Gaussian 09 GINC-KIMIK2122 CBGUSER 000151087 EM64L-G09RevD.01 2-Sep-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 220.1615999999999 0 1 AuxInfo=1/0/N:15,9,11,14,10,8,12,13,7,6,4,2,3,5,1/CRV:7.3,8.3,12.1,14.1/rA:31SO1OOO1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s7;s1s9;s2s6s10;s3s5s8;s4s10;s1;s8;s9;s9;s6;s10;s11;s11;s14;s14;s7;s7;s3;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22943.inp" -scrdir="/scratch/" chk=000151087.chk nprocshared=8 mem=21GB #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 000151087 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 15 15 15 11 15 12 13 27 14 31 13 8 12 19 10 25 26 9 13 16 11 17 18 12 14 20 21 22 23 24 28 29 30 1.817 1.8072 1.2294 1.3548 0.9809 1.4236 0.9723 1.2263 1.4437 1.3881 1.0159 1.4617 1.0196 1.0194 1.5348 1.5214 1.0979 1.5304 1.098 1.0984 1.5259 1.5273 1.0968 1.0946 1.0942 1.0958 1.0953 1.0932 1.0932 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 14 8 8 12 10 10 25 6 6 6 9 9 13 8 8 8 11 11 17 7 7 7 12 12 14 1 1 1 9 9 21 2 2 6 3 3 5 4 4 4 10 10 23 1 1 1 28 28 29 1 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 27 31 12 19 19 25 26 26 9 13 16 13 16 16 11 17 18 17 18 18 12 14 20 14 20 20 9 21 22 21 22 22 6 10 10 5 8 8 10 23 24 23 24 24 28 29 30 29 30 30 98.3085 111.9552 107.0259 122.2462 118.2156 119.5162 109.6076 109.5831 106.0993 111.6494 112.3501 106.7558 112.1291 108.178 105.3404 113.6137 109.0804 108.3325 109.7964 108.9139 106.876 106.1747 110.3346 110.1848 112.1536 108.967 108.9908 110.3661 108.6168 108.3782 110.3081 110.5536 108.5564 124.6383 122.9381 112.4187 122.253 114.4908 123.2026 108.9917 108.0538 108.356 111.7335 110.9162 108.69 110.4213 109.2388 110.4351 108.5039 109.6982 108.4942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 11 27 27 31 31 31 12 12 12 19 19 19 8 8 19 19 25 25 25 26 26 26 6 6 6 13 13 13 16 16 16 6 6 9 9 16 16 8 8 8 17 17 17 18 18 18 7 7 14 14 20 20 7 7 7 12 12 12 20 20 20 1 1 1 1 1 1 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 15 15 15 13 13 14 14 14 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 21 22 28 29 30 5 8 10 23 24 9 13 16 9 13 16 2 10 2 10 12 14 20 12 14 20 11 17 18 11 17 18 11 17 18 3 5 3 5 3 5 1 21 22 1 21 22 1 21 22 2 6 2 6 2 6 4 23 24 4 23 24 4 23 24 -178.4049 60.5506 -57.2097 -60.5257 -179.7757 60.9777 1.0278 178.4461 179.6969 -58.6975 58.9005 88.178 -144.8518 -29.8586 -90.1026 36.8676 151.8608 -0.0049 -179.212 178.2541 -0.953 -64.2814 173.9683 53.5708 179.6672 57.9168 -62.4806 68.9482 -53.8944 -169.8844 -58.1418 179.0157 63.0257 -173.871 63.2864 -52.7036 -2.8445 174.5461 123.8684 -58.741 -118.6944 58.6962 -179.7224 -59.6911 60.3856 -57.2742 62.7571 -177.1662 59.4362 179.4675 -60.4558 -91.9014 87.3213 28.6797 -152.0976 149.4406 -31.3367 178.4107 59.0685 -62.3748 60.2693 -59.0729 179.4837 -60.4778 -179.82 58.7366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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 31 31 31 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= 8001 NPrTT= 39702 LenC2= 7101 LenP2D= 22783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.81D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00172 0.00215 0.00266 0.00277 0.00328 0.00386 0.00450 0.00754 0.00853 0.01463 0.01944 0.02298 0.03328 0.03407 0.03570 0.04037 0.04794 0.05059 0.05113 0.05332 0.05385 0.05494 0.05590 0.06196 0.06305 0.06585 0.07206 0.08340 0.09762 0.10248 0.11044 0.11681 0.12207 0.13233 0.13539 0.14730 0.14915 0.15671 0.16016 0.16028 0.16133 0.16482 0.16803 0.17913 0.18631 0.19236 0.20304 0.21603 0.22160 0.22354 0.22746 0.24375 0.24931 0.25193 0.25449 0.25674 0.27615 0.28292 0.28588 0.29517 0.30972 0.32723 0.33669 0.33871 0.33911 0.34091 0.34230 0.34303 0.34384 0.34444 0.34450 0.34525 0.34776 0.36545 0.39292 0.43322 0.44284 0.44862 0.45722 0.47911 0.50825 0.50953 0.52199 0.53014 0.87300 0.93257 RFO step: Lambda=-8.52957805D-08. 1 2 3 0.00209518 0.00000195 0.00000000 0.00000119 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.57966 3.55590 2.40842 2.65626 1.88151 2.80889 1.86622 2.35834 2.76902 2.59626 1.95648 2.76853 1.94292 1.92963 2.95775 2.87973 2.09487 2.90301 2.08769 2.08854 2.93510 2.92409 2.10691 2.08671 2.08877 2.09364 2.09047 2.08282 2.08097 2.08262 1.71881 1.90078 1.92502 2.09901 2.12450 2.05405 1.94726 2.01238 1.98586 1.97150 1.96701 1.88365 1.91623 1.84820 1.87020 1.97371 1.86332 1.88785 1.92553 1.92501 1.88529 1.89074 1.90734 1.97696 1.96745 1.85901 1.86353 1.89788 1.88604 1.88426 1.93820 1.94686 1.90878 2.14744 2.11902 2.01667 2.12767 1.97537 2.17983 1.88189 1.94307 1.92295 1.91603 1.89344 1.90574 1.92697 1.86102 1.92812 1.91105 1.92510 1.91043 3.11022 1.00470 -1.05805 -1.05594 -3.13051 1.07822 -0.00620 -3.12198 -3.06652 -0.96382 1.15319 1.45199 -2.64678 -0.58516 -1.80601 0.37841 2.44003 -0.00050 -3.13079 -3.03030 0.12260 -0.16021 -2.30989 1.89812 -2.46049 1.67301 -0.40216 1.07659 -1.04421 -3.06930 -1.13507 3.02731 1.00223 3.13460 1.01380 -1.01129 -0.12945 3.03886 2.08473 -1.03014 -2.19896 0.96936 -3.05808 -0.98503 1.14904 -0.97272 1.10033 -3.04878 1.10867 -3.10147 -0.96740 0.26576 -2.88693 2.37867 -0.77403 -1.86640 1.26409 -2.99648 1.16710 -0.91414 1.18329 -0.93632 -3.01756 -0.85214 -2.97175 1.23020 0.00003 0.00002 -0.00005 -0.00011 0.00000 -0.00002 0.00000 0.00010 0.00000 0.00002 0.00005 -0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00006 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00005 0.00004 0.00000 -0.00019 -0.00006 -0.00007 -0.00013 0.00009 0.00005 0.00002 -0.00001 0.00000 0.00002 0.00012 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00006 -0.00007 0.00000 -0.00001 0.00014 0.00019 0.00032 0.00002 0.00004 -0.00005 0.00007 0.00001 -0.00009 -0.00007 0.00008 0.00003 -0.00001 -0.00003 0.00001 -0.00012 0.00020 0.00016 -0.00015 0.00002 -0.00011 0.00003 0.00004 0.00001 -0.00002 -0.00006 0.00000 0.00001 0.00005 -0.00006 -0.00002 0.00007 -0.00003 -0.00002 -0.00001 0.00000 0.00008 -0.00004 -0.00002 0.00005 0.00002 0.00002 -0.00004 -0.00003 -0.00001 -0.00031 -0.00033 -0.00035 -0.00002 -0.00002 -0.00002 0.00015 -0.00020 0.00024 0.00033 0.00030 -0.00034 -0.00020 -0.00033 -0.00122 -0.00109 -0.00121 -0.00041 -0.00040 0.00044 0.00045 0.00021 0.00035 0.00025 -0.00058 -0.00044 -0.00053 -0.00012 -0.00012 -0.00019 -0.00024 -0.00024 -0.00031 -0.00017 -0.00017 -0.00024 0.00183 0.00147 0.00193 0.00158 0.00193 0.00157 -0.00044 -0.00038 -0.00044 -0.00039 -0.00033 -0.00039 -0.00040 -0.00034 -0.00040 -0.00061 -0.00062 -0.00055 -0.00055 -0.00075 -0.00076 0.00017 0.00014 0.00014 0.00028 0.00026 0.00025 0.00041 0.00038 0.00038 0.00006 0.00005 -0.00003 -0.00013 -0.00001 -0.00007 -0.00002 0.00007 0.00002 0.00001 0.00008 -0.00005 0.00004 0.00005 -0.00001 -0.00008 -0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00004 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00008 -0.00010 -0.00005 -0.00007 0.00014 -0.00008 -0.00001 0.00012 -0.00019 0.00000 -0.00016 0.00015 0.00001 0.00000 0.00002 0.00004 0.00000 -0.00005 0.00000 -0.00002 0.00004 0.00018 0.00001 -0.00008 0.00004 0.00008 -0.00024 -0.00013 0.00000 -0.00002 0.00003 0.00004 0.00007 -0.00010 0.00000 0.00010 0.00001 0.00006 -0.00006 -0.00018 0.00004 0.00005 0.00010 -0.00005 0.00004 0.00000 -0.00002 -0.00008 0.00004 0.00005 0.00001 -0.00042 -0.00038 -0.00046 -0.00038 -0.00042 -0.00038 0.00004 -0.00015 -0.00095 -0.00092 -0.00081 -0.00102 -0.00114 -0.00111 -0.00105 -0.00117 -0.00115 -0.00010 0.00011 -0.00008 0.00012 -0.00022 -0.00039 -0.00005 -0.00004 -0.00021 0.00013 -0.00031 -0.00033 -0.00035 -0.00011 -0.00012 -0.00014 -0.00013 -0.00015 -0.00016 0.00121 0.00102 0.00110 0.00090 0.00111 0.00091 0.00015 0.00009 0.00023 0.00017 0.00011 0.00025 0.00020 0.00014 0.00028 0.00005 -0.00015 0.00021 0.00001 0.00000 -0.00020 0.00050 0.00050 0.00043 0.00024 0.00024 0.00017 0.00026 0.00027 0.00019 0.00001 -0.00001 -0.00006 -0.00017 0.00000 -0.00006 -0.00001 0.00008 0.00007 0.00005 0.00008 -0.00024 -0.00002 -0.00002 -0.00014 0.00001 0.00004 0.00006 -0.00002 -0.00001 0.00004 0.00012 0.00003 -0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00007 -0.00009 0.00001 -0.00014 0.00014 -0.00009 0.00013 0.00031 0.00012 0.00002 -0.00013 0.00010 0.00007 0.00000 -0.00007 -0.00003 0.00007 -0.00002 -0.00001 -0.00005 0.00005 0.00006 0.00021 0.00008 -0.00011 0.00010 -0.00035 -0.00009 0.00005 -0.00001 0.00001 -0.00002 0.00007 -0.00009 0.00005 0.00004 -0.00001 0.00012 -0.00009 -0.00019 0.00002 0.00005 0.00018 -0.00009 0.00002 0.00005 0.00000 -0.00006 0.00000 0.00002 -0.00001 -0.00073 -0.00071 -0.00082 -0.00041 -0.00044 -0.00040 0.00019 -0.00035 -0.00071 -0.00059 -0.00051 -0.00136 -0.00134 -0.00144 -0.00228 -0.00226 -0.00236 -0.00050 -0.00029 0.00037 0.00058 -0.00001 -0.00004 0.00020 -0.00061 -0.00064 -0.00040 -0.00043 -0.00045 -0.00054 -0.00034 -0.00036 -0.00045 -0.00030 -0.00032 -0.00040 0.00304 0.00249 0.00303 0.00248 0.00304 0.00248 -0.00029 -0.00028 -0.00020 -0.00022 -0.00022 -0.00014 -0.00020 -0.00020 -0.00012 -0.00057 -0.00077 -0.00033 -0.00054 -0.00075 -0.00096 0.00067 0.00065 0.00056 0.00052 0.00050 0.00042 0.00067 0.00065 0.00057 3.57967 3.55590 2.40836 2.65610 1.88151 2.80884 1.86621 2.35842 2.76909 2.59631 1.95656 2.76829 1.94290 1.92962 2.95761 2.87974 2.09491 2.90307 2.08767 2.08853 2.93514 2.92421 2.10694 2.08668 2.08878 2.09366 2.09046 2.08281 2.08096 2.08262 1.71888 1.90070 1.92503 2.09887 2.12464 2.05396 1.94739 2.01268 1.98598 1.97152 1.96689 1.88375 1.91630 1.84821 1.87013 1.97368 1.86339 1.88783 1.92552 1.92496 1.88534 1.89080 1.90755 1.97704 1.96734 1.85911 1.86318 1.89778 1.88609 1.88425 1.93821 1.94684 1.90885 2.14735 2.11907 2.01671 2.12765 1.97549 2.17973 1.88170 1.94310 1.92300 1.91621 1.89335 1.90576 1.92702 1.86103 1.92806 1.91105 1.92512 1.91043 3.10949 1.00398 -1.05887 -1.05635 -3.13095 1.07782 -0.00601 -3.12232 -3.06722 -0.96441 1.15268 1.45063 -2.64812 -0.58659 -1.80829 0.37614 2.43767 -0.00100 -3.13108 -3.02993 0.12318 -0.16022 -2.30993 1.89833 -2.46110 1.67237 -0.40256 1.07615 -1.04467 -3.06984 -1.13541 3.02695 1.00178 3.13430 1.01348 -1.01169 -0.12641 3.04135 2.08776 -1.02766 -2.19592 0.97184 -3.05837 -0.98532 1.14884 -0.97294 1.10011 -3.04891 1.10847 -3.10167 -0.96751 0.26520 -2.88771 2.37833 -0.77457 -1.86715 1.26313 -2.99582 1.16775 -0.91358 1.18381 -0.93581 -3.01714 -0.85147 -2.97109 1.23077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000019 0.006536 0.002095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.453596e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 15 15 15 11 15 12 13 27 14 31 13 8 12 19 10 25 26 9 13 16 11 17 18 12 14 20 21 22 23 24 28 29 30 1.8943 1.8817 1.2745 1.4056 0.9957 1.4864 0.9876 1.248 1.4653 1.3739 1.0353 1.465 1.0281 1.0211 1.5652 1.5239 1.1086 1.5362 1.1048 1.1052 1.5532 1.5474 1.1149 1.1042 1.1053 1.1079 1.1062 1.1022 1.1012 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 13 14 8 8 12 10 10 25 6 6 6 9 9 13 8 8 8 11 11 17 7 7 7 12 12 14 1 1 1 9 9 21 2 2 6 3 3 5 4 4 4 10 10 23 1 1 1 28 28 29 1 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 27 31 12 19 19 25 26 26 9 13 16 13 16 16 11 17 18 17 18 18 12 14 20 14 20 20 9 21 22 21 22 22 6 10 10 5 8 8 10 23 24 23 24 24 28 29 30 29 30 30 98.4807 108.9069 110.2953 120.2646 121.7251 117.6882 111.5698 115.3006 113.7811 112.9584 112.7015 107.9254 109.7918 105.8943 107.1546 113.085 106.7603 108.1661 110.3249 110.2952 108.019 108.3317 109.2824 113.2715 112.7266 106.5132 106.7725 108.7403 108.0623 107.96 111.0506 111.5469 109.3651 123.0395 121.4108 115.5465 121.9063 113.1806 124.895 107.8246 111.3298 110.177 109.7802 108.4861 109.1909 110.4074 106.6288 110.4733 109.4951 110.3002 109.4598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 11 27 27 31 31 31 12 12 12 19 19 19 8 8 19 19 25 25 25 26 26 26 6 6 6 13 13 13 16 16 16 6 6 9 9 16 16 8 8 8 17 17 17 18 18 18 7 7 14 14 20 20 7 7 7 12 12 12 20 20 1 1 1 1 1 1 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 15 15 15 13 13 14 14 14 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 9 21 22 28 29 30 5 8 10 23 24 9 13 16 9 13 16 2 10 2 10 12 14 20 12 14 20 11 17 18 11 17 18 11 17 18 3 5 3 5 3 5 1 21 22 1 21 22 1 21 22 2 6 2 6 2 6 4 23 24 4 23 24 4 23 178.2025 57.565 -60.622 -60.501 -179.3648 61.7775 -0.3553 -178.8762 -175.6985 -55.2228 66.0727 83.1928 -151.6494 -33.527 -103.4767 21.6811 139.8035 -0.0287 -179.3808 -173.6232 7.0247 -9.1792 -132.3469 108.7545 -140.9757 95.8565 -23.0421 61.6839 -59.8291 -175.8578 -65.0348 173.4522 57.4235 179.5993 58.0863 -57.9424 -7.417 174.114 119.4464 -59.0227 -125.9909 55.5401 -175.215 -56.4383 65.8353 -55.7325 63.0443 -174.6822 63.5218 -177.7014 -55.4278 15.2272 -165.4092 136.2876 -44.3488 -106.9368 72.4268 -171.6858 66.8699 -52.3765 67.7972 -53.6471 -172.8935 -48.8243 -170.2686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1615999999999 AuxInfo=1/0/N:15,9,11,14,10,8,12,13,7,6,4,2,3,5,1/CRV:7.3,8.3,12.1,14.1/rA:31SO1OOO1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s7;s1s9;s2s6s10;s3s5s8;s4s10;s1;s8;s9;s9;s6;s10;s11;s11;s14;s14;s7;s7;s3;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.837285 0.000000 5.474367 4.698464 0.000000 8.434357 3.098292 5.615713 0.000000 4.979746 5.103411 2.261099 6.853471 0.000000 4.734633 2.319169 2.634800 3.941850 3.616873 0.000000 5.952630 3.146385 5.398081 3.690824 6.664561 3.084309 0.000000 4.169553 2.864937 2.420569 5.018906 2.421110 1.443731 4.376744 0.000000 2.753033 3.504472 3.546432 6.136173 3.039589 2.464744 4.687183 1.534809 0.000000 6.417347 2.424859 4.629303 2.403041 5.983482 2.423001 1.461721 3.799329 4.563836 0.000000 1.817039 4.647557 3.692113 6.974729 3.557588 3.098381 4.897097 2.565041 1.530378 5.057940 0.000000 5.526769 1.229434 3.895470 2.916648 4.774774 1.388148 2.389067 2.479906 3.297394 1.525896 4.129669 0.000000 4.725227 4.218437 1.354817 5.826031 1.226293 2.463642 5.504503 1.521405 2.535651 4.811495 3.044635 3.700499 0.000000 7.783223 2.859941 5.814773 1.423635 7.094965 3.712064 2.453753 4.961884 5.804304 1.527311 6.481839 2.533509 5.981154 0.000000 1.807183 7.142675 5.953372 9.385384 5.830677 5.653304 6.610310 5.302763 4.147464 7.202010 2.741635 6.584503 5.542614 8.668599 0.000000 4.899110 2.507575 3.086738 4.788819 2.685518 2.050258 4.794348 1.097861 2.147623 4.040906 3.487769 2.568505 2.098507 4.925801 6.216340 0.000000 2.913837 3.026628 4.405454 5.902941 4.047888 2.669005 4.226722 2.159387 1.097979 4.282108 2.164669 3.044078 3.474568 5.411337 4.464813 2.488446 0.000000 2.919848 4.170563 4.018468 6.904591 2.827509 3.385917 5.737215 2.149992 1.098353 5.544644 2.153637 4.175976 2.785558 6.694564 4.440195 2.407867 1.764122 0.000000 4.864458 3.207419 2.352028 4.246088 3.868515 1.015940 3.060593 2.122126 3.007083 2.526147 3.161398 2.085351 2.651192 3.948126 5.460881 2.930256 3.342937 3.974745 0.000000 6.684713 3.238915 4.138867 2.650027 5.833618 2.503101 2.108540 3.927474 4.863059 1.096789 5.171140 2.149236 4.621963 2.150781 7.262716 4.313288 4.811089 5.855131 2.219952 0.000000 2.402007 4.497631 3.700996 6.518379 4.184755 2.805707 4.086965 2.819639 2.168632 4.404058 1.094593 3.768328 3.400907 5.890109 2.888441 3.829411 2.521568 3.066391 2.622463 4.453190 0.000000 2.398486 5.344852 3.265458 7.458469 3.031348 3.519570 5.657347 2.828598 2.171464 5.663281 1.094235 4.748402 2.716262 7.108019 2.852466 3.784984 3.075563 2.497000 3.425590 5.594652 1.777025 0.000000 7.834227 2.694851 6.480699 2.048023 7.490804 4.147936 2.727462 5.247597 5.908481 2.184688 6.708343 2.801274 6.442177 1.095785 8.869309 5.082573 5.337035 6.735742 4.569228 3.076844 6.193146 7.448248 0.000000 8.491958 3.928243 6.496218 2.051478 7.974024 4.539828 2.740769 5.878229 6.694095 2.174125 7.214190 3.486341 6.818449 1.095310 9.223512 5.939756 6.309587 7.638135 4.583270 2.489535 6.506207 7.824712 1.780356 0.000000 5.174310 3.523662 4.946697 4.436067 6.222453 2.833264 1.019584 4.043858 4.191713 2.043633 4.130396 2.610881 5.073809 3.340610 5.676480 4.669823 3.851186 5.279857 2.614550 2.360180 3.220156 4.863845 3.686321 3.643012 0.000000 6.757000 4.049202 6.089504 3.953290 7.537664 3.967443 1.019358 5.317670 5.659656 2.043172 5.744839 3.294067 6.348870 2.638258 7.241549 5.755865 5.221749 6.724332 3.784568 2.414300 4.847018 6.461980 2.997827 2.494525 1.629435 0.000000 6.056355 5.629959 0.980933 6.384416 2.379462 3.614817 6.329939 3.285741 4.317015 5.542916 4.348842 4.856082 1.947183 6.682462 6.386490 3.865767 5.254912 4.637698 3.287206 4.968979 4.435176 3.716152 7.388978 7.324287 5.855876 6.976489 0.000000 2.416526 6.971681 5.881878 8.969107 6.162714 5.421940 5.979962 5.355534 4.364972 6.688089 2.911688 6.288918 5.670444 8.162280 1.093181 6.336561 4.596054 4.894997 5.093671 6.697459 2.631321 3.137279 8.416459 8.611693 5.003705 6.502662 6.371361 0.000000 2.400594 8.008623 7.033910 10.341446 6.787170 6.665368 7.430149 6.291299 5.033601 8.126976 3.730157 7.521984 6.573635 9.563893 1.093170 7.151920 5.239486 5.221612 6.510306 8.244412 3.907939 3.879250 9.697590 10.102820 6.512556 8.028848 7.449118 1.774429 0.000000 2.416705 7.529650 5.622027 9.665660 5.434282 5.819295 7.149354 5.348640 4.352239 7.575816 2.916239 6.912277 5.281780 9.075238 1.093175 6.290932 4.904926 4.538166 5.555406 7.509649 3.191489 2.598792 9.369043 9.645701 6.199755 7.789055 5.899919 1.787650 1.774317 0.000000 9.311370 3.791454 6.547675 0.972336 7.729207 4.889117 4.386659 5.921149 7.012122 3.240217 7.898637 3.795833 6.740688 1.944943 10.299284 5.604295 6.715151 7.746437 5.215754 3.530710 7.447393 8.408623 2.266568 2.272130 5.222122 4.528540 7.289139 9.874906 11.236444 10.608814 0.000000 0.6803965 0.2616870 0.2142016 -14.02812 -13.98938 -10.05240 -9.99577 -9.96489 -9.94088 -9.93847 -9.92469 -9.91352 -9.90961 -7.67534 -5.69882 -5.69365 -5.68343 -1.05657 -0.96573 -0.96503 -0.94249 -0.86538 -0.83396 -0.76002 -0.72257 -0.67568 -0.66372 -0.61586 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 0.74101 1.22741 0.97679 1.00933 1.06978 0.85710 1.79918 1.80275 1.79529 0.21091 0.21045 0.21153 0.70880 0.75320 0.65948 0.56622 0.66865 0.48864 1.13246 0.85922 0.97286 0.84128 1.25136 1.08315 1.06840 0.41970 0.38358 0.20315 1.13227 0.85947 0.95048 0.85895 1.24222 1.17274 1.06900 0.46149 0.39772 0.26308 1.13228 0.85955 0.94212 0.90337 1.06795 1.05712 1.34074 0.28984 0.33555 0.50779 1.13249 0.85918 0.97556 0.84266 1.04549 1.10960 1.23983 0.28556 0.30869 0.41009 1.15912 0.83113 0.82183 0.71298 1.01001 1.13117 0.99026 0.19215 0.40597 0.14774 1.15942 0.83092 0.84568 0.81333 0.94435 0.95243 1.15941 0.14670 0.20615 0.48118 1.17425 0.81408 0.73479 0.58340 0.85995 0.86645 0.91479 0.02669 0.04983 0.12670 1.17425 0.81418 0.72410 0.63233 0.88976 0.89922 0.89195 0.08392 0.13703 0.11748 1.17428 0.81402 0.73261 0.60039 0.88914 0.81883 0.92125 0.12563 0.01684 0.21490 1.17424 0.81421 0.71397 0.78583 0.88737 0.89640 0.90233 0.19123 0.21161 0.15492 1.17449 0.81404 0.79378 0.19579 0.84500 0.77462 0.88384 0.06227 0.12892 0.02578 1.17458 0.81387 0.80857 0.22884 0.79997 0.86268 0.80003 0.14452 0.15202 0.09646 1.17434 0.81420 0.74823 0.59933 0.89407 0.74833 0.97333 0.14406 0.06327 0.20312 1.17418 0.81437 0.72254 0.80716 0.93023 0.94834 0.86354 0.22480 0.24283 0.15147 0.50668 0.18358 0.51141 0.22018 0.51190 0.23707 0.49574 0.18284 0.52368 0.25414 0.51612 0.23956 0.51654 0.21478 0.51537 0.24797 0.52437 0.29256 0.51124 0.22984 0.51003 0.22751 0.47408 0.13430 0.51180 0.23574 0.50867 0.22883 0.51136 0.23083 0.49905 0.14881 0.7975 -1.0328 6.7708 6.8954 -86.0063 -99.8570 -95.2987 -0.7488 -3.6448 -3.1817 7.7143 -6.1363 -1.5780 -0.7488 -3.6448 -3.1817 203.9859 68.2211 20.5377 33.2621 -24.5378 38.3499 22.0769 29.2288 43.7685 -14.1951 -3736.6742 -1555.1436 -484.3218 -102.8393 -205.9129 -108.6345 30.3252 -25.9531 12.4988 -1014.8393 -858.6978 -276.6822 -64.1437 -57.7496 -103.3895 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 0 220.1615999999999 AuxInfo=1/0/N:15,9,11,14,10,8,12,13,7,6,4,2,3,5,1/CRV:7.3,8.3,12.1,14.1/rA:31SO1OOO1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s7;s1s9;s2s6s10;s3s5s8;s4s10;s1;s8;s9;s9;s6;s10;s11;s11;s14;s14;s7;s7;s3;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.608561 0.000000 5.517155 4.788936 0.000000 6.607360 4.307395 3.558662 0.000000 5.150564 5.128474 2.321114 5.612467 0.000000 4.779295 2.328343 2.648888 2.728459 3.672396 0.000000 7.430338 2.714907 6.036462 3.737393 7.182575 3.687903 0.000000 4.248297 2.814169 2.446298 4.051487 2.460815 1.465301 4.898257 0.000000 2.796077 3.392477 3.536508 5.029806 3.053779 2.527064 5.641380 1.565173 0.000000 6.377045 2.469820 4.765405 2.451898 6.107961 2.477982 1.465043 3.853942 4.628407 0.000000 1.894274 4.453812 3.655347 4.948262 3.662059 3.084024 6.230552 2.587513 1.536206 5.021636 0.000000 5.417664 1.274480 3.953442 3.048790 4.824202 1.373881 2.447468 2.462496 3.277636 1.553187 4.005101 0.000000 4.837320 4.226188 1.405634 4.387339 1.247982 2.488548 6.061246 1.523887 2.527298 4.916721 3.089305 3.722946 0.000000 7.243660 3.659190 4.425126 1.486403 6.192522 2.927433 2.457211 4.336985 5.404262 1.547362 5.661498 2.581415 4.977340 0.000000 1.881704 6.922048 6.059663 6.856584 6.152230 5.698182 8.295339 5.442712 4.253994 7.104436 2.860145 6.451847 5.767101 7.756947 0.000000 4.944365 2.478250 3.190655 4.695385 2.742431 2.091865 4.857795 1.108558 2.151515 4.094617 3.500508 2.584270 2.132525 4.670404 6.339266 0.000000 2.931183 2.840632 4.413731 5.263936 4.037229 2.744693 5.158694 2.160442 1.104758 4.344216 2.181603 3.014696 3.456520 5.395976 4.536664 2.418214 0.000000 3.004299 4.122230 3.965871 6.001289 2.769517 3.450562 6.569391 2.179424 1.105210 5.633136 2.181565 4.199030 2.724243 6.372041 4.597940 2.439229 1.788117 0.000000 5.132675 3.229602 2.283775 1.880422 3.930603 1.035325 3.958445 2.194193 3.210877 2.574585 3.350043 2.069136 2.683236 2.532562 5.727642 2.972160 3.582065 4.137506 0.000000 5.915122 3.070164 5.065177 2.560140 6.463761 2.818383 2.163355 4.180382 4.644756 1.114928 4.734408 2.154037 5.257943 2.152460 6.443537 4.623182 4.322678 5.722472 2.781658 0.000000 2.470772 4.256556 3.676323 4.152831 4.300700 2.753375 5.590346 2.824785 2.190412 4.311188 1.104242 3.582481 3.459503 4.920576 2.964966 3.815165 2.556142 3.104208 2.817000 3.865614 0.000000 2.470079 5.239938 3.250723 5.163420 3.207147 3.541888 6.974373 2.906980 2.197480 5.679431 1.105331 4.686781 2.823737 6.070262 2.993760 3.877187 3.108200 2.515948 3.602794 5.449249 1.802927 0.000000 7.753676 3.680891 4.306039 2.152870 5.956315 3.090622 2.766908 4.314881 5.600026 2.186800 6.074998 2.780434 4.821559 1.107907 8.414481 4.451858 5.654111 6.453663 2.823207 3.075043 5.489980 6.409622 0.000000 8.085192 4.498842 5.435612 2.137157 7.283746 3.993220 2.629665 5.424213 6.420877 2.168770 6.588702 3.518067 6.065274 1.106227 8.474785 5.748718 6.343834 7.418822 3.560878 2.533725 5.758777 7.018590 1.804700 0.000000 7.305198 2.150700 6.209147 4.445215 7.030343 3.754825 1.028148 4.731188 5.400793 2.076286 6.199962 2.395974 6.005324 3.235769 8.377607 4.491579 4.804333 6.230568 4.269567 2.794179 5.709915 7.002279 3.341338 3.584880 0.000000 7.863450 3.548494 6.863231 4.232401 8.086048 4.499799 1.021119 5.752815 6.353537 2.113695 6.806086 3.294332 6.940734 3.013366 8.611641 5.780645 5.798913 7.321856 4.687478 2.376075 6.073827 7.597207 3.510273 2.847291 1.716529 0.000000 6.087415 5.739548 0.995652 4.304765 2.390751 3.642587 6.976006 3.302765 4.281154 5.715315 4.305226 4.936650 1.968276 5.245255 6.506780 3.961405 5.241411 4.535698 3.241021 6.014534 4.425627 3.683560 5.057895 6.208294 7.159367 7.805956 0.000000 2.490378 6.694520 5.993419 6.229347 6.473916 5.432203 7.729904 5.466987 4.457266 6.529968 3.024949 6.099681 5.889007 7.143333 1.102182 6.417754 4.652102 5.032225 5.346845 5.758617 2.710977 3.287283 7.902161 7.761960 7.921002 7.957743 6.515402 0.000000 2.437091 7.739417 7.141771 7.883692 7.096574 6.698752 9.120957 6.411358 5.114046 8.001816 3.835182 7.362982 6.785050 8.738111 1.101200 7.245033 5.276922 5.357464 6.778868 7.292080 3.983604 4.011762 9.424604 9.420586 9.165945 9.376319 7.574510 1.799319 0.000000 2.491200 7.389801 5.759168 6.957090 5.828867 5.895296 8.808216 5.537124 4.486443 7.526030 3.038346 6.833692 5.562751 7.998156 1.102076 6.486339 5.004176 4.719370 5.818020 6.938987 3.263753 2.754742 8.589498 8.754664 8.926383 9.196238 6.049929 1.808929 1.798841 0.000000 7.347926 5.142593 3.672544 0.987560 5.889143 3.479553 4.483985 4.671596 5.752671 3.324319 5.630285 3.909507 4.727813 2.050118 7.486965 5.303577 6.097861 6.658321 2.559855 3.503936 4.884275 5.685422 2.411234 2.458108 5.221804 4.966384 4.236313 6.868718 8.535194 7.470834 0.000000 0.5867485 0.2822075 0.2434230 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 39702 LenC2= 7158 LenP2D= 22984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.87D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1121.50511526525 -1121.35267805521 0.152437210043 -1121.74614911248 -0.393471057277 -1121.68735528096 0.058793831521 -1121.87220180326 -0.184846522302 -1121.91683602313 -0.044634219866 -1121.91737958443 -0.000543561298 -1121.91770341767 -0.000323833243 -1121.91775387667 -0.000050458999 -1121.91775594943 -0.000002072761 -1121.91779599576 -0.000040046329 -1121.91779616616 -0.000000170402 -1121.91779609757 0.000000068595 -1121.91779625199 -0.000000154428 -1121.91779626798 -0.000000015987 -1121.91779626836 -0.000000000380 -1121.91779626836 0.000000000003 -1121.91779626838 -0.000000000023 -1121.91779627 18 1.118593795042e+03 -4.963220963538e+03 1.561839405304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242997. IVT= 129572 IEndB= 129572 NGot= 2818572288 MDV= 2653813132 LenX= 2653813132 LenY= 2653776591 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.13755825e-01 -4.06340394e-01 2.66384224e+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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005097809 -0.010482960 -0.034984229 0.001350902 0.005118232 -0.045198430 0.017631139 -0.011754523 0.027284099 -0.005795323 0.029079697 0.007320220 -0.028450477 0.021510558 -0.015003666 0.006543704 -0.006071613 0.004737674 -0.000202052 -0.015177640 0.005705736 0.002913898 -0.000638937 0.002626364 -0.012131832 0.000479381 -0.006973182 0.005148077 0.003878709 -0.002713860 0.013653928 0.011648688 0.005767290 0.000588930 0.003313118 0.034896983 0.010156544 -0.013536209 -0.016679851 -0.004091399 -0.011479072 -0.005387413 -0.008365794 -0.004723343 0.016223690 0.002254153 0.000903879 -0.007192722 0.004791650 -0.001469025 -0.001653235 -0.003545068 0.002518839 -0.003306944 0.001913385 0.003979940 0.004686792 0.004053858 0.012309309 0.008879168 0.005021132 -0.003443842 0.006159108 -0.003549416 0.006366365 0.004284570 -0.007550309 -0.010977137 -0.005273164 0.001281181 -0.011959970 0.010303503 -0.012174061 -0.003451348 -0.002823738 0.009496965 -0.010255669 0.002318492 -0.005329319 0.009374831 0.003694404 0.002976166 -0.003094853 0.006075626 -0.003187063 -0.003340617 -0.002570166 -0.003495307 0.004357010 0.004650245 0.013189617 0.007018202 -0.005853363 0.045198430 0.011481993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1121.95461327121 -1121.95469287367 -0.000079602465 -1121.95469275329 0.000000120386 -1121.95469324999 -0.000000496701 -1121.95469360316 -0.000000353173 -1121.95469364877 -0.000000045610 -1121.95469365012 -0.000000001352 -1121.95469365036 -0.000000000232 -1121.95469365039 -0.000000000030 -1121.95469365038 0.000000000002 -1121.95469365 10 1.117554640813e+03 -4.967095720428e+03 1.564575873670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242997. IVT= 129572 IEndB= 129572 NGot= 2818572288 MDV= 2653813132 LenX= 2653813132 LenY= 2653776591 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.070207 -18.830121 -18.786158 -18.782323 -18.738345 -14.022944 -13.971501 -10.054019 -10.000916 -9.968299 -9.957040 -9.947216 -9.924125 -9.914985 -9.911398 -7.670867 -5.694518 -5.689848 -5.679187 -1.034486 -0.954470 -0.953074 -0.945399 -0.851600 -0.806959 -0.742769 -0.709503 -0.672651 -0.654312 -0.600487 -0.585828 -0.554273 -0.530366 -0.517552 -0.499536 -0.481834 -0.463846 -0.440214 -0.426585 -0.417265 -0.412624 -0.402948 -0.399222 -0.385163 -0.380242 -0.375188 -0.368313 -0.367716 -0.357926 -0.341191 -0.335556 -0.327022 -0.314017 -0.307833 -0.298880 -0.291774 -0.269893 -0.252524 -0.245727 -0.221377 -0.211439 -0.181729 -0.180459 -0.067785 -0.027178 0.005634 0.012654 0.019022 0.030977 0.073675 0.083108 0.100041 0.106406 0.111473 0.118738 0.122971 0.126344 0.134237 0.144936 0.149089 0.152968 0.160585 0.162689 0.172214 0.173723 0.182621 0.184626 0.198603 0.211848 0.213179 0.218141 0.247755 0.251925 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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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 0.74105 1.22735 0.97762 1.00903 1.07295 0.87185 1.79767 1.80445 1.79278 0.21153 0.21062 0.21211 0.68376 0.76905 0.62344 0.58206 0.76423 0.47827 1.13251 0.85921 0.96966 0.86720 1.19869 1.13926 1.04144 0.43670 0.40423 0.24378 1.13237 0.85938 0.95397 0.88492 1.23666 1.09592 1.11203 0.47886 0.32976 0.34900 1.13232 0.85958 0.93793 0.91878 1.12518 1.15000 1.16994 0.42431 0.37342 0.40237 1.13255 0.85913 0.97870 0.85281 1.03402 1.17343 1.16566 0.31523 0.33009 0.37536 1.15914 0.83111 0.82208 0.73457 1.03166 1.06054 1.02862 0.26024 0.27213 0.20844 1.15924 0.83126 0.82365 0.78278 1.09760 1.04131 0.95621 0.42050 0.33595 0.19231 1.17431 0.81409 0.73268 0.60327 0.85876 0.83807 0.91826 0.03825 0.03269 0.12506 1.17429 0.81419 0.72435 0.64337 0.85588 0.91807 0.88577 0.06734 0.18362 0.09659 1.17433 0.81408 0.72900 0.58676 0.84403 0.87409 0.88512 0.08342 0.12885 0.05841 1.17433 0.81423 0.71449 0.78913 0.84769 0.88631 0.90366 0.17761 0.23731 0.13614 1.17456 0.81412 0.79050 0.25766 0.82528 0.79278 0.85997 0.13411 0.12853 0.05308 1.17469 0.81384 0.80911 0.27051 0.75696 0.89817 0.76248 0.14492 0.13728 0.10333 1.17451 0.81413 0.75314 0.60104 0.81766 0.89268 0.84659 0.11361 0.16233 0.14572 1.17428 0.81440 0.72203 0.81155 0.93055 0.94706 0.81376 0.23348 0.24481 0.15039 0.50257 0.19668 0.50869 0.22814 0.50903 0.24018 0.46289 0.13285 0.51004 0.24253 0.50968 0.22630 0.51178 0.23018 0.51217 0.26496 0.51505 0.26680 0.48469 0.19078 0.50302 0.22539 0.47061 0.14299 0.50777 0.23782 0.50632 0.23920 0.50786 0.23750 0.48543 0.15109 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 S O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H 0.170165 -0.292675 -0.432868 -0.493831 -0.216980 -0.408523 -0.640813 -0.135449 -0.363473 -0.178102 -0.680903 0.169415 0.128708 -0.321413 -0.842297 0.300751 0.263168 0.250790 0.404266 0.247438 0.264023 0.258045 0.222870 0.218153 0.324526 0.271597 0.386399 0.254410 0.254479 0.254641 0.363482 0.00000 7.51734528e-01 6.28234171e-01 2.27732985e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9107 1.5968 5.7884 6.3013 -98.3531 -92.5748 -98.2461 2.2938 -0.0284 2.6363 -1.9618 3.8166 -1.8548 2.2938 -0.0284 2.6363 107.1174 89.3175 25.3468 70.3453 18.6641 66.6647 35.0220 38.2750 43.2662 0.1518 -4100.5489 -1355.1406 -819.8990 26.5931 -58.7382 -84.2517 142.7909 41.0845 84.8752 -850.8808 -738.1624 -383.6563 -6.1202 -42.9804 40.6738 0 -1121.9546937 3.689E-9 3.881E-5 -1.4585547,2.8375192,-1.3789645,1.7053794,-0.021081,1.9600209 C01 [X(C8H16N2O4S1)] 0.7517345 0.6282342 2.2773299 @ -0.000016634 -0.000001804 -0.000032460 -0.000021154 0.000009567 0.000049782 -0.000020931 -0.000012509 -0.000096219 0.000014294 -0.000020243 -0.000010716 -0.000047650 0.000065078 -0.000061926 -0.000071142 0.000020211 -0.000011748 -0.000053768 0.000035123 0.000064445 0.000013321 -0.000009641 -0.000083670 0.000001358 0.000005983 -0.000029393 -0.000004250 -0.000060075 -0.000092796 0.000042714 0.000017194 0.000052836 0.000065290 -0.000011472 -0.000041348 0.000085252 -0.000065510 0.000205279 -0.000003856 0.000052259 0.000050967 -0.000005784 -0.000012329 0.000047203 -0.000002155 -0.000003624 0.000010161 -0.000001755 0.000002714 0.000002871 0.000000585 0.000005376 0.000009641 0.000032685 0.000003624 0.000041431 0.000013853 0.000008858 0.000028980 -0.000010357 0.000010269 -0.000014653 -0.000007858 -0.000001385 -0.000010179 0.000005610 0.000007059 0.000003731 -0.000009072 -0.000012083 -0.000013347 -0.000000637 -0.000017780 -0.000018299 0.000010044 -0.000032041 -0.000016296 -0.000001213 0.000001098 -0.000007444 -0.000011249 0.000006076 -0.000007902 0.000001232 0.000009458 -0.000006070 0.000003086 0.000007094 -0.000015332 0.000000140 -0.000006546 0.000002472 220.1615999999999 AuxInfo=1/0/N:15,9,11,14,10,8,12,13,7,6,4,2,3,5,1/CRV:7.3,8.3,12.1,14.1/rA:31SO1OOO1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s7;s1s9;s2s6s10;s3s5s8;s4s10;s1;s8;s9;s9;s6;s10;s11;s11;s14;s14;s7;s7;s3;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000151087 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H16N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1615999999999 0 1 AuxInfo=1/0/N:15,9,11,14,10,8,12,13,7,6,4,2,3,5,1/CRV:7.3,8.3,12.1,14.1/rA:31SO1OOO1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s7;s1s9;s2s6s10;s3s5s8;s4s10;s1;s8;s9;s9;s6;s10;s11;s11;s14;s14;s7;s7;s3;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28319.inp" -scrdir="/scratch/" chk=000151087-Freq.chk nprocshared=8 mem=21GB #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 000151087 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000195 0.000065 0.086097 0.030871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.378635e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1163.0104990659 190 436 190 63 63 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 31 31 31 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 0 220.1615999999999 AuxInfo=1/0/N:15,9,11,14,10,8,12,13,7,6,4,2,3,5,1/CRV:7.3,8.3,12.1,14.1/rA:31SO1OOO1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s7;s1s9;s2s6s10;s3s5s8;s4s10;s1;s8;s9;s9;s6;s10;s11;s11;s14;s14;s7;s7;s3;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.608561 0.000000 5.517155 4.788936 0.000000 6.607360 4.307396 3.558663 0.000000 5.150564 5.128475 2.321114 5.612468 0.000000 4.779294 2.328343 2.648888 2.728460 3.672395 0.000000 7.430337 2.714906 6.036462 3.737393 7.182575 3.687904 0.000000 4.248296 2.814169 2.446299 4.051488 2.460816 1.465301 4.898257 0.000000 2.796077 3.392477 3.536508 5.029806 3.053779 2.527063 5.641380 1.565172 0.000000 6.377044 2.469820 4.765405 2.451898 6.107961 2.477982 1.465043 3.853942 4.628406 0.000000 1.894273 4.453812 3.655347 4.948263 3.662060 3.084024 6.230553 2.587513 1.536206 5.021636 0.000000 5.417664 1.274480 3.953442 3.048791 4.824202 1.373882 2.447468 2.462496 3.277636 1.553187 4.005102 0.000000 4.837320 4.226189 1.405635 4.387340 1.247981 2.488548 6.061246 1.523888 2.527298 4.916722 3.089305 3.722947 0.000000 7.243660 3.659191 4.425126 1.486402 6.192522 2.927433 2.457211 4.336985 5.404262 1.547362 5.661499 2.581416 4.977341 0.000000 1.881703 6.922048 6.059663 6.856584 6.152230 5.698182 8.295339 5.442712 4.253994 7.104436 2.860145 6.451847 5.767101 7.756947 0.000000 4.944365 2.478251 3.190656 4.695386 2.742431 2.091864 4.857795 1.108558 2.151514 4.094617 3.500509 2.584270 2.132525 4.670405 6.339266 0.000000 2.931183 2.840631 4.413731 5.263936 4.037229 2.744693 5.158694 2.160441 1.104758 4.344216 2.181604 3.014695 3.456520 5.395975 4.536664 2.418213 0.000000 3.004298 4.122230 3.965872 6.001290 2.769517 3.450562 6.569391 2.179424 1.105210 5.633136 2.181565 4.199030 2.724243 6.372041 4.597940 2.439229 1.788116 0.000000 5.132674 3.229602 2.283775 1.880424 3.930603 1.035325 3.958445 2.194193 3.210876 2.574584 3.350042 2.069136 2.683236 2.532563 5.727642 2.972159 3.582064 4.137506 0.000000 5.915122 3.070164 5.065177 2.560139 6.463761 2.818383 2.163355 4.180381 4.644756 1.114928 4.734408 2.154036 5.257943 2.152459 6.443537 4.623181 4.322677 5.722471 2.781657 0.000000 2.470772 4.256556 3.676323 4.152831 4.300701 2.753375 5.590346 2.824784 2.190412 4.311187 1.104242 3.582481 3.459503 4.920576 2.964966 3.815165 2.556141 3.104208 2.816999 3.865613 0.000000 2.470078 5.239938 3.250723 5.163421 3.207147 3.541888 6.974373 2.906980 2.197480 5.679431 1.105331 4.686782 2.823737 6.070262 2.993760 3.877186 3.108200 2.515947 3.602794 5.449249 1.802927 0.000000 7.753676 3.680891 4.306039 2.152870 5.956315 3.090622 2.766909 4.314882 5.600025 2.186800 6.074999 2.780434 4.821560 1.107907 8.414481 4.451859 5.654110 6.453663 2.823208 3.075043 5.489980 6.409623 0.000000 8.085192 4.498842 5.435612 2.137157 7.283746 3.993220 2.629665 5.424213 6.420877 2.168770 6.588702 3.518067 6.065275 1.106227 8.474785 5.748718 6.343834 7.418821 3.560878 2.533725 5.758777 7.018590 1.804700 0.000000 7.305197 2.150699 6.209147 4.445215 7.030343 3.754825 1.028148 4.731187 5.400793 2.076286 6.199962 2.395973 6.005325 3.235770 8.377607 4.491579 4.804332 6.230568 4.269566 2.794179 5.709914 7.002279 3.341339 3.584880 0.000000 7.863450 3.548494 6.863231 4.232401 8.086049 4.499800 1.021119 5.752815 6.353537 2.113695 6.806087 3.294332 6.940735 3.013367 8.611642 5.780646 5.798913 7.321856 4.687479 2.376075 6.073826 7.597208 3.510274 2.847291 1.716529 0.000000 6.087415 5.739548 0.995652 4.304766 2.390751 3.642587 6.976006 3.302765 4.281154 5.715315 4.305226 4.936650 1.968276 5.245255 6.506780 3.961405 5.241411 4.535698 3.241022 6.014534 4.425628 3.683560 5.057895 6.208294 7.159368 7.805957 0.000000 2.490378 6.694520 5.993419 6.229347 6.473916 5.432203 7.729904 5.466987 4.457266 6.529968 3.024949 6.099681 5.889007 7.143333 1.102183 6.417754 4.652103 5.032224 5.346845 5.758617 2.710978 3.287284 7.902161 7.761960 7.921002 7.957743 6.515402 0.000000 2.437091 7.739417 7.141771 7.883692 7.096574 6.698751 9.120956 6.411358 5.114046 8.001815 3.835182 7.362982 6.785050 8.738111 1.101199 7.245033 5.276922 5.357463 6.778867 7.292079 3.983604 4.011762 9.424604 9.420585 9.165944 9.376319 7.574510 1.799318 0.000000 2.491200 7.389802 5.759169 6.957091 5.828867 5.895296 8.808216 5.537124 4.486444 7.526030 3.038346 6.833693 5.562751 7.998156 1.102076 6.486340 5.004176 4.719369 5.818020 6.938987 3.263754 2.754743 8.589498 8.754664 8.926383 9.196238 6.049929 1.808929 1.798841 0.000000 7.347925 5.142593 3.672543 0.987559 5.889143 3.479553 4.483986 4.671595 5.752670 3.324318 5.630285 3.909507 4.727812 2.050118 7.486965 5.303577 6.097860 6.658320 2.559855 3.503935 4.884274 5.685421 2.411234 2.458108 5.221804 4.966385 4.236312 6.868718 8.535193 7.470833 0.000000 C8H16N2O4S 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 0 220.1615999999999 AuxInfo=1/0/N:15,9,11,14,10,8,12,13,7,6,4,2,3,5,1/CRV:7.3,8.3,12.1,14.1/rA:31SO1OOO1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s7;s1s9;s2s6s10;s3s5s8;s4s10;s1;s8;s9;s9;s6;s10;s11;s11;s14;s14;s7;s7;s3;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5867485 0.2822075 0.2434230 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= 8001 NPrTT= 39702 LenC2= 7158 LenP2D= 22984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.87D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1121.56631370253 -1121.40552309644 0.160790606088 -1121.77564182317 -0.370118726735 -1121.59649876466 0.179143058514 -1121.92897310729 -0.332474342628 -1121.95310171006 -0.024128602773 -1121.95441960038 -0.001317890319 -1121.95476394212 -0.000344341735 -1121.95481422547 -0.000050283350 -1121.95481887057 -0.000004645103 -1121.95471063252 0.000108238050 -1121.95471076742 -0.000000134900 -1121.95471069234 0.000000075082 -1121.95471090971 -0.000000217374 -1121.95471092812 -0.000000018413 -1121.95471092849 -0.000000000364 -1121.95471092852 -0.000000000035 -1121.95471092857 -0.000000000045 -1121.95471093 18 1.117554644350e+03 -4.967095570577e+03 1.564575716233e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243313. IVT= 129888 IEndB= 129888 NGot= 2818572288 MDV= 2653812816 LenX= 2653812816 LenY= 2653776275 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122625. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.33D-15 1.04D-09 XBig12= 1.63D+02 4.57D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.33D-15 1.04D-09 XBig12= 7.52D+01 2.76D+00. 93 vectors produced by pass 2 Test12= 8.33D-15 1.04D-09 XBig12= 1.41D-01 3.33D-02. 93 vectors produced by pass 3 Test12= 8.33D-15 1.04D-09 XBig12= 6.84D-05 9.01D-04. 62 vectors produced by pass 4 Test12= 8.33D-15 1.04D-09 XBig12= 6.28D-09 8.70D-06. 5 vectors produced by pass 5 Test12= 8.33D-15 1.04D-09 XBig12= 3.98D-13 9.32D-08. 3 vectors produced by pass 6 Test12= 8.33D-15 1.04D-09 XBig12= 1.67D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 442 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.785 -2.616 123.111 -1.956 4.435 124.950 208.606 -11.630 194.132 1.765 11.805 239.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1256.500S Sat Sep 2 18:46:50 2017 -88.07022 -18.83011 -18.78616 -18.78232 -18.73836 -14.02293 -13.97151 -10.05401 -10.00092 -9.96828 -9.95704 -9.94724 -9.92412 -9.91499 -9.91139 -7.67088 -5.69453 -5.68986 -5.67920 -1.03448 -0.95447 -0.95308 -0.94540 -0.85160 -0.80696 -0.74277 -0.70951 -0.67265 -0.65431 -0.60049 -0.58583 -0.55427 -0.53036 -0.51755 -0.49953 -0.48184 -0.46385 -0.44020 -0.42658 -0.41726 -0.41262 -0.40295 -0.39922 -0.38517 -0.38025 -0.37519 -0.36832 -0.36772 -0.35792 -0.34119 -0.33556 -0.32702 -0.31402 -0.30784 -0.29888 -0.29177 -0.26990 -0.25252 -0.24573 -0.22137 -0.21144 -0.18174 -0.18046 -0.06777 -0.02719 0.00563 0.01264 0.01902 0.03098 0.07367 0.08311 0.10004 0.10641 0.11147 0.11874 0.12297 0.12634 0.13424 0.14494 0.14909 0.15297 0.16058 0.16268 0.17222 0.17372 0.18263 0.18462 0.19860 0.21184 0.21318 0.21813 0.24774 0.25193 0.25800 0.26042 0.26163 0.26893 0.28074 0.29180 0.29586 0.29909 0.32313 0.34007 0.35202 0.35977 0.36843 0.38119 0.38313 0.40608 0.41346 0.41805 0.44035 0.44540 0.45601 0.46636 0.49141 0.50644 0.51186 0.52449 0.53400 0.54712 0.57729 0.59984 0.61517 0.62362 0.63090 0.64187 0.64867 0.66348 0.67165 0.72367 0.74435 0.75222 0.77741 0.78042 0.79282 0.81304 0.82194 0.83636 0.84465 0.86077 0.87767 0.90165 0.91398 0.93321 0.95676 0.97209 0.97765 1.00333 1.02563 1.03641 1.04440 1.05587 1.06572 1.07223 1.09021 1.09721 1.12112 1.13575 1.14420 1.19612 1.24253 1.27677 1.32000 1.36646 1.44322 1.49131 1.61224 1.62502 1.68595 1.70468 5.15032 5.15188 5.24563 7.37143 22.37940 22.42618 22.52327 22.52972 22.56135 22.60278 22.63039 22.64963 31.48425 31.51479 41.44066 41.45420 41.52178 41.55756 191.60619 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 S O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H 0.170139 -0.292641 -0.432861 -0.493812 -0.216989 -0.408600 -0.640717 -0.135358 -0.363236 -0.178265 -0.681038 0.169397 0.128658 -0.321372 -0.842287 0.300694 0.263105 0.250755 0.404253 0.247520 0.264048 0.258040 0.222850 0.218158 0.324523 0.271604 0.386401 0.254410 0.254486 0.254650 0.363488 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 S O O O O N N C C C C C C C C 0.170139 -0.292641 -0.046460 -0.130324 -0.216989 -0.004347 -0.044590 0.165336 0.150624 0.069255 -0.158950 0.169397 0.128658 0.119635 -0.078742 0.00000 7.56554958e-01 2.73644955e-01 2.34493909e+00 1.44784675e+02 -2.61613522e+00 1.23111226e+02 -1.95607323e+00 4.43477758e+00 1.24949808e+02 -10.5292 -2.3749 -0.0007 0.0012 0.0017 11.0574 19.7174 24.4050 35.4501 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4674 24.3458 35.4274 40.3016 69.7864 77.2988 87.0331 92.3325 129.7909 154.0133 161.0354 193.1108 213.1662 224.6614 259.5612 280.1474 292.2021 321.6375 327.1570 347.9633 372.5064 458.0366 487.2205 531.3773 567.2023 587.7219 629.9730 664.8643 685.3214 691.9187 719.3077 755.1258 775.8287 811.7668 828.4973 893.5167 909.8030 939.0954 962.5581 978.5080 985.4587 997.8578 1018.9734 1067.8716 1075.4693 1110.1109 1128.4101 1167.9439 1170.6996 1194.4038 1204.4921 1222.3660 1245.9431 1267.2564 1278.4909 1293.3240 1309.5151 1329.6461 1344.0038 1353.6941 1357.3665 1386.4658 1448.9404 1452.6477 1461.5574 1465.3415 1466.9748 1516.8092 1586.5844 1647.9183 1668.6506 2916.0340 2984.2628 2996.1674 2998.6147 2999.8502 3018.6603 3054.1579 3062.5588 3088.7722 3110.2101 3128.1190 3329.0053 3441.0605 3516.0005 3599.8770 3605.1165 5.4281 3.5894 5.9108 9.1301 5.0081 5.6856 4.9302 2.1937 3.6270 1.1636 2.7718 5.4363 3.2948 5.2950 1.2339 3.6555 1.8505 2.2522 3.8703 3.1469 4.2965 5.5052 3.8901 3.8126 3.9600 3.0317 1.7737 5.7054 1.4464 3.4540 3.7393 2.9421 1.4866 3.3342 1.1688 3.3693 2.6485 6.5867 1.2624 1.3628 1.7572 1.6156 2.1167 3.0482 1.6326 3.0264 1.6208 1.2789 1.2180 1.6453 1.5020 1.2764 2.0053 1.2654 1.3179 1.3738 1.2729 1.8009 1.1890 1.6207 1.3266 1.4781 1.0534 1.0894 1.0559 1.0919 1.0880 1.9073 2.7057 1.4257 8.6124 1.0813 1.0561 1.0531 1.0684 1.0434 1.0611 1.1103 1.1054 1.1063 1.1057 1.1022 1.0818 1.0496 1.0641 1.0939 1.0668 0.0012 0.0013 0.0044 0.0087 0.0144 0.0200 0.0220 0.0110 0.0360 0.0163 0.0424 0.1194 0.0882 0.1575 0.0490 0.1690 0.0931 0.1373 0.2441 0.2245 0.3513 0.6805 0.5441 0.6343 0.7506 0.6170 0.4147 1.4859 0.4003 0.9743 1.1399 0.9884 0.5272 1.2945 0.4727 1.5849 1.2917 3.4224 0.6892 0.7688 1.0054 0.9478 1.2949 2.0480 1.1126 2.1974 1.2159 1.0278 0.9835 1.3829 1.2839 1.1236 1.8341 1.1973 1.2692 1.3539 1.2860 1.8759 1.2654 1.7498 1.4400 1.6741 1.3031 1.3544 1.3289 1.3814 1.3795 2.5855 4.0129 2.2812 14.1287 5.4175 5.5414 5.5700 5.6602 5.5323 5.6967 6.1019 6.1086 6.2184 6.3016 6.3543 7.0633 7.3223 7.7507 8.3520 8.1691 1.7617 1.9814 1.4515 1.4780 0.5570 5.4099 2.8740 0.1983 2.9464 0.0995 8.8067 1.0422 2.2734 1.4802 7.7662 3.2461 116.6943 84.9906 10.5783 6.0839 8.5679 26.0097 9.6646 49.6966 14.6084 51.4993 55.1555 9.7590 343.3038 1.9536 6.8199 1.7533 8.6014 4.6562 121.6925 25.5807 31.1654 47.1843 24.8054 14.6046 8.0751 33.5342 19.8128 20.2363 127.3463 20.7001 18.9179 26.4250 1.3369 8.2104 38.3550 2.6914 25.6749 11.7693 7.7269 9.8639 3.5189 17.6664 1.1141 7.9310 2.8169 3.5007 16.1548 11.2600 9.2582 12.0555 19.1383 398.9632 236.1556 34.3370 202.0759 33.1555 57.0142 27.2194 20.8925 25.3230 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