.643778 5.256588 2.618291 6.569504 6.883331 7.304552 6.648345 7.138983 9.625123 3.618799 3.578864 2.618194 4.909831 3.667834 2.875404 2.465387 7.712647 1.704102 0.000000 2.491981 6.475883 5.402009 6.633144 4.440343 5.849663 3.916802 3.020192 4.908849 6.053019 5.199927 3.438868 4.556409 1.100586 7.424410 6.093979 4.779195 3.946304 6.454213 5.753085 5.770298 5.719490 7.155140 3.373761 6.876197 7.517475 0.000000 2.496248 6.597502 6.248608 5.168646 3.253331 4.675211 3.353267 3.047809 4.529059 5.120190 5.290269 4.068662 5.096072 1.101269 7.236832 6.987550 3.438935 2.573556 5.420168 5.122698 5.155146 4.728866 6.201100 4.403946 5.323599 6.083851 1.808276 0.000000 2.444841 7.805229 6.855959 6.326681 4.616855 5.827266 4.602239 3.823693 5.872323 5.843208 6.442775 4.627985 5.903049 1.101732 8.631808 7.724543 5.051479 3.753210 6.677250 6.616093 5.785210 5.206818 6.887369 4.551765 6.671261 7.109862 1.805492 1.804015 0.000000 6.996542 2.134847 4.867352 6.322909 4.966174 5.368552 4.248027 5.215680 2.885037 6.367845 2.800132 5.160494 4.147204 7.340275 1.107457 4.752299 4.655270 5.991636 4.577140 2.331913 6.051470 7.204387 6.890291 6.162960 6.073363 6.989971 7.226362 6.893160 8.426071 0.000000 7.954640 2.048345 4.728411 7.589572 6.293870 6.496444 5.370322 6.110937 3.952640 7.216546 3.331621 5.723831 4.457582 8.544096 1.099985 4.471591 6.194527 7.322043 5.593653 3.637600 6.709036 8.143053 7.607896 6.602685 7.477407 8.128593 8.350440 8.264989 9.635357 1.804582 0.000000 6.877456 2.130616 4.774855 5.930574 4.896118 4.837546 4.177284 5.121809 2.849148 5.537053 2.758518 5.068988 4.078251 7.669361 1.106976 5.047827 4.907099 5.963955 3.868553 2.353202 5.119043 6.517658 5.853860 6.061788 5.906762 6.396829 7.694152 7.347703 8.718491 1.810194 1.804914 0.000000 6.204413 3.438522 2.133184 8.960589 6.640443 7.673396 5.204509 4.785752 4.595759 8.042120 3.417818 3.641677 2.762188 6.297729 4.729158 1.107672 6.804442 7.124534 7.417762 5.337683 7.275104 8.467822 8.903774 3.788620 9.056841 9.773394 5.535609 6.512439 7.263068 4.937448 4.985879 5.558118 0.000000 7.063493 3.855109 2.055706 9.868451 7.677861 8.473273 6.170352 5.665533 5.484322 8.606655 4.115224 4.334614 3.338770 7.524392 5.185319 1.100718 8.001404 8.205094 8.117918 6.230987 7.693229 9.108084 9.344350 4.299711 10.079676 10.569756 6.822489 7.870501 8.445642 5.723130 5.205645 5.896702 1.806458 0.000000 6.874817 2.271202 2.137785 8.770507 6.704849 7.437378 5.281661 5.193896 4.288066 7.820485 2.927055 4.124714 2.801693 7.304909 3.470004 1.102140 6.866895 7.410407 6.935692 4.821114 7.023287 8.455954 8.519175 4.539130 8.859240 9.479706 6.737268 7.405741 8.339364 3.962902 3.475297 4.304613 1.810491 1.812015 0.000000 C12H19NO2S 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 0 222.19889999999992 AuxInfo=1/0/N:10,15,16,14,5,9,12,6,7,11,13,8,4,2,3,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:35SOONCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s6;s2s9;s8;s3s11s12;s1;s2;s3;s5;s5;s6;s9;s10;s10;s10;s12;s4;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5646092 0.3138793 0.2241750 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= 9591 NPrTT= 47363 LenC2= 8673 LenP2D= 27628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.77D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1070.62215703769 -1070.69796268203 -0.075805644339 -1070.90162760297 -0.203664920938 -1070.90122559143 0.000402011542 -1070.92769553980 -0.026469948375 -1070.92924772914 -0.001552189334 -1070.92930829587 -0.000060566739 -1070.92932140945 -0.000013113575 -1070.92932150543 -0.000000095981 -1070.92932192662 -0.000000421192 -1070.92932189020 0.000000036424 -1070.92932202396 -0.000000133765 -1070.92932203244 -0.000000008476 -1070.92932203284 -0.000000000401 -1070.92932203299 -0.000000000152 -1070.92932203296 0.000000000031 -1070.92932203 16 1.066482571262e+03 -4.997428129632e+03 1.618746374240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748233. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.16D-15 1.00D-09 XBig12= 3.49D+02 7.63D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.16D-15 1.00D-09 XBig12= 1.20D+02 1.50D+00. 105 vectors produced by pass 2 Test12= 9.16D-15 1.00D-09 XBig12= 5.40D-01 7.22D-02. 105 vectors produced by pass 3 Test12= 9.16D-15 1.00D-09 XBig12= 1.44D-04 9.19D-04. 62 vectors produced by pass 4 Test12= 9.16D-15 1.00D-09 XBig12= 1.26D-08 1.08D-05. 3 vectors produced by pass 5 Test12= 9.16D-15 1.00D-09 XBig12= 9.88D-13 1.32D-07. 2 vectors produced by pass 6 Test12= 9.16D-15 1.00D-09 XBig12= 5.22D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 487 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.030 9.862 177.143 -7.324 4.447 116.777 354.489 24.657 304.567 -24.849 24.976 201.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2285.800S 2017-07-21T23:59:48.000+02:00 -88.07022 -18.79990 -18.77413 -13.96617 -9.96739 -9.95799 -9.95693 -9.93196 -9.92601 -9.92493 -9.91563 -9.91014 -9.90637 -9.90167 -9.88886 -9.87060 -7.67100 -5.69458 -5.68983 -5.67938 -0.97666 -0.94491 -0.79909 -0.78059 -0.71569 -0.70249 -0.67392 -0.66076 -0.64024 -0.62668 -0.59652 -0.57147 -0.54979 -0.51579 -0.50191 -0.47552 -0.45146 -0.43686 -0.42994 -0.42020 -0.41369 -0.39942 -0.39376 -0.38833 -0.38661 -0.37775 -0.37536 -0.36761 -0.36340 -0.34062 -0.33386 -0.32603 -0.31945 -0.31000 -0.30095 -0.29674 -0.29127 -0.28426 -0.27400 -0.25894 -0.23450 -0.20828 -0.18766 -0.17969 -0.16948 -0.03529 -0.03405 0.02465 0.02634 0.03531 0.06306 0.07149 0.08207 0.09551 0.10102 0.10517 0.12144 0.12999 0.13204 0.13453 0.13815 0.15258 0.15482 0.16005 0.16298 0.16807 0.17515 0.18040 0.18332 0.18564 0.18697 0.19278 0.19645 0.20821 0.21975 0.22154 0.22418 0.22892 0.23950 0.24342 0.25174 0.26229 0.26489 0.27389 0.27981 0.29066 0.29251 0.30176 0.30773 0.31987 0.32400 0.33325 0.33837 0.35168 0.36384 0.37236 0.38154 0.39226 0.40514 0.41449 0.41619 0.42939 0.43928 0.44615 0.45197 0.46789 0.47173 0.49032 0.49618 0.50035 0.51366 0.52921 0.54374 0.55389 0.56581 0.59157 0.59776 0.61503 0.64348 0.65340 0.66116 0.69653 0.73628 0.74645 0.75771 0.77039 0.78111 0.81260 0.84552 0.85395 0.86632 0.86673 0.90306 0.91051 0.92451 0.94430 0.96452 0.98901 0.99416 1.00877 1.02117 1.03498 1.04300 1.04852 1.06398 1.07282 1.07703 1.08584 1.09143 1.11068 1.11821 1.12990 1.13893 1.15243 1.16718 1.19259 1.20398 1.21882 1.24803 1.31673 1.34160 1.36740 1.43388 1.47102 1.75121 1.79689 5.17057 5.21480 5.22330 7.50080 22.30153 22.50834 22.52564 22.53463 22.55591 22.57260 22.61198 22.65526 22.67837 22.69925 22.71466 22.81001 31.48665 41.55732 41.56523 191.75426 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 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.176323 -0.281571 -0.284699 -0.598601 -0.581643 -0.062015 0.635552 -0.492129 -0.539433 -0.696155 0.224247 -0.325949 0.199727 -0.840805 -0.535579 -0.521668 0.195031 0.248639 0.195270 0.244579 0.230652 0.236124 0.196134 0.282291 0.258240 0.271774 0.264202 0.261948 0.251777 0.220167 0.244681 0.227486 0.209185 0.229859 0.256356 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 S O O N C C C C C C C C C C C C 0.176323 -0.281571 -0.284699 -0.068587 -0.137973 0.133255 0.635552 -0.492129 -0.294855 -0.033244 0.224247 -0.043658 0.199727 -0.062878 0.156755 0.173732 0.00000 -4.32782463e-01 -1.45288694e+00 -1.27771466e+00 2.12030309e+02 9.86169551e+00 1.77142853e+02 -7.32400931e+00 4.44716447e+00 1.16777227e+02 -10.1014 -5.2744 -0.0017 -0.0017 -0.0007 1.6220 36.8550 42.3450 55.5033 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5183 42.2936 55.4888 61.7130 63.3937 75.6722 109.3218 122.2649 146.6375 157.5994 184.3704 193.3132 203.1596 209.6701 229.6034 250.3740 270.6127 282.8032 304.4143 314.8444 349.9238 380.1855 416.5255 430.7390 451.7454 477.7539 515.6314 557.3133 597.9396 604.7696 639.9112 664.3291 715.2610 730.8421 767.4721 826.2877 862.4355 892.0923 901.6954 927.6194 957.6865 963.8543 972.7210 985.0142 996.2260 1019.0686 1063.4670 1111.4801 1112.0125 1129.2783 1136.5217 1153.4583 1160.7348 1172.8864 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