Gaussian 09 GINC-KIMIK2029 CBGUSER 000296397 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.2216999999998 0 1 AuxInfo=1/0/N:20,11,12,19,17,10,13,16,15,14,18,8,9,7,4,5,6,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,18.1,19.1/rA:32SO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;;;s4;s10;s11;s2s4s12;s3s5s10;s6s8;s7s15;s6s7;s1s9s16;s8s9;s1;s10;s11;s11;s12;s12;s4;s5;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20867.inp" -scrdir="/scratch/" chk=000296397.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296397 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 32 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 15 16 17 19 20 20 20 18 20 13 14 10 13 26 6 14 27 15 17 16 17 15 19 18 19 11 14 21 12 22 23 13 24 25 16 18 28 29 30 31 32 1.7356 1.7988 1.2075 1.2039 1.4756 1.4149 1.0173 1.3894 1.4442 1.036 1.4076 1.4413 1.4068 1.3333 1.3694 1.358 1.3522 1.3804 1.5549 1.5414 1.1233 1.5356 1.1047 1.1067 1.5195 1.107 1.1076 1.4441 1.4143 1.084 1.1028 1.0993 1.0989 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 10 10 13 6 6 14 5 5 15 16 15 18 4 4 4 11 11 14 10 10 10 12 12 22 11 11 11 13 13 24 2 2 4 3 3 5 6 6 8 7 7 15 6 6 7 1 1 9 8 8 9 1 1 1 30 30 31 1 4 4 4 5 5 5 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 13 26 26 14 27 27 15 17 17 17 19 19 11 14 21 14 21 21 12 22 23 22 23 23 13 24 25 24 25 25 4 12 12 5 10 10 8 16 16 15 18 18 7 28 28 9 16 16 9 29 29 30 31 32 31 32 32 104.5723 112.6766 119.3295 122.2136 118.2212 111.3757 118.286 126.5362 125.8865 106.9242 106.7928 113.2623 119.2149 105.4301 110.6136 108.7806 111.6047 111.363 108.9836 106.3797 110.38 112.1425 111.0312 110.5587 106.4195 106.4918 112.3694 112.2986 110.1347 109.8389 105.7428 122.8949 128.5484 108.4915 121.7608 125.485 112.3897 130.0648 104.9026 124.9757 110.0743 134.015 115.9106 111.1815 121.4087 127.4 120.6171 119.3262 120.0566 126.5779 117.3336 116.0885 112.0098 112.07 107.9666 107.0848 108.7825 108.8498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 20 20 18 18 18 13 13 13 26 26 26 10 10 26 26 14 14 27 27 6 6 27 27 5 5 17 17 5 5 15 15 17 17 16 16 19 19 15 15 19 19 18 18 4 4 4 14 14 14 21 21 21 4 4 11 11 21 21 10 10 10 22 22 22 23 23 23 11 11 24 24 25 25 6 6 8 8 7 7 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 20 20 20 10 10 10 10 10 10 13 13 13 13 6 6 6 6 14 14 14 14 15 15 15 15 17 17 17 17 16 16 17 17 15 15 19 19 18 18 19 19 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 9 16 30 31 32 11 14 21 11 14 21 2 12 2 12 15 17 15 17 3 10 3 10 8 16 8 16 7 28 7 28 15 18 6 28 6 16 9 29 1 16 8 29 12 22 23 12 22 23 12 22 23 3 5 3 5 3 5 13 24 25 13 24 25 13 24 25 2 4 2 4 2 4 7 18 7 18 1 9 1 9 0.1164 -179.9874 59.8635 -60.5229 179.6105 -6.6604 114.1313 -126.1988 -160.4841 -39.6924 79.9775 -174.8846 7.825 -21.9213 160.7883 -88.9797 80.5279 52.9808 -137.5116 -21.044 165.53 -160.3799 26.1941 -8.2051 174.4839 -179.3337 3.3553 -174.762 6.2966 -3.5594 177.4992 0.1078 -179.9442 2.0988 -179.0384 -177.3448 -0.5165 0.3996 -179.5967 179.7124 -0.183 -0.066 179.9303 2.7996 -117.7465 123.7818 -117.3417 122.1122 3.6406 120.6125 0.0664 -118.4052 -2.075 171.0591 114.971 -71.8949 -121.6228 51.5113 1.543 -119.1242 121.8052 121.6685 1.0013 -118.0693 -120.4501 118.8827 -0.1879 177.3262 -5.5832 -60.5815 116.5092 55.4899 -127.4194 -2.2451 177.7965 -179.7337 0.3079 0.2271 -179.8762 -179.8272 0.0696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9207 LenP2D= 29371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.98D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00161 0.00384 0.00441 0.00647 0.00830 0.01157 0.01226 0.01305 0.01380 0.01682 0.01699 0.01736 0.02010 0.02025 0.02096 0.02293 0.03263 0.03402 0.03654 0.04005 0.04747 0.04922 0.05167 0.05271 0.05326 0.05634 0.06670 0.06895 0.07773 0.08509 0.09989 0.10436 0.10462 0.11705 0.13172 0.15264 0.15452 0.15986 0.16002 0.16006 0.16059 0.20033 0.21048 0.21823 0.22727 0.23142 0.23995 0.24485 0.24644 0.24899 0.24957 0.24999 0.25042 0.25334 0.25459 0.26540 0.26669 0.28166 0.28413 0.29345 0.30501 0.31344 0.32851 0.32912 0.32961 0.33187 0.33402 0.33768 0.33806 0.33914 0.34013 0.34463 0.35558 0.37473 0.37999 0.41265 0.41565 0.41895 0.42105 0.44716 0.44822 0.46846 0.47645 0.49721 0.51449 0.53570 0.56031 0.91201 1.01728 RFO step: Lambda=-8.68237059D-08. 1 2 0.00043897 0.00000013 0.00000081 0.00000080 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.40808 3.55861 2.37535 2.37033 2.76268 2.63155 1.93061 2.63012 2.65728 1.93407 2.65411 2.66654 2.66708 2.52874 2.56348 2.58359 2.58098 2.58846 2.96757 2.91096 2.10328 2.92681 2.08623 2.08759 2.91731 2.08981 2.08072 2.69588 2.68628 2.05488 2.06610 2.07566 2.07564 2.08032 1.74572 2.00286 2.12829 2.14777 2.10439 2.02393 2.10822 2.18918 2.21754 1.87022 1.82885 1.94744 2.08190 1.79848 1.93245 1.93960 2.00183 1.91849 1.87367 1.81031 1.95597 1.91175 1.96947 1.92343 1.89187 1.82516 1.96225 1.98307 1.89685 1.91605 1.87871 2.19908 2.22157 1.86248 2.14745 2.16505 1.96961 2.23761 1.82401 2.22126 1.93819 2.32872 2.01626 1.96311 2.12055 2.19948 2.10120 2.10398 2.07801 2.22144 2.03452 2.02723 1.91439 1.91604 1.83485 1.91668 1.93989 1.94043 0.01093 -3.13205 1.05315 -1.05438 3.14023 0.28599 2.43460 -1.76790 -2.75927 -0.61066 1.47003 3.12831 -0.00229 -0.11083 3.04176 -1.59017 1.41591 1.23063 -2.04647 -0.18023 3.00948 -2.98550 0.20421 -0.11256 3.05455 -3.14107 0.02603 -3.04961 0.08250 -0.02348 3.10863 0.00775 -3.13984 0.00963 -3.12196 -3.12337 -0.01281 0.00860 -3.13304 3.13533 -0.00489 -0.00030 3.14134 -0.44075 -2.57038 1.61241 -2.54245 1.61111 -0.48928 1.62794 -0.50169 -2.60208 0.20017 -2.99010 2.22611 -0.96416 -1.91985 1.17307 0.44573 -1.60910 2.53479 2.56634 0.51152 -1.62778 -1.59929 2.62906 0.48977 2.86433 -0.28844 -1.31978 1.81064 0.73081 -2.42195 -0.02148 3.12494 -3.13788 0.00854 0.00881 -3.13415 -3.13898 0.00124 0.00006 -0.00005 0.00012 0.00005 -0.00005 -0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00007 -0.00004 0.00005 0.00001 -0.00005 -0.00002 0.00000 0.00000 0.00004 0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00005 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00005 -0.00010 -0.00005 -0.00005 -0.00006 0.00001 -0.00002 0.00000 -0.00001 0.00001 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0.00060 3.40832 3.55834 2.37551 2.37040 2.76252 2.63143 1.93061 2.63005 2.65719 1.93410 2.65411 2.66661 2.66718 2.52874 2.56352 2.58353 2.58098 2.58856 2.96771 2.91091 2.10330 2.92684 2.08623 2.08760 2.91732 2.08982 2.08066 2.69587 2.68617 2.05488 2.06611 2.07566 2.07564 2.08032 1.74575 2.00287 2.12849 2.14754 2.10445 2.02388 2.10818 2.18919 2.21754 1.87019 1.82882 1.94747 2.08180 1.79843 1.93254 1.93964 2.00164 1.91853 1.87374 1.81018 1.95596 1.91166 1.96962 1.92346 1.89191 1.82498 1.96217 1.98312 1.89684 1.91617 1.87880 2.19900 2.22162 1.86250 2.14742 2.16496 1.96973 2.23763 1.82405 2.22120 1.93819 2.32871 2.01628 1.96314 2.12047 2.19953 2.10107 2.10403 2.07809 2.22146 2.03454 2.02718 1.91448 1.91614 1.83491 1.91661 1.93980 1.94035 0.01048 -3.13152 1.05287 -1.05470 3.13993 0.28597 2.43437 -1.76795 -2.75899 -0.61059 1.47027 3.12846 -0.00182 -0.11095 3.04196 -1.59070 1.41515 1.22992 -2.04742 -0.18020 3.00930 -2.98528 0.20423 -0.11258 3.05450 -3.14090 0.02619 -3.04973 0.08268 -0.02380 3.10861 0.00751 -3.13986 0.00997 -3.12194 -3.12372 -0.01314 0.00901 -3.13278 3.13574 -0.00545 -0.00028 3.14151 -0.44120 -2.57092 1.61189 -2.54286 1.61059 -0.48977 1.62753 -0.50219 -2.60256 0.20025 -2.98982 2.22606 -0.96400 -1.91992 1.17320 0.44641 -1.60827 2.53552 2.56701 0.51234 -1.62706 -1.59845 2.63006 0.49066 2.86393 -0.28917 -1.32037 1.80971 0.73039 -2.42270 -0.02143 3.12481 -3.13786 0.00839 0.00822 -3.13377 -3.13935 0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000016 0.001869 0.000439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.327641e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 15 16 17 19 20 20 20 18 20 13 14 10 13 26 6 14 27 15 17 16 17 15 19 18 19 11 14 21 12 22 23 13 24 25 16 18 28 29 30 31 32 1.8035 1.8831 1.257 1.2543 1.4619 1.3926 1.0216 1.3918 1.4062 1.0235 1.4045 1.4111 1.4114 1.3382 1.3565 1.3672 1.3658 1.3698 1.5704 1.5404 1.113 1.5488 1.104 1.1047 1.5438 1.1059 1.1011 1.4266 1.4215 1.0874 1.0933 1.0984 1.0984 1.1009 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 10 10 13 6 6 14 5 5 15 16 15 18 4 4 4 11 11 14 10 10 10 12 12 22 11 11 11 13 13 24 2 2 4 3 3 5 6 6 8 7 7 15 6 6 7 1 1 9 8 8 9 1 1 1 30 30 31 1 4 4 4 5 5 5 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 13 26 26 14 27 27 15 17 17 17 19 19 11 14 21 14 21 21 12 22 23 22 23 23 13 24 25 24 25 25 4 12 12 5 10 10 8 16 16 15 18 18 7 28 28 9 16 16 9 29 29 30 31 32 31 32 32 100.0226 114.7555 121.9419 123.058 120.5729 115.9629 120.7922 125.4305 127.056 107.1557 104.7852 111.5803 119.2839 103.0452 110.7212 111.1309 114.6966 109.9214 107.3533 103.7229 112.0689 109.535 112.8421 110.2046 108.3962 104.5738 112.4287 113.6218 108.6813 109.7816 107.642 125.9979 127.2866 106.7121 123.0395 124.0484 112.8502 128.2053 104.5083 127.2686 111.0501 133.4259 115.5233 112.4782 121.4986 126.0207 120.3896 120.5493 119.061 127.2792 116.5693 116.1516 109.6864 109.7813 105.129 109.8175 111.1474 111.1786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 20 20 18 18 18 13 13 13 26 26 26 10 10 26 26 14 14 27 27 6 6 27 27 5 5 17 17 5 5 15 15 17 17 16 16 19 19 15 15 19 19 18 18 4 4 4 14 14 14 21 21 21 4 4 11 11 21 21 10 10 10 22 22 22 23 23 23 11 11 24 24 25 25 6 6 8 8 7 7 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 18 18 20 20 20 10 10 10 10 10 10 13 13 13 13 6 6 6 6 14 14 14 14 15 15 15 15 17 17 17 17 16 16 17 17 15 15 19 19 18 18 19 19 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 9 16 30 31 32 11 14 21 11 14 21 2 12 2 12 15 17 15 17 3 10 3 10 8 16 8 16 7 28 7 28 15 18 6 28 6 16 9 29 1 16 8 29 12 22 23 12 22 23 12 22 23 3 5 3 5 3 5 13 24 25 13 24 25 13 24 25 2 4 2 4 2 4 7 18 7 18 1 9 1 0.6262 -179.4534 60.3409 -60.4115 179.9218 16.386 139.4921 -101.2931 -158.0943 -34.9882 84.2266 179.239 -0.1314 -6.3498 174.2798 -91.1099 81.1259 70.5099 -117.2543 -10.3264 172.4302 -171.0563 11.7003 -6.449 175.0127 -179.9703 1.4913 -174.7297 4.7266 -1.3451 178.1112 0.4438 -179.8998 0.5519 -178.8749 -178.9559 -0.7341 0.4926 -179.5099 179.6412 -0.2804 -0.017 179.9854 -25.2532 -147.2719 92.3846 -145.6716 92.3097 -28.0339 93.274 -28.7447 -149.0883 11.4689 -171.3201 127.5468 -55.2422 -109.9992 67.2118 25.5382 -92.1947 145.2325 147.0407 29.3078 -93.2649 -91.6328 150.6343 28.0615 164.114 -16.5261 -75.6176 103.7422 41.8724 -138.7678 -1.2305 179.046 -179.7872 0.4893 0.5049 -179.5736 -179.8505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.2216999999998 AuxInfo=1/0/N:20,11,12,19,17,10,13,16,15,14,18,8,9,7,4,5,6,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,18.1,19.1/rA:32SO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;;;s4;s10;s11;s2s4s12;s3s5s10;s6s8;s7s15;s6s7;s1s9s16;s8s9;s1;s10;s11;s11;s12;s12;s4;s5;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.829157 0.000000 6.840996 4.504420 0.000000 9.420793 2.305576 2.789040 0.000000 6.340771 5.796158 2.316288 3.761848 0.000000 4.975848 6.805358 2.772504 4.907690 1.389357 0.000000 3.280419 8.614861 4.209971 6.822028 3.618498 2.289917 0.000000 4.586625 7.229404 4.235046 5.896927 3.120799 2.517606 3.650365 0.000000 2.689064 9.272927 5.961591 8.069954 5.191646 4.106145 3.765684 2.446241 0.000000 8.498800 3.549466 2.445345 1.475570 2.481442 3.759769 5.880280 4.768451 7.060449 0.000000 8.689589 3.629145 3.487017 2.411646 3.125777 4.278964 6.495551 4.432897 6.825371 1.554932 0.000000 9.671773 2.460446 4.147108 2.382166 4.468622 5.537686 7.631447 5.487379 7.745249 2.474393 1.535609 0.000000 9.991881 1.207479 3.711137 1.414900 4.690630 5.767660 7.707502 6.218175 8.377831 2.406045 2.447832 1.519533 0.000000 7.079633 4.473328 1.203856 2.480906 1.444174 2.431785 4.399197 3.835993 5.906762 1.541442 2.561034 3.562978 3.449462 0.000000 4.036238 7.336535 3.601688 5.728217 2.498067 1.407636 2.336471 1.369446 2.725618 4.608966 4.728930 5.882934 6.328633 3.364065 0.000000 2.723416 8.456461 4.385871 6.848850 3.617602 2.261075 1.406780 2.495618 2.396728 5.831350 6.111129 7.212198 7.520682 4.435383 1.444111 0.000000 4.564877 7.676589 3.259689 5.724294 2.520932 1.441256 1.333341 3.636810 4.535867 4.756214 5.543644 6.733313 6.731138 3.317110 2.289068 2.200150 0.000000 1.735582 9.361225 5.554622 7.955708 4.866658 3.578201 2.596972 2.851082 1.352173 6.963466 7.027289 8.033816 8.465496 5.631439 2.422946 1.414308 3.599954 0.000000 3.968491 8.269927 5.364744 7.125853 4.443274 3.648110 4.115204 1.358034 1.380422 6.073513 5.640610 6.554923 7.331844 5.116213 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134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74103 1.22737 0.97747 1.00740 1.08918 0.81034 1.79140 1.79874 1.80716 0.21145 0.21010 0.20929 0.61739 0.71457 0.81421 0.29111 0.51989 0.80416 1.13243 0.85926 0.97282 0.82549 1.04303 1.28716 1.08707 0.29385 0.41813 0.27210 1.13246 0.85919 0.97736 0.83033 1.29040 1.02172 1.09595 0.40645 0.34666 0.19534 1.15923 0.83110 0.83062 0.71327 1.07615 1.00252 1.01450 0.34113 0.18934 0.22171 1.15930 0.83097 0.83346 0.77918 0.84741 1.21663 0.99117 0.07930 0.45797 0.16354 1.15921 0.83103 0.82913 0.70727 0.90806 1.00240 1.15233 0.11260 0.11555 0.36286 1.15980 0.83027 0.89021 0.75914 1.01815 0.97409 0.91640 0.09218 0.10833 0.28229 1.15973 0.83037 0.88502 0.72516 1.08847 0.92810 0.91824 0.21202 -0.02522 0.29840 1.15970 0.83036 0.88040 0.74778 1.05115 1.01016 0.88002 0.13072 0.07118 0.23470 1.17433 0.81408 0.72729 0.61757 0.82565 0.92212 0.85630 0.05603 0.12550 0.08599 1.17425 0.81426 0.72296 0.63581 0.92590 0.83439 0.91637 0.20372 0.05520 0.18462 1.17421 0.81425 0.72661 0.63371 0.90234 0.91220 0.88422 0.16795 0.16688 0.13320 1.17456 0.81412 0.79760 0.22278 0.79620 0.84312 0.85262 0.11681 0.12421 0.11290 1.17458 0.81393 0.80008 0.25682 0.89451 0.73109 0.85407 0.06771 0.15204 0.04658 1.17430 0.81410 0.76687 0.25313 0.87530 0.85856 0.84525 0.10358 -0.04084 0.20651 1.17425 0.81398 0.75744 0.36437 0.90912 0.85803 0.85538 -0.08214 0.03314 0.19750 1.17449 0.81413 0.78655 0.43812 0.85109 0.89043 0.79797 0.11000 0.12434 0.18265 1.17433 0.81394 0.75532 0.64862 0.90742 0.89459 0.80398 0.06700 0.09639 0.21094 1.17447 0.81422 0.78249 0.48123 0.82605 0.94426 0.77833 0.20979 0.15599 0.20071 1.17417 0.81436 0.72674 0.80925 0.89900 0.87335 0.97018 0.19597 0.14242 0.25857 0.50718 0.22280 0.51461 0.24238 0.51110 0.22967 0.50719 0.23325 0.50617 0.23726 0.48825 0.17831 0.48651 0.18233 0.50896 0.20986 0.51028 0.24381 0.50456 0.21121 0.50495 0.21296 0.50547 0.23922 1.1501 -0.1410 5.4516 5.5734 -134.0817 -119.6063 -126.5530 -15.9832 -19.8274 0.2479 -7.3347 7.1407 0.1940 -15.9832 -19.8274 0.2479 147.3236 -28.1709 -4.4315 -66.0089 -29.0008 75.0514 -26.3333 -5.9795 -2.4509 29.9678 -9717.3428 -1159.0522 -597.2673 -547.7885 -693.0006 -96.6089 26.0250 -102.4981 46.0654 -1854.0137 -1810.1090 -314.9335 -79.2007 -15.9204 -69.5539 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 0 280.2216999999998 AuxInfo=1/0/N:20,11,12,19,17,10,13,16,15,14,18,8,9,7,4,5,6,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,18.1,19.1/rA:32SO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;;;s4;s10;s11;s2s4s12;s3s5s10;s6s8;s7s15;s6s7;s1s9s16;s8s9;s1;s10;s11;s11;s12;s12;s4;s5;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.341140 0.000000 6.921656 4.917030 0.000000 9.452584 2.361533 2.789593 0.000000 6.400177 5.902253 2.339651 3.719069 0.000000 5.037577 7.045713 2.809095 4.883351 1.391798 0.000000 3.350285 9.037054 4.293734 6.853874 3.622566 2.285965 0.000000 4.671083 7.346114 4.138311 5.714963 3.053600 2.483850 3.651595 0.000000 2.758633 9.530311 5.893055 7.924377 5.147121 4.081892 3.775858 2.452343 0.000000 8.612275 3.608828 2.471810 1.461946 2.456114 3.765616 5.893434 4.790040 7.097668 0.000000 8.933379 3.659724 3.650499 2.374820 3.021339 4.288603 6.557982 4.579989 7.018610 1.570372 0.000000 10.308937 2.512836 4.582335 2.357723 4.484747 5.752503 7.987191 5.907443 8.305528 2.453326 1.548800 0.000000 10.404944 1.256979 4.038145 1.392555 4.721633 5.924682 8.000580 6.330747 8.606325 2.404475 2.446488 1.543775 0.000000 7.166513 4.722542 1.254326 2.470583 1.406174 2.430089 4.425652 3.784566 5.883885 1.540416 2.619227 3.789972 3.626872 0.000000 4.097317 7.596578 3.597952 5.659710 2.485183 1.404496 2.339552 1.356533 2.701248 4.654974 4.854028 6.280801 6.535293 3.370866 0.000000 2.807022 8.807514 4.398384 6.802296 3.593412 2.238682 1.411359 2.493816 2.402548 5.853056 6.222587 7.644001 7.783951 4.436758 1.426597 0.000000 4.632841 8.029212 3.363752 5.762029 2.509011 1.411074 1.338150 3.592030 4.514142 4.732570 5.516236 6.939607 6.950840 3.325517 2.265592 2.178648 0.000000 1.803477 9.720011 5.541133 7.882472 4.844508 3.563563 2.602102 2.867778 1.365793 7.005854 7.199467 8.570168 8.753821 5.635268 2.409040 1.421518 3.586700 0.000000 4.031883 8.425599 5.263708 6.939969 4.386140 3.616955 4.112816 1.367179 1.369753 6.111044 5.838749 7.080867 7.491307 5.076184 2.252474 2.726707 4.455504 2.360461 0.000000 1.883138 12.196496 8.178493 10.530357 7.660654 6.387819 5.073609 5.314983 2.902075 9.751289 9.845122 11.144098 11.321956 8.392596 5.195974 4.197786 6.267044 2.825041 4.250177 0.000000 9.101412 4.180810 3.097233 2.132897 2.755026 4.098634 6.150912 5.491993 7.775262 1.113006 2.212675 2.984489 3.029125 2.152766 5.192982 6.307659 4.880555 7.560389 6.849717 10.362618 0.000000 9.094028 4.575367 4.351242 3.299493 3.133937 4.399307 6.676364 4.760856 7.203271 2.233296 1.103987 2.223752 3.378680 3.167211 5.010353 6.371201 5.610007 7.366810 6.028651 10.026128 2.419665 0.000000 8.234338 4.061889 3.571992 2.896117 2.940708 3.971069 6.182117 3.730896 6.140343 2.201502 1.104704 2.191117 2.961792 2.672859 4.231570 5.636618 5.309023 6.463273 4.905263 9.002007 3.070182 1.791346 0.000000 11.148562 2.941081 5.349100 2.970356 5.080847 6.422336 8.677904 6.763897 9.198673 2.997090 2.220071 1.105878 2.167918 4.477027 7.071039 8.427487 7.552027 9.417046 7.976135 12.043335 3.144725 2.454150 3.082220 0.000000 10.581573 2.775182 5.264626 3.209154 5.159324 6.322007 8.538104 6.047490 8.378686 3.384523 2.231093 1.101068 2.178565 4.538646 6.636514 8.029454 7.594787 8.810588 7.089623 11.243463 4.032748 2.831808 2.422980 1.781398 0.000000 9.428443 2.695422 2.556717 1.021636 4.076141 5.076263 6.815196 6.074954 8.112473 2.182065 3.332887 3.341998 2.129568 2.696374 5.879666 6.876661 5.765978 7.966625 7.247617 10.566218 2.725076 4.249467 3.725842 3.929649 4.119438 0.000000 6.885951 6.038470 3.246229 4.007529 1.023465 2.057136 4.264991 3.209990 5.436120 2.595398 2.703832 4.239805 4.800686 2.120920 2.915095 4.116284 3.209496 5.275150 4.550167 8.048131 2.752979 2.479909 2.703554 4.716405 4.877063 4.569651 0.000000 5.510778 8.085295 3.479985 5.744870 2.825117 2.185622 2.164372 4.581261 5.598227 4.747211 5.742218 7.102028 7.019716 3.462014 3.297978 3.240510 1.087398 4.627390 5.521419 7.229159 4.680085 5.805001 5.735136 7.604701 7.877659 5.674573 3.515591 0.000000 4.853842 8.550928 5.959679 7.320206 5.122309 4.546677 5.205372 2.098029 2.095645 6.573343 6.072639 7.179631 7.684562 5.719716 3.249792 3.819500 5.496685 3.327063 1.093333 4.700152 7.379432 6.269384 5.053357 8.091064 7.020607 7.698616 5.168500 6.546262 0.000000 2.479165 11.741793 7.940462 10.220102 7.655963 6.459311 5.361259 5.169970 2.789989 9.566230 9.634608 10.840124 10.947681 8.236321 5.206946 4.369208 6.472341 2.999244 4.032251 1.098393 10.272626 9.920180 8.733993 11.794846 10.873213 10.227285 8.091783 7.464245 4.356935 0.000000 2.480458 12.306464 8.468562 10.668130 7.679104 6.460896 5.374489 5.166478 2.783742 9.801328 9.742280 11.061417 11.387403 8.526107 5.211607 4.376122 6.483375 3.001330 4.025306 1.098381 10.396411 9.828556 8.881858 11.926164 11.113616 10.807362 7.930488 7.481498 4.346249 1.797484 0.000000 2.416653 13.201926 9.068174 11.504721 8.610591 7.297857 5.764222 6.385663 3.994421 10.735695 10.891323 12.199568 12.337481 9.339303 6.177660 5.068999 7.029595 3.772248 5.348440 1.100861 11.317952 11.069429 10.067885 13.095690 12.319816 11.493740 9.025869 7.926492 5.791452 1.814064 1.814393 0.000000 0.8694226 0.1230903 0.1160480 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9139 LenP2D= 29070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.96D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1301.75954539679 -1300.97709249104 0.782452905747 -1301.55071647236 -0.573623981323 -1302.05407315339 -0.503356681028 -1302.08570100336 -0.031627849970 -1302.13638946047 -0.050688457105 -1302.14029177708 -0.003902316615 -1302.14097677084 -0.000684993752 -1302.14124912398 -0.000272353145 -1302.14130764143 -0.000058517453 -1302.14131662793 -0.000008986493 -1302.14131910065 -0.000002472723 -1302.14143292564 -0.000113824990 -1302.14143330951 -0.000000383866 -1302.14143322693 0.000000082572 -1302.14143344868 -0.000000221743 -1302.14143346248 -0.000000013799 -1302.14143346311 -0.000000000637 -1302.14143346321 -0.000000000103 -1302.14143346324 -0.000000000022 -1302.14143346324 0.000000000000 -1302.14143346 21 1.297582847651e+03 -6.258853195752e+03 2.057300140258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.52492141e-01 -5.54774924e-02 2.14481484e+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 16 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.014785217 0.037411859 -0.015524046 -0.045598601 -0.023814859 -0.054244542 0.014671569 0.007303544 -0.069403485 0.015984266 -0.015039167 0.017649015 -0.009282735 -0.015502288 0.006937778 0.015522979 0.009111725 -0.012973638 0.006218101 0.004547687 -0.006284267 -0.011814650 0.009986277 0.001161406 -0.009426136 -0.016333971 0.007681286 -0.008523583 0.015250319 -0.003001034 0.002988354 -0.007368692 0.013158829 0.000297524 -0.011768536 0.005332986 0.032395506 0.032950711 0.037197109 -0.008943298 0.003543342 0.070546228 0.015339725 -0.002918461 -0.002250168 -0.025795737 0.003984080 0.007382704 -0.002933100 -0.021958433 0.013046506 -0.012578787 -0.002755136 0.004998278 0.009376577 -0.000280267 -0.003225874 0.012457814 -0.029426821 0.004306372 0.006913307 -0.006303104 -0.003960264 0.000258097 0.000678420 -0.000987729 -0.000198576 0.002659065 -0.000971199 -0.000195765 0.001994542 -0.002614730 -0.001768135 0.003166516 -0.001701050 -0.004257350 0.001406527 -0.004587231 -0.003230805 0.006220613 -0.004968168 -0.000817837 0.001750036 -0.000173223 -0.000031520 0.006151540 -0.001812640 -0.001753090 0.000195017 -0.001356842 -0.000663897 0.001032352 0.002010301 0.000604565 0.004125564 -0.001368670 0.070546228 0.016942733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1302.16103559688 -1302.16105694261 -0.000021345725 -1302.16105686739 0.000000075219 -1302.16105704905 -0.000000181657 -1302.16105710845 -0.000000059403 -1302.16105711362 -0.000000005166 -1302.16105711386 -0.000000000244 -1302.16105711391 -0.000000000049 -1302.16105711393 -0.000000000023 -1302.16105711 9 1.297129545607e+03 -6.228882956803e+03 2.042532762117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.111068 -18.782367 -18.739739 -14.124529 -14.105864 -14.036224 -14.032257 -14.027515 -14.023512 -10.046861 -10.009181 -10.003262 -9.997643 -9.997342 -9.987425 -9.985105 -9.966426 -9.940668 -9.927301 -9.924812 -7.712068 -5.735218 -5.729497 -5.722115 -1.023713 -0.984663 -0.953501 -0.930539 -0.908903 -0.876372 -0.848504 -0.800028 -0.751590 -0.734678 -0.718640 -0.698168 -0.645846 -0.625451 -0.614173 -0.598735 -0.582288 -0.574993 -0.551574 -0.531035 -0.503146 -0.495904 -0.487099 -0.471363 -0.439021 -0.436685 -0.424615 -0.420438 -0.412571 -0.399510 -0.398640 -0.391131 -0.385445 -0.382690 -0.368849 -0.365393 -0.362412 -0.349676 -0.347120 -0.329249 -0.311808 -0.305974 -0.291255 -0.280855 -0.267279 -0.262078 -0.250979 -0.248551 -0.227534 -0.221672 -0.213091 -0.207745 -0.094976 -0.072065 -0.064993 -0.034074 -0.027755 -0.008448 0.005409 0.023325 0.043151 0.061442 0.070784 0.078451 0.082680 0.087195 0.094998 0.102062 0.106280 0.109310 0.128764 0.132890 0.139678 0.152479 0.159809 0.160571 0.162103 0.171709 0.177168 0.186967 0.193566 0.199829 0.208452 0.212737 0.217688 0.231867 0.237615 0.241130 0.246046 0.249966 0.257346 0.260836 0.264964 0.272362 0.280076 0.292500 0.293751 0.297212 0.301929 0.309695 0.314106 0.327289 0.330149 0.332840 0.337642 0.348774 0.358173 0.366360 0.374700 0.376886 0.389690 0.401464 0.405747 0.414635 0.422833 0.432269 0.440923 0.450644 0.461589 0.472791 0.486525 0.494912 0.506771 0.519248 0.532855 0.542928 0.549435 0.555319 0.574919 0.582355 0.592361 0.596681 0.614541 0.633742 0.649654 0.658988 0.665350 0.672413 0.681304 0.694924 0.717856 0.735978 0.754754 0.771150 0.775861 0.786641 0.797005 0.815486 0.816953 0.821255 0.837771 0.839447 0.843172 0.868841 0.872457 0.908882 0.916067 0.920569 0.952750 0.955440 0.964137 0.993906 1.038628 1.045910 1.060320 1.063224 1.093026 1.096181 1.126435 1.141437 1.160603 1.167674 1.194316 1.205297 1.220251 1.315672 1.339745 1.357417 1.409028 1.453900 1.468545 1.493854 1.658253 1.670970 5.104183 5.123549 5.212362 7.436252 22.335488 22.369583 22.423710 22.432534 22.472478 22.534454 22.539999 22.564341 22.591587 22.626878 22.689686 31.392417 31.444684 31.471796 31.499786 31.512447 31.526775 41.512625 41.549660 191.692556 121.096039 29.117095 29.117568 22.045625 22.046211 22.045135 22.046164 22.046814 22.045739 15.956779 15.958432 15.952668 15.954972 15.955116 15.957918 15.956187 15.951800 15.957639 15.956242 15.956059 18.392781 17.452845 17.461790 17.472304 2.048742 2.371672 2.461076 1.924730 1.966722 2.030437 2.084780 2.154882 1.950284 1.592376 1.858600 1.709300 1.659565 1.844381 1.769409 1.720718 1.543447 1.551606 1.452694 1.818168 1.585330 1.656808 1.199497 1.786199 1.282190 1.467051 1.366063 1.557395 1.530541 1.344867 1.750242 1.093014 1.351376 1.806931 1.305060 1.338074 1.451306 1.554954 2.186191 1.414917 1.437149 1.912174 1.990604 1.977133 1.871014 1.492528 2.239228 2.032561 2.014589 1.970157 1.832277 2.353840 1.766984 2.125528 1.976749 1.975753 2.124284 1.973240 2.010520 2.335331 1.809436 1.715389 2.019438 1.502096 1.634316 1.548703 1.378394 1.624050 1.317284 1.453754 1.603492 1.565297 2.113035 1.745671 0.944524 1.348027 1.338065 1.457368 1.470311 1.646319 1.502670 1.808838 1.697070 1.824177 1.513582 1.322617 1.435741 1.689071 1.604017 1.850107 1.395706 1.479104 1.752223 1.283817 1.623555 1.773019 1.858088 1.728994 1.380201 1.489025 1.794179 1.859830 1.849912 1.786328 2.123905 2.256873 1.983420 2.283615 2.520136 2.414065 2.017491 2.353926 2.012559 2.234378 1.787610 2.148703 2.566838 2.227526 2.608895 2.486055 2.762340 2.521604 2.930701 2.572878 2.719961 2.270184 3.105610 2.365163 2.328250 2.488056 2.472755 2.327918 2.258717 2.512584 2.276678 2.083768 2.369804 2.107094 2.153266 2.135083 2.353601 2.307063 2.437687 2.581954 2.548772 2.647342 2.794197 2.572018 2.757355 2.673230 2.519450 2.730527 2.757799 2.713857 2.696497 2.929328 2.935447 2.898401 2.766428 2.889099 2.845159 2.822177 2.765592 2.789534 2.834793 2.534650 2.745629 2.800831 2.952418 2.726704 2.782682 2.730488 2.914503 2.696979 2.939289 3.327503 3.577457 3.878704 4.013054 4.000702 4.055850 3.658586 5.107518 5.140344 13.839143 13.880703 13.875575 29.776782 57.407913 57.409784 57.403227 57.401690 57.397696 57.407052 57.393549 57.404447 57.392402 57.374206 57.393157 80.095192 80.054106 80.074259 80.068938 80.067007 80.068315 105.844854 105.844944 495.266550 1.297129545607D+03 PT6364.700S 2018-04-17T15:47:05.000+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 S O O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.357728 -0.191326 -0.155859 -0.379570 -0.358924 -0.180453 -0.030878 -0.020287 0.003827 -0.204867 -0.467471 -0.515570 0.145073 0.208583 0.143244 0.118925 -0.169781 -0.372540 -0.367555 -0.864008 0.270022 0.243008 0.259223 0.259559 0.256574 0.333448 0.331164 0.281177 0.245902 0.284232 0.282089 0.255313 0.00000 -14.03622 -14.03226 -14.02751 -14.02351 -10.04686 -10.00918 -10.00326 -9.99764 -9.99734 -9.98743 -9.98511 -9.96643 -9.94067 -9.92730 -9.92481 -7.71207 -5.73522 -5.72950 -5.72212 -1.02371 -0.98466 -0.95350 -0.93054 -0.90890 -0.87637 -0.84850 -0.80003 -0.75159 -0.73468 -0.71864 -0.69817 -0.64585 -0.62545 -0.61417 -0.59873 -0.58229 -0.57499 -0.55157 -0.53103 -0.50315 -0.49590 -0.48710 -0.47136 -0.43902 -0.43669 -0.42461 -0.42044 -0.41257 -0.39951 -0.39864 -0.39113 -0.38545 -0.38269 -0.36885 -0.36539 -0.36241 -0.34968 -0.34712 -0.32925 -0.31181 -0.30597 -0.29126 -0.28085 -0.26728 -0.26208 -0.25098 -0.24855 -0.22753 -0.22167 -0.21309 -0.20775 -0.09498 -0.07206 -0.06499 -0.03407 -0.02775 -0.00845 0.00541 0.02333 0.04315 0.06144 0.07078 0.07845 0.08268 0.08720 0.09500 0.10206 0.10628 0.10931 0.12876 0.13289 0.13968 0.15248 0.15981 0.16057 0.16210 0.17171 0.17717 0.18697 0.19357 0.19983 0.20845 0.21274 0.21769 0.23187 0.23762 0.24113 0.24605 0.24997 0.25735 0.26084 0.26496 0.27236 0.28008 0.29250 0.29375 0.29721 0.30193 0.30969 0.31411 0.32729 0.33015 0.33284 0.33764 0.34877 0.35817 0.36636 0.37470 0.37689 0.38969 0.40146 0.40575 0.41463 0.42283 0.43227 0.44092 0.45064 0.46159 0.47279 0.48653 0.49491 0.50677 0.51925 0.53286 0.54293 0.54943 0.55532 0.57492 0.58236 0.59236 0.59668 0.61454 0.63374 0.64965 0.65899 0.66535 0.67241 0.68130 0.69492 0.71786 0.73598 0.75475 0.77115 0.77586 0.78664 0.79700 0.81549 0.81695 0.82125 0.83777 0.83945 0.84317 0.86884 0.87246 0.90888 0.91607 0.92057 0.95275 0.95544 0.96414 0.99391 1.03863 1.04591 1.06032 1.06322 1.09303 1.09618 1.12644 1.14144 1.16060 1.16767 1.19432 1.20530 1.22025 1.31567 1.33975 1.35742 1.40903 1.45390 1.46854 1.49385 1.65825 1.67097 5.10418 5.12355 5.21236 7.43625 22.33549 22.36958 22.42371 22.43253 22.47248 22.53445 22.54000 22.56434 22.59159 22.62688 22.68969 31.39242 31.44468 31.47180 31.49979 31.51245 31.52677 41.51263 41.54966 191.69256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11107 -18.78237 -18.73974 -14.12453 -14.10586 -14.03622 -14.03226 -14.02751 -14.02351 -10.04686 -10.00918 -10.00326 -9.99764 -9.99734 -9.98743 -9.98511 -9.96643 -9.94067 -9.92730 -9.92481 -7.71207 -5.73522 -5.72950 -5.72212 -1.02371 -0.98466 -0.95350 -0.93054 -0.90890 -0.87637 -0.84850 -0.80003 -0.75159 -0.73468 -0.71864 -0.69817 -0.64585 -0.62545 -0.61417 -0.59873 -0.58229 -0.57499 -0.55157 -0.53103 -0.50315 -0.49590 -0.48710 -0.47136 -0.43902 -0.43669 -0.42461 -0.42044 -0.41257 -0.39951 -0.39864 -0.39113 -0.38545 -0.38269 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74108 1.22729 0.97849 1.00697 1.09184 0.84380 1.78983 1.79635 1.80844 0.21207 0.21087 0.20946 0.59115 0.67741 0.82515 0.31712 0.51773 0.86708 1.13252 0.85918 0.97602 0.84754 1.05315 1.17429 1.14996 0.31612 0.39581 0.32914 1.13255 0.85913 0.97912 0.85428 1.28851 1.02335 1.05976 0.42130 0.36253 0.22680 1.15916 0.83116 0.82544 0.70809 1.06354 1.06254 0.98866 0.28906 0.26541 0.19250 1.15915 0.83115 0.82306 0.74182 0.85866 1.23002 1.00706 0.08680 0.45830 0.17036 1.15918 0.83104 0.82933 0.69218 0.89444 1.00233 1.18001 0.09728 0.08040 0.39151 1.15986 0.83021 0.89443 0.77009 1.01202 0.99523 0.88709 0.08052 0.12269 0.28163 1.15976 0.83031 0.88991 0.73096 1.09172 0.94334 0.89194 0.20002 -0.02533 0.29529 1.15972 0.83036 0.88146 0.74972 1.05941 1.00319 0.87503 0.12127 0.02866 0.28513 1.17431 0.81409 0.72863 0.60210 0.84579 0.92475 0.83802 0.06489 0.12210 0.05757 1.17429 0.81427 0.72433 0.64169 0.90092 0.85116 0.90957 0.15479 0.09480 0.18693 1.17425 0.81422 0.72641 0.64708 0.87388 0.93521 0.87517 0.10959 0.22992 0.12752 1.17460 0.81418 0.79297 0.23539 0.79180 0.79510 0.87915 0.11175 0.12237 0.12506 1.17459 0.81401 0.79849 0.23986 0.89209 0.73430 0.84031 0.08104 0.15314 0.03827 1.17428 0.81406 0.77056 0.23815 0.87595 0.87786 0.83856 0.09216 -0.04462 0.20965 1.17425 0.81398 0.75804 0.36715 0.91367 0.85805 0.85391 -0.11688 0.03756 0.20608 1.17445 0.81413 0.78548 0.43176 0.86479 0.88765 0.80189 0.11043 0.11686 0.19263 1.17442 0.81396 0.74944 0.68707 0.89299 0.88655 0.77716 0.06034 0.07867 0.23573 1.17446 0.81421 0.78375 0.47531 0.83040 0.96351 0.76100 0.20774 0.15535 0.20516 1.17428 0.81433 0.72886 0.81207 0.89172 0.83196 0.96770 0.20257 0.13941 0.25814 0.51148 0.22281 0.51432 0.27051 0.51055 0.22601 0.50821 0.24452 0.50880 0.23137 0.48178 0.16706 0.48831 0.17126 0.50872 0.21154 0.51442 0.23486 0.50492 0.21031 0.50509 0.21241 0.50569 0.24909 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 S O O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.287857 -0.233726 -0.207327 -0.385557 -0.366370 -0.157693 -0.033774 -0.007934 0.006067 -0.172250 -0.452750 -0.513247 0.157621 0.233883 0.153390 0.134186 -0.180074 -0.356327 -0.370910 -0.821036 0.265714 0.215169 0.263441 0.247272 0.259826 0.351163 0.340430 0.279738 0.250722 0.284772 0.282500 0.245224 0.00000 4.46431601e-01 1.94300423e-01 2.31357008e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1347 0.4939 5.8805 6.0093 -137.7230 -123.1566 -124.7495 -20.4443 -21.9950 0.2402 -9.1800 5.3864 3.7935 -20.4443 -21.9950 0.2402 153.7309 -29.1475 -12.1973 -62.0532 -4.1014 79.6228 -36.7108 -3.1072 1.5086 27.0390 -10543.4098 -1132.9299 -532.9715 -818.8548 -806.1756 -243.9172 8.4459 -116.3873 12.2507 -2031.7517 -1888.4216 -308.2568 -131.9000 -51.5230 -114.9255 0 -1302.1610571 6.395E-9 3.743E-5 -6.8250883,4.0046913,2.8203971,-15.1998608,-16.3527303,0.1785923 C01 [X(C11H12N6O2S1)] 0.4464316 0.1943004 2.3135701 @ 0.000079108 -0.000028145 -0.000025700 -0.000079951 -0.000022053 -0.000082622 0.000008000 0.000000043 -0.000045117 0.000013506 0.000008141 0.000065296 0.000022383 0.000008395 -0.000043395 -0.000033432 -0.000006352 0.000041135 0.000011432 0.000042836 0.000034989 0.000024955 -0.000024497 0.000018618 0.000054624 0.000000908 -0.000024280 -0.000039999 0.000034454 -0.000102495 -0.000000915 -0.000043617 0.000025314 -0.000023848 -0.000024827 -0.000008281 0.000144106 0.000047218 0.000064175 -0.000001269 -0.000002748 0.000111989 -0.000008013 0.000021673 -0.000011222 0.000032951 -0.000062360 -0.000031041 0.000003890 0.000001227 -0.000052344 -0.000102279 0.000018145 0.000078239 -0.000060519 0.000003678 -0.000022313 -0.000034293 0.000049612 0.000001445 -0.000006269 0.000002356 0.000007785 0.000004187 0.000003531 0.000001076 0.000003711 0.000001371 -0.000012791 0.000004613 0.000009450 0.000005806 -0.000002530 0.000008684 -0.000004373 -0.000022629 -0.000011654 -0.000008141 -0.000001856 -0.000019048 0.000011256 -0.000003038 -0.000004077 0.000008566 0.000003614 -0.000004913 0.000000882 0.000006681 0.000000237 0.000000911 0.000004555 -0.000003116 -0.000003869 -0.000001477 -0.000004553 0.000000505 280.2216999999998 AuxInfo=1/0/N:20,11,12,19,17,10,13,16,15,14,18,8,9,7,4,5,6,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,18.1,19.1/rA:32SO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;;;s4;s10;s11;s2s4s12;s3s5s10;s6s8;s7s15;s6s7;s1s9s16;s8s9;s1;s10;s11;s11;s12;s12;s4;s5;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000296397 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H12N6O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.2216999999998 0 1 AuxInfo=1/0/N:20,11,12,19,17,10,13,16,15,14,18,8,9,7,4,5,6,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,18.1,19.1/rA:32SO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;;;s4;s10;s11;s2s4s12;s3s5s10;s6s8;s7s15;s6s7;s1s9s16;s8s9;s1;s10;s11;s11;s12;s12;s4;s5;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21966.inp" -scrdir="/scratch/" chk=000296397-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 000296397 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 32 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000211 0.000066 0.022230 0.007642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.475499e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1587.0595633861 232 540 232 76 76 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 32 32 32 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 0 280.2216999999998 AuxInfo=1/0/N:20,11,12,19,17,10,13,16,15,14,18,8,9,7,4,5,6,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,18.1,19.1/rA:32SO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;;;s4;s10;s11;s2s4s12;s3s5s10;s6s8;s7s15;s6s7;s1s9s16;s8s9;s1;s10;s11;s11;s12;s12;s4;s5;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.341140 0.000000 6.921656 4.917030 0.000000 9.452584 2.361533 2.789593 0.000000 6.400176 5.902253 2.339651 3.719068 0.000000 5.037577 7.045713 2.809095 4.883350 1.391798 0.000000 3.350285 9.037055 4.293735 6.853874 3.622566 2.285965 0.000000 4.671083 7.346114 4.138311 5.714963 3.053599 2.483851 3.651596 0.000000 2.758632 9.530311 5.893055 7.924377 5.147120 4.081893 3.775858 2.452343 0.000000 8.612275 3.608828 2.471810 1.461946 2.456114 3.765616 5.893434 4.790040 7.097668 0.000000 8.933379 3.659725 3.650499 2.374820 3.021339 4.288603 6.557982 4.579989 7.018610 1.570372 0.000000 10.308937 2.512837 4.582335 2.357722 4.484747 5.752503 7.987190 5.907443 8.305528 2.453326 1.548800 0.000000 10.404943 1.256980 4.038144 1.392556 4.721633 5.924682 8.000580 6.330746 8.606325 2.404475 2.446488 1.543775 0.000000 7.166513 4.722542 1.254326 2.470582 1.406174 2.430090 4.425653 3.784566 5.883885 1.540416 2.619226 3.789971 3.626871 0.000000 4.097317 7.596577 3.597951 5.659709 2.485183 1.404496 2.339552 1.356533 2.701249 4.654973 4.854028 6.280801 6.535292 3.370865 0.000000 2.807022 8.807514 4.398384 6.802296 3.593411 2.238682 1.411359 2.493817 2.402548 5.853055 6.222587 7.644000 7.783951 4.436758 1.426597 0.000000 4.632841 8.029212 3.363752 5.762028 2.509011 1.411074 1.338151 3.592031 4.514143 4.732570 5.516235 6.939606 6.950839 3.325517 2.265593 2.178649 0.000000 1.803477 9.720011 5.541133 7.882472 4.844508 3.563563 2.602102 2.867779 1.365793 7.005854 7.199467 8.570168 8.753821 5.635269 2.409041 1.421518 3.586701 0.000000 4.031884 8.425598 5.263707 6.939968 4.386140 3.616955 4.112817 1.367179 1.369754 6.111043 5.838749 7.080866 7.491306 5.076185 2.252475 2.726707 4.455505 2.360461 0.000000 1.883137 12.196495 8.178493 10.530356 7.660653 6.387819 5.073609 5.314983 2.902074 9.751289 9.845122 11.144097 11.321955 8.392596 5.195974 4.197785 6.267044 2.825041 4.250177 0.000000 9.101412 4.180811 3.097233 2.132897 2.755026 4.098634 6.150912 5.491993 7.775262 1.113007 2.212675 2.984489 3.029125 2.152766 5.192982 6.307659 4.880554 7.560390 6.849717 10.362617 0.000000 9.094028 4.575367 4.351243 3.299493 3.133938 4.399307 6.676365 4.760856 7.203271 2.233296 1.103987 2.223752 3.378680 3.167211 5.010353 6.371202 5.610007 7.366810 6.028651 10.026128 2.419665 0.000000 8.234339 4.061890 3.571993 2.896117 2.940708 3.971069 6.182118 3.730896 6.140343 2.201502 1.104704 2.191117 2.961792 2.672859 4.231570 5.636618 5.309024 6.463273 4.905262 9.002007 3.070183 1.791346 0.000000 11.148562 2.941082 5.349100 2.970356 5.080847 6.422336 8.677904 6.763897 9.198673 2.997090 2.220071 1.105878 2.167918 4.477026 7.071038 8.427486 7.552027 9.417046 7.976135 12.043334 3.144725 2.454149 3.082220 0.000000 10.581573 2.775182 5.264625 3.209154 5.159324 6.322007 8.538104 6.047489 8.378686 3.384523 2.231093 1.101068 2.178564 4.538645 6.636513 8.029454 7.594787 8.810588 7.089622 11.243462 4.032748 2.831808 2.422979 1.781398 0.000000 9.428443 2.695421 2.556718 1.021636 4.076141 5.076264 6.815197 6.074955 8.112474 2.182066 3.332887 3.341998 2.129568 2.696375 5.879666 6.876661 5.765978 7.966625 7.247617 10.566217 2.725076 4.249467 3.725842 3.929649 4.119438 0.000000 6.885951 6.038470 3.246229 4.007528 1.023465 2.057135 4.264991 3.209990 5.436121 2.595398 2.703832 4.239805 4.800685 2.120919 2.915095 4.116285 3.209496 5.275151 4.550167 8.048131 2.752979 2.479909 2.703554 4.716404 4.877063 4.569651 0.000000 5.510778 8.085295 3.479985 5.744870 2.825116 2.185621 2.164372 4.581261 5.598227 4.747211 5.742218 7.102027 7.019716 3.462014 3.297978 3.240510 1.087397 4.627390 5.521419 7.229158 4.680084 5.805002 5.735136 7.604700 7.877659 5.674574 3.515591 0.000000 4.853842 8.550927 5.959679 7.320205 5.122309 4.546677 5.205372 2.098029 2.095645 6.573342 6.072638 7.179631 7.684562 5.719716 3.249792 3.819500 5.496685 3.327063 1.093333 4.700152 7.379432 6.269384 5.053357 8.091063 7.020606 7.698616 5.168500 6.546262 0.000000 2.479165 11.741793 7.940461 10.220102 7.655962 6.459311 5.361259 5.169970 2.789989 9.566230 9.634608 10.840123 10.947680 8.236321 5.206947 4.369208 6.472341 2.999244 4.032251 1.098393 10.272625 9.920180 8.733993 11.794845 10.873213 10.227285 8.091783 7.464245 4.356935 0.000000 2.480457 12.306464 8.468562 10.668130 7.679104 6.460896 5.374489 5.166478 2.783743 9.801328 9.742280 11.061417 11.387402 8.526108 5.211607 4.376122 6.483375 3.001330 4.025306 1.098381 10.396411 9.828557 8.881859 11.926164 11.113617 10.807363 7.930489 7.481498 4.346250 1.797484 0.000000 2.416653 13.201926 9.068173 11.504720 8.610590 7.297857 5.764221 6.385663 3.994420 10.735694 10.891322 12.199567 12.337480 9.339304 6.177660 5.068998 7.029596 3.772248 5.348440 1.100861 11.317952 11.069429 10.067885 13.095690 12.319816 11.493740 9.025869 7.926492 5.791452 1.814064 1.814392 0.000000 C11H12N6O2S 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 0 280.2216999999998 AuxInfo=1/0/N:20,11,12,19,17,10,13,16,15,14,18,8,9,7,4,5,6,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,18.1,19.1/rA:32SO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;;;s4;s10;s11;s2s4s12;s3s5s10;s6s8;s7s15;s6s7;s1s9s16;s8s9;s1;s10;s11;s11;s12;s12;s4;s5;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8694225 0.1230903 0.1160480 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= 11026 NPrTT= 56400 LenC2= 9139 LenP2D= 29070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.96D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1301.76428279466 -1300.83698282798 0.927299966683 -1301.50042770756 -0.663444879588 -1302.06768026381 -0.567252556247 -1302.04718102918 0.020499234636 -1302.11328139774 -0.066100368567 -1302.15849583446 -0.045214436720 -1302.16059664510 -0.002100810641 -1302.16072418225 -0.000127537146 -1302.16080410955 -0.000079927304 -1302.16080885940 -0.000004749845 -1302.16102772122 -0.000218861821 -1302.16102743690 0.000000284317 -1302.16102796464 -0.000000527737 -1302.16102807988 -0.000000115243 -1302.16102813337 -0.000000053485 -1302.16102813559 -0.000000002221 -1302.16102813568 -0.000000000090 -1302.16102813571 -0.000000000027 -1302.16102813569 0.000000000016 -1302.16102814 20 1.297129664924e+03 -6.228883076341e+03 2.042532819895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604180. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.20D-14 1.01D-09 XBig12= 5.33D+02 1.58D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.20D-14 1.01D-09 XBig12= 2.61D+02 3.12D+00. 96 vectors produced by pass 2 Test12= 1.20D-14 1.01D-09 XBig12= 1.23D+00 2.10D-01. 96 vectors produced by pass 3 Test12= 1.20D-14 1.01D-09 XBig12= 8.18D-04 2.28D-03. 86 vectors produced by pass 4 Test12= 1.20D-14 1.01D-09 XBig12= 2.11D-07 9.82D-05. 17 vectors produced by pass 5 Test12= 1.20D-14 1.01D-09 XBig12= 4.23D-11 7.44D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.01D-09 XBig12= 6.71D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 490 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.255 0.963 171.465 -14.666 2.666 118.712 459.298 -17.765 358.688 -40.898 7.942 229.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2231.200S 2018-04-17T15:56:31.000+02:00 -88.11107 -18.78235 -18.73974 -14.12453 -14.10585 -14.03622 -14.03227 -14.02751 -14.02351 -10.04684 -10.00918 -10.00327 -9.99764 -9.99734 -9.98742 -9.98511 -9.96643 -9.94067 -9.92730 -9.92481 -7.71207 -5.73522 -5.72950 -5.72212 -1.02371 -0.98466 -0.95350 -0.93054 -0.90890 -0.87636 -0.84851 -0.80003 -0.75159 -0.73468 -0.71864 -0.69817 -0.64585 -0.62545 -0.61418 -0.59874 -0.58229 -0.57499 -0.55157 -0.53104 -0.50315 -0.49590 -0.48710 -0.47136 -0.43902 -0.43669 -0.42461 -0.42044 -0.41257 -0.39951 -0.39864 -0.39113 -0.38544 -0.38268 -0.36885 -0.36539 -0.36241 -0.34967 -0.34712 -0.32925 -0.31181 -0.30598 -0.29125 -0.28086 -0.26728 -0.26208 -0.25097 -0.24855 -0.22753 -0.22168 -0.21310 -0.20774 -0.09498 -0.07206 -0.06500 -0.03408 -0.02775 -0.00845 0.00541 0.02333 0.04316 0.06145 0.07078 0.07845 0.08269 0.08720 0.09502 0.10207 0.10628 0.10931 0.12877 0.13289 0.13968 0.15248 0.15981 0.16064 0.16213 0.17172 0.17719 0.18698 0.19358 0.19983 0.20848 0.21275 0.21768 0.23187 0.23763 0.24115 0.24608 0.24997 0.25737 0.26084 0.26497 0.27237 0.28009 0.29248 0.29380 0.29721 0.30194 0.30971 0.31416 0.32731 0.33016 0.33285 0.33766 0.34878 0.35819 0.36636 0.37469 0.37689 0.38968 0.40147 0.40574 0.41465 0.42288 0.43228 0.44093 0.45065 0.46160 0.47279 0.48654 0.49490 0.50677 0.51928 0.53286 0.54292 0.54944 0.55531 0.57491 0.58235 0.59235 0.59667 0.61454 0.63374 0.64965 0.65898 0.66535 0.67240 0.68130 0.69491 0.71786 0.73595 0.75474 0.77116 0.77587 0.78664 0.79703 0.81550 0.81695 0.82125 0.83776 0.83946 0.84317 0.86885 0.87247 0.90889 0.91607 0.92057 0.95276 0.95544 0.96412 0.99391 1.03863 1.04592 1.06032 1.06323 1.09303 1.09617 1.12644 1.14144 1.16061 1.16767 1.19432 1.20530 1.22025 1.31571 1.33980 1.35743 1.40903 1.45392 1.46854 1.49387 1.65827 1.67098 5.10418 5.12355 5.21236 7.43625 22.33549 22.36959 22.42371 22.43253 22.47248 22.53446 22.54000 22.56434 22.59159 22.62688 22.68968 31.39242 31.44469 31.47180 31.49978 31.51244 31.52677 41.51264 41.54966 191.69255 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 S O O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.287806 -0.233736 -0.207509 -0.385448 -0.366518 -0.157744 -0.033779 -0.007945 0.006051 -0.172191 -0.452874 -0.513184 0.157525 0.234278 0.153348 0.134215 -0.180088 -0.356252 -0.370912 -0.821013 0.265684 0.215177 0.263461 0.247269 0.259829 0.351154 0.340447 0.279736 0.250726 0.284768 0.282493 0.245224 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N N N N N N C C C C C C C C C C C 0.287806 -0.233736 -0.207509 -0.034293 -0.026071 -0.157744 -0.033779 -0.007945 0.006051 0.093493 0.025764 -0.006085 0.157525 0.234278 0.153348 0.134215 0.099648 -0.356252 -0.120186 -0.008528 0.00000 -4.93860525e-01 5.37132430e-02 -2.31142552e+00 2.72254742e+02 9.62855297e-01 1.71465377e+02 -1.46664235e+01 2.66626650e+00 1.18712480e+02 -3.1069 -0.0017 -0.0015 -0.0007 1.1970 9.3231 18.9021 25.8558 31.9797 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5191 25.4925 31.9714 43.0751 71.6953 88.7031 105.0546 117.5045 127.1828 148.1568 172.0355 204.7224 234.1511 251.6375 261.1144 283.4841 332.8823 368.0780 403.4501 451.2105 494.5529 504.3988 532.1458 550.6578 558.3257 565.8331 596.7073 621.2295 635.1045 643.6523 651.9082 667.7416 683.1877 734.2305 789.4980 797.1099 817.8068 823.9568 829.2778 875.9390 902.2222 902.9322 923.5711 972.8800 980.0739 992.6306 1007.4508 1041.8659 1097.1351 1111.8451 1131.2243 1142.7753 1166.0057 1181.2381 1202.0049 1228.6763 1246.8843 1271.1176 1276.4605 1290.2174 1300.0353 1301.1910 1308.5633 1330.0948 1346.6958 1382.4528 1387.6456 1393.7795 1434.4777 1443.3377 1448.1999 1453.8051 1469.6037 1476.4674 1524.7767 1540.8790 1651.0522 1676.5170 2925.1468 3012.1483 3018.7421 3028.1415 3076.4868 3103.1453 3153.9135 3160.6962 3174.7829 3245.0117 3519.6341 3567.9277 7.1771 4.3917 6.2744 8.7939 4.3847 4.4382 1.4443 2.7692 5.2125 2.5973 4.2793 8.0227 5.6448 4.6952 5.1056 5.8268 6.9774 6.8298 11.2872 4.3265 1.5811 1.5370 4.4602 4.0577 4.8170 7.9767 2.0528 7.1636 4.8809 3.1957 7.1230 7.3721 4.6569 5.9590 4.9611 5.3889 3.4579 2.0317 3.0733 3.1735 5.3929 2.9674 1.4411 3.4412 1.1796 1.2964 2.2410 2.0973 5.3251 2.6191 2.5881 2.4696 2.3480 3.7984 1.2996 1.9768 2.3067 1.3929 5.4079 1.5459 1.4971 5.3252 4.1454 1.6417 1.1351 1.9761 2.4232 2.7158 1.0521 4.8823 1.0704 1.0844 1.4900 1.0994 9.6897 10.5507 8.8642 9.0717 1.0824 1.0590 1.0670 1.0281 1.1043 1.0997 1.1044 1.1056 1.0925 1.0999 1.0787 1.0787 0.0015 0.0017 0.0038 0.0096 0.0133 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