Gaussian 09 GINC-KIMIK2035 CBGUSER 000253361 EM64L-G09RevD.01 15-Feb-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 270.20039999999983 0 1 AuxInfo=1/0/N:14,19,17,18,15,16,10,13,11,12,9,7,6,8,4,5,2,3,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:30SO1O1O1O1NN2NC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s1s6;s1;s10;s7s8s9;s6s7;s6;s11;s11;s15;s16;s17s18;s10;s10;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12148.inp" -scrdir="/scratch/" chk=000253361.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 000253361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 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 1 1 1 1 4 5 6 6 6 7 7 8 9 10 10 10 11 11 13 14 14 14 15 15 16 16 17 17 18 18 19 2 3 9 10 8 8 9 13 14 12 13 12 12 11 20 21 15 16 22 23 24 25 17 26 18 27 19 28 19 29 30 1.4593 1.4375 1.7629 1.7488 1.2261 1.206 1.3846 1.4033 1.4641 1.3842 1.3582 1.4773 1.4096 1.4988 1.1247 1.1125 1.4026 1.4045 1.0829 1.1054 1.1248 1.1046 1.3981 1.0899 1.3963 1.0922 1.3979 1.0895 1.3993 1.0894 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 9 9 13 12 4 4 5 1 1 6 1 1 1 11 11 20 10 10 15 7 7 8 6 6 7 6 6 6 23 23 24 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 9 10 9 10 10 13 14 14 13 5 12 12 6 12 12 11 20 21 20 21 21 15 16 16 8 9 9 7 22 22 23 24 25 24 25 25 17 26 26 18 27 27 19 28 28 19 29 29 18 30 30 119.5937 105.1824 108.5173 106.4727 112.336 103.1983 107.829 128.2142 123.9561 105.3727 125.8638 115.1984 118.9372 126.3155 128.4792 105.0737 110.7893 111.6391 112.4929 109.8699 109.1208 102.6257 120.046 120.0057 119.9428 120.3567 111.1566 128.4792 110.5588 124.2634 125.1773 110.9001 112.1657 111.0767 106.5552 108.9147 107.0254 119.8291 120.343 119.8253 119.8276 120.2637 119.8954 120.2713 119.6881 120.0403 120.28 119.7365 119.9829 119.8478 120.094 120.0574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 2 3 3 3 9 9 9 13 13 14 14 9 9 14 14 9 9 9 13 13 13 13 13 12 12 4 4 5 5 1 1 6 6 1 1 20 20 21 21 10 10 16 16 10 10 15 15 11 11 26 26 11 11 27 27 15 15 28 28 16 16 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 14 14 12 12 13 13 12 12 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 12 6 12 6 12 11 20 21 11 20 21 11 20 21 1 12 1 12 7 22 7 22 23 24 25 23 24 25 8 9 6 22 7 9 7 9 7 8 7 8 15 16 15 16 15 16 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 30 -2.3797 -177.5741 125.4887 -49.7058 -116.0607 68.7449 69.1868 -168.0114 -53.2536 -65.2937 57.5081 172.2659 -179.5758 -56.774 57.9837 -177.0508 -0.9453 2.6364 178.742 0.6856 -179.5713 -179.0182 0.7249 -125.1426 -6.1356 113.5895 54.4985 173.5055 -66.7694 -179.5963 -0.5113 -0.1065 -179.8468 135.3563 -43.5536 -44.3854 136.7047 176.9117 -4.0969 0.9204 179.9118 113.7895 -67.0668 -10.0325 169.1112 -121.8272 57.3165 178.8504 -1.7341 -0.2939 179.1216 -178.8445 2.4828 0.3001 -178.3726 -0.012 179.7757 -179.4305 0.3572 -0.0005 -179.7359 178.6771 -1.0582 0.3111 179.9697 -179.4758 0.1828 -0.3049 -179.9636 179.4298 -0.2289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 8724 LenP2D= 27980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.88D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 65 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00143 0.00352 0.00510 0.00577 0.01123 0.01232 0.01555 0.01964 0.02066 0.02079 0.02096 0.02106 0.02109 0.02116 0.02120 0.02122 0.02222 0.02729 0.04161 0.05105 0.05228 0.06142 0.06773 0.07384 0.07926 0.08942 0.10229 0.10641 0.11402 0.13374 0.15042 0.15732 0.15938 0.15987 0.16003 0.16009 0.16036 0.16088 0.16518 0.17587 0.17686 0.19004 0.21362 0.21986 0.22015 0.22369 0.23576 0.24110 0.24607 0.25854 0.27078 0.28475 0.30730 0.31440 0.32067 0.32638 0.33180 0.33792 0.34182 0.34562 0.34839 0.34886 0.34937 0.35030 0.35741 0.37351 0.38564 0.39148 0.41803 0.42327 0.43376 0.45149 0.45819 0.46002 0.46675 0.48851 0.51092 0.54572 0.55548 0.73175 0.84191 0.93456 0.98830 RFO step: Lambda=-2.73745516D-08. 1 2 0.00063786 0.00000063 0.00000064 0.00000020 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 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 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 3.10605 3.07450 3.64413 3.96207 2.46527 2.41836 2.63948 2.64227 2.79810 2.61947 2.54138 2.73970 2.66453 2.77968 2.07217 2.07802 2.69299 2.69267 2.05495 2.07947 2.07652 2.08195 2.66202 2.06888 2.66136 2.07196 2.67526 2.06927 2.67628 2.06950 2.07070 2.07486 1.82550 1.83361 1.85692 1.97078 1.89118 1.85997 2.25656 2.16620 1.82129 2.17209 2.02541 2.08567 2.13579 2.30691 1.83021 1.88362 1.74867 1.69083 2.02508 2.03756 2.01013 2.09873 2.09925 2.08511 2.12094 1.94920 2.21305 1.96396 2.13473 2.18449 1.92835 1.92862 1.87744 1.87956 1.91985 1.93050 2.09406 2.08464 2.10440 2.09897 2.08652 2.09769 2.09764 2.09195 2.09356 2.09285 2.09535 2.09499 2.09751 2.09335 2.09230 -0.28716 3.03268 1.92319 -1.04016 -2.23615 1.08369 1.77946 -2.37817 -0.33279 -0.50786 1.61769 -2.62011 -2.56018 -0.43463 1.61075 -3.02002 -0.01480 0.08985 3.09508 0.00961 -3.12952 -3.10234 0.04172 -1.09793 0.98042 3.08941 2.00694 -2.19790 -0.08891 3.12893 -0.01011 0.00018 3.13922 2.97857 -0.16597 -0.16770 2.97094 3.00191 -0.13698 0.01588 -3.12301 1.50838 -1.61860 -0.43594 2.72026 -2.89522 0.26099 3.13381 -0.02084 -0.02227 3.10626 -3.13303 0.00657 0.02306 -3.12053 0.00882 -3.14147 -3.11956 0.01333 -0.01031 3.13520 3.13329 -0.00439 0.00410 3.13973 -3.12879 0.00684 -0.00336 -3.13900 3.13432 -0.00132 -0.00001 -0.00009 0.00007 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 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0.00002 0.00002 3.10604 3.07433 3.64460 3.96227 2.46529 2.41837 2.63949 2.64227 2.79816 2.61947 2.54139 2.73971 2.66453 2.77965 2.07216 2.07803 2.69299 2.69268 2.05495 2.07947 2.07655 2.08192 2.66202 2.06888 2.66136 2.07196 2.67526 2.06927 2.67628 2.06950 2.07070 2.07482 1.82553 1.83358 1.85695 1.97083 1.89113 1.85999 2.25655 2.16620 1.82130 2.17207 2.02543 2.08568 2.13589 2.30682 1.83020 1.88365 1.74857 1.69076 2.02516 2.03756 2.01013 2.09876 2.09922 2.08511 2.12091 1.94920 2.21307 1.96395 2.13474 2.18450 1.92830 1.92848 1.87745 1.87967 1.91992 1.93051 2.09406 2.08466 2.10439 2.09897 2.08652 2.09769 2.09764 2.09195 2.09356 2.09284 2.09535 2.09499 2.09751 2.09335 2.09231 -0.28730 3.03257 1.92304 -1.04028 -2.23625 1.08362 1.77924 -2.37833 -0.33299 -0.50804 1.61757 -2.62027 -2.56040 -0.43479 1.61055 -3.01998 -0.01479 0.08994 3.09514 0.00959 -3.12951 -3.10239 0.04168 -1.10007 0.97829 3.08721 2.00486 -2.19997 -0.09105 3.12893 -0.01012 0.00019 3.13921 2.97868 -0.16586 -0.16759 2.97105 3.00189 -0.13699 0.01587 -3.12301 1.50864 -1.61840 -0.43563 2.72052 -2.89502 0.26113 3.13377 -0.02083 -0.02226 3.10633 -3.13298 0.00661 0.02305 -3.12054 0.00882 -3.14146 -3.11962 0.01329 -0.01031 3.13519 3.13330 -0.00439 0.00409 3.13972 -3.12881 0.00682 -0.00335 -3.13898 3.13434 -0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000010 0.004132 0.000638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.272396e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 5 6 6 6 7 7 8 9 10 10 10 11 11 13 14 14 14 15 15 16 16 17 17 18 18 19 2 3 9 10 8 8 9 13 14 12 13 12 12 11 20 21 15 16 22 23 24 25 17 26 18 27 19 28 19 29 30 1.6437 1.627 1.9284 2.0966 1.3046 1.2797 1.3968 1.3982 1.4807 1.3862 1.3448 1.4498 1.41 1.4709 1.0965 1.0996 1.4251 1.4249 1.0874 1.1004 1.0988 1.1017 1.4087 1.0948 1.4083 1.0964 1.4157 1.095 1.4162 1.0951 1.0958 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 9 9 9 13 12 4 4 5 1 1 6 1 1 1 11 11 20 10 10 15 7 7 8 6 6 7 6 6 6 23 23 24 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 9 10 9 10 10 13 14 14 13 5 12 12 6 12 12 11 20 21 20 21 21 15 16 16 8 9 9 7 22 22 23 24 25 24 25 25 17 26 26 18 27 27 19 28 28 19 29 29 18 30 30 118.8808 104.5933 105.0581 106.3935 112.9173 108.3569 106.5685 129.2913 124.1144 104.3525 124.4516 116.0475 119.5003 122.3718 132.1761 104.8634 107.9235 100.1912 96.8773 116.0283 116.7433 115.1719 120.2486 120.2781 119.468 121.5208 111.6807 126.7983 112.5268 122.3109 125.1622 110.4862 110.502 107.5695 107.6909 109.9993 110.6095 119.9809 119.4414 120.5735 120.262 119.5491 120.1889 120.186 119.86 119.9521 119.9113 120.0545 120.0338 120.1787 119.9402 119.8802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 2 3 3 3 9 9 9 13 13 14 14 9 9 14 14 9 9 9 13 13 13 13 13 12 12 4 4 5 5 1 1 6 6 1 1 20 20 21 21 10 10 16 16 10 10 15 15 11 11 26 26 11 11 27 27 15 15 28 28 16 16 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 14 14 12 12 13 13 12 12 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 12 6 12 6 12 11 20 21 11 20 21 11 20 21 1 12 1 12 7 22 7 22 23 24 25 23 24 25 8 9 6 22 7 9 7 9 7 8 7 8 15 16 15 16 15 16 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 -16.4529 173.76 110.1905 -59.5965 -128.122 62.0909 101.9555 -136.2593 -19.0677 -29.0982 92.687 -150.1215 -146.6876 -24.9024 92.2891 -173.0344 -0.8478 5.1482 177.3348 0.5504 -179.3083 -177.7508 2.3905 -62.9066 56.1738 177.01 114.9893 -125.9303 -5.0941 179.2747 -0.5795 0.0103 179.8643 170.6595 -9.5097 -9.6084 170.2224 171.9965 -7.8483 0.9096 -178.9352 86.4238 -92.7391 -24.9776 155.8595 -165.8837 14.9534 179.5542 -1.1942 -1.2761 177.9756 -179.5091 0.3765 1.3214 -178.7929 0.5052 -179.9929 -178.7378 0.764 -0.5906 179.6335 179.5245 -0.2514 0.2351 179.8935 -179.2663 0.3921 -0.1928 -179.8514 179.5832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.20039999999983 AuxInfo=1/0/N:14,19,17,18,15,16,10,13,11,12,9,7,6,8,4,5,2,3,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:30SO1O1O1O1NN2NC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s1s6;s1;s10;s7s8s9;s6s7;s6;s11;s11;s15;s16;s17s18;s10;s10;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.459295 0.000000 1.437536 2.503603 0.000000 3.310763 4.720250 3.327909 0.000000 4.441089 5.771524 4.108981 2.165770 0.000000 2.813596 2.979971 3.724829 4.224091 4.470624 0.000000 4.020670 4.823150 4.481029 3.439063 2.891104 2.269876 0.000000 3.434261 4.780054 3.374368 1.226132 1.206021 3.667136 2.483006 0.000000 1.762901 2.566096 2.571291 2.991322 3.557902 1.384645 2.304678 2.600194 0.000000 1.748845 2.609413 2.652512 2.965556 4.798680 3.834923 4.663956 3.646595 2.752115 0.000000 2.676826 3.167208 3.188501 4.052959 5.949645 5.167479 6.126792 4.880699 4.113269 1.498767 0.000000 2.861369 3.929425 3.230887 2.286527 2.315386 2.217996 1.384201 1.477299 1.409634 3.462937 4.874743 0.000000 3.970214 4.358895 4.683978 4.398394 4.141335 1.403265 1.358169 3.589290 2.253045 4.812563 6.248622 2.181143 0.000000 3.345830 2.808102 4.383057 5.509867 5.897076 1.464105 3.668706 5.069534 2.563004 4.429653 5.542011 3.655968 2.531383 0.000000 3.702846 4.430754 3.776808 4.178359 6.118469 6.266712 6.878201 5.184216 5.065832 2.513697 1.402599 5.553722 7.222248 6.807099 0.000000 3.250457 3.089175 3.891548 5.349890 7.147158 5.608919 6.974689 6.060355 4.798210 2.514782 1.404460 5.814345 6.848214 5.618331 2.430283 0.000000 4.858796 5.356316 4.828493 5.534280 7.422809 7.516891 8.251676 6.540188 6.358906 3.796600 2.423361 6.920214 8.545158 7.919122 1.398070 2.799045 0.000000 4.523577 4.316352 4.917306 6.459842 8.286596 6.978660 8.330386 7.250276 6.147195 3.795962 2.423414 7.128740 8.231147 6.926780 2.799060 1.396290 2.420534 0.000000 5.198274 5.313743 5.320887 6.540819 8.410979 7.827544 8.898166 7.459735 6.822093 4.299039 2.800421 7.610200 8.992652 7.974581 2.424662 2.424431 1.397874 1.399266 0.000000 2.402894 3.569162 2.951440 2.029861 4.076181 4.160203 4.407834 2.952737 2.942303 1.124657 2.158003 3.168015 4.861856 5.044931 2.595604 3.434858 3.987872 4.575176 4.797582 0.000000 2.405146 2.868442 3.596624 3.502550 5.328368 3.738368 4.691994 4.125834 2.961834 1.112492 2.139221 3.713702 4.677752 4.194734 3.241370 2.790218 4.423975 4.104821 4.771174 1.746269 0.000000 4.955933 5.158860 5.698224 5.427079 5.021876 2.202896 2.170667 4.585560 3.291807 5.801389 7.227094 3.231879 1.082864 2.848705 8.250350 7.738101 9.561726 9.123594 9.953464 5.888491 5.561418 0.000000 4.132600 3.552621 4.944702 6.274094 6.343578 2.126058 4.054701 5.674497 3.303688 5.411362 6.486356 4.245558 2.829587 1.105370 7.726820 6.521886 8.814610 7.783002 8.843246 6.001418 5.266134 2.865311 0.000000 2.871544 1.926665 3.926945 5.614288 6.246218 2.156702 4.416633 5.344876 2.747768 4.023455 4.900760 4.072796 3.462691 1.124781 6.212415 4.781628 7.206571 6.020884 7.128910 4.830987 3.885325 3.929442 1.787597 0.000000 4.038252 3.438428 5.240429 5.996978 6.540135 2.127658 4.106779 5.650091 3.245039 4.774921 5.884249 4.237525 2.909902 1.104601 7.195006 5.882577 8.293090 7.187434 8.293247 5.394301 4.282523 3.002758 1.798216 1.792438 0.000000 3.914920 4.926436 3.822642 3.502994 5.433117 6.315455 6.557481 4.596847 5.020886 2.727251 2.167861 5.228521 7.098517 7.070048 1.089883 3.420478 2.158269 3.888884 3.410182 2.341390 3.512061 8.153191 7.977673 6.616632 7.491852 0.000000 3.111400 2.503090 4.013263 5.666753 7.330585 5.091639 6.732075 6.214159 4.523182 2.727999 2.170649 5.705899 6.400105 4.861870 3.421763 1.092241 3.891083 2.159369 3.412785 3.806344 2.739536 7.199501 5.744902 3.965562 5.054078 4.326119 0.000000 5.735608 6.352716 5.540124 5.968996 7.801323 8.394294 8.936910 7.024025 7.171172 4.668470 3.409505 7.588240 9.348717 8.891003 2.156482 3.888530 1.089498 3.408769 2.160067 4.661872 5.329318 10.388341 9.776880 8.213615 9.289867 2.479743 4.980521 0.000000 5.225456 4.738735 5.677903 7.443381 9.221295 7.522640 9.067025 8.172123 6.835559 4.668373 3.410071 7.925387 8.833996 7.268939 3.888422 2.155302 3.408046 1.089378 2.160609 5.540321 4.854471 9.662573 8.069731 6.289184 7.473108 4.978224 2.481089 4.309118 0.000000 6.242540 6.288092 6.292311 7.566933 9.418783 8.884519 9.979553 8.499934 7.892004 5.387378 3.888773 8.684430 10.067376 8.977824 3.410625 3.409867 2.159690 2.160553 1.088352 5.863908 5.836581 11.022958 9.822028 8.091163 9.288761 4.307695 4.309683 2.489009 2.488797 0.000000 0.6712792 0.2341020 0.1869220 -14.24468 -14.12127 -14.04278 -10.00871 -10.00222 -9.99659 -9.96111 -9.94627 -9.93265 -9.91517 -9.91331 -9.91250 -9.91235 -9.91200 -7.94731 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74090 1.22758 0.97481 1.00634 1.15153 0.40522 1.79849 1.80082 1.80091 0.20882 0.20697 0.20787 0.73132 0.76613 0.76101 0.48135 0.21526 0.35234 1.13249 0.85912 0.94790 1.03435 1.21866 0.96935 1.23571 0.47453 0.27033 0.47763 1.13254 0.85901 0.95893 1.03051 1.23227 1.12014 1.05800 0.45340 0.36632 0.32362 1.13258 0.85895 0.97884 0.91261 0.97130 1.34377 1.04043 0.20768 0.42792 0.32474 1.13264 0.85885 0.99030 0.90326 1.09862 1.21091 1.02896 0.27464 0.31274 0.29888 1.15926 0.83097 0.83852 0.70080 0.99107 0.99328 1.08458 0.07499 0.06893 0.37457 1.15986 0.83022 0.89561 0.76863 1.04098 0.97516 0.87880 0.18333 0.01808 0.28072 1.15948 0.83058 0.90052 0.55276 0.97980 1.02102 0.98810 0.08672 0.17932 0.22104 1.17416 0.81403 0.74441 0.45147 0.89754 0.84149 0.91505 -0.01289 0.02896 0.20071 1.17409 0.81395 0.70892 0.86516 0.90993 0.98329 0.86420 0.11147 0.29790 0.11748 1.17432 0.81397 0.75096 0.36417 0.86814 0.93595 0.80797 -0.18274 -0.19832 0.20678 1.17426 0.81410 0.76399 0.34446 0.86926 0.81777 0.89919 0.00798 0.01895 0.20027 1.17440 0.81426 0.78059 0.42817 0.84503 0.89255 0.83200 0.10494 0.10600 0.20224 1.17418 0.81442 0.72902 0.74578 0.99645 0.75038 0.96311 0.22178 0.07445 0.20474 1.17439 0.81401 0.75575 0.54534 0.93133 0.93027 0.75974 0.10530 0.16033 0.23096 1.17437 0.81401 0.75463 0.53943 0.92428 0.94336 0.75928 0.00122 0.17685 0.22289 1.17439 0.81412 0.75735 0.50612 0.91881 0.94347 0.75894 0.00273 0.10958 0.22973 1.17439 0.81411 0.75686 0.50921 0.92572 0.93705 0.75848 0.03479 0.07773 0.23719 1.17440 0.81414 0.75768 0.52109 0.94285 0.91899 0.75505 0.14916 -0.03157 0.23360 0.48429 0.16964 0.49494 0.22011 0.50842 0.21457 0.50731 0.24225 0.48320 0.17719 0.50823 0.24451 0.51740 0.23277 0.51353 0.21929 0.51817 0.24579 0.51854 0.24713 0.51877 0.24405 0.9463 -5.5664 3.2396 6.5096 -110.1537 -109.8769 -125.1175 22.1568 0.7070 -0.7741 4.8956 5.1725 -10.0681 22.1568 0.7070 -0.7741 70.7419 -3.6863 11.0743 -16.7278 -44.0218 -9.3068 -26.3032 11.2289 7.8501 -1.6515 -5056.0507 -1622.2086 -402.5131 72.8208 -99.8214 -10.7421 -75.5009 -41.2238 -72.7233 -1036.9153 -1040.1163 -353.6580 -18.9895 -14.7882 -70.1295 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 0 270.20039999999983 AuxInfo=1/0/N:14,19,17,18,15,16,10,13,11,12,9,7,6,8,4,5,2,3,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:30SO1O1O1O1NN2NC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s1s6;s1;s10;s7s8s9;s6s7;s6;s11;s11;s15;s16;s17s18;s10;s10;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643651 0.000000 1.626954 2.816333 0.000000 3.146233 4.728336 3.286512 0.000000 4.846774 6.293137 4.902296 2.286601 0.000000 2.924697 3.142106 3.863880 4.204370 4.554426 0.000000 4.206596 5.069948 4.773515 3.612626 2.812061 2.281329 0.000000 3.587561 5.045522 3.801332 1.304567 1.279742 3.640953 2.474805 0.000000 1.928391 2.831515 2.852477 2.873897 3.680638 1.396752 2.313805 2.557142 0.000000 2.096636 2.981288 3.114397 3.028432 5.155484 4.402543 5.211836 3.945428 3.265152 0.000000 2.908222 3.775830 3.266462 3.618337 5.899378 5.627159 6.383084 4.771756 4.422019 1.470942 0.000000 3.059088 4.212530 3.604797 2.337696 2.359424 2.224729 1.386165 1.449788 1.410008 3.950213 5.038796 0.000000 4.096259 4.527447 4.847906 4.479907 4.104992 1.398229 1.344841 3.547242 2.240489 5.381437 6.631058 2.157373 0.000000 3.403547 2.854336 4.398698 5.469022 6.023755 1.480693 3.690296 5.062229 2.600529 4.992779 6.159852 3.682345 2.543579 0.000000 3.636009 4.840075 3.461003 3.302622 5.521826 6.254467 6.598099 4.580853 4.918168 2.511260 1.425071 5.213847 7.083829 6.999508 0.000000 3.709903 4.052112 4.046622 5.025594 7.299286 6.502465 7.570342 6.141813 5.450054 2.511486 1.424902 6.265782 7.648247 6.757225 2.461506 0.000000 4.817936 5.887051 4.363306 4.557800 6.671350 7.550008 7.916985 5.831722 6.230644 3.800150 2.453876 6.533138 8.407798 8.220368 1.408679 2.830171 0.000000 4.875577 5.261921 4.841771 5.924370 8.200468 7.757212 8.742494 7.121479 6.658591 3.802185 2.456900 7.398648 8.888153 8.016752 2.835929 1.408334 2.454713 0.000000 5.338916 6.067856 4.978181 5.732145 7.928968 8.219240 8.895784 6.990408 6.993560 4.303600 2.832662 7.514264 9.226114 8.674728 2.448263 2.445049 1.415686 1.416226 0.000000 2.532164 3.680345 3.480361 2.244856 4.276238 4.279396 4.616488 3.142838 3.054431 1.096546 2.186700 3.362753 5.010750 5.147314 2.723270 3.439451 4.112219 4.617910 4.884939 0.000000 2.481378 2.736133 3.803256 3.950879 5.917784 4.441227 5.555990 4.696206 3.569613 1.099641 2.197411 4.443845 5.510335 4.777187 3.467943 2.710824 4.640944 4.109354 4.896991 1.854013 0.000000 5.062654 5.274932 5.814310 5.547495 4.965478 2.182428 2.162293 4.556721 3.278928 6.382903 7.661022 3.215467 1.087434 2.826969 8.159471 8.625233 9.481999 9.885372 10.271669 6.037499 6.416394 0.000000 3.339967 2.678281 4.012082 5.720832 6.399211 2.131629 4.274358 5.412772 2.963179 5.195795 6.166389 4.122574 3.230079 1.100407 6.962227 6.661088 8.072457 7.816203 8.456757 5.494836 5.067833 3.544034 0.000000 3.326783 2.424816 4.594025 5.643287 6.487536 2.130644 4.328564 5.425371 2.924387 4.595649 5.796362 4.136632 3.289212 1.098849 6.810713 6.251145 8.026678 7.560110 8.357795 4.870201 4.159718 3.625755 1.775743 0.000000 4.481729 3.925357 5.423816 6.289965 6.531343 2.095494 3.919860 5.712689 3.437648 6.011276 7.227267 4.272369 2.601515 1.101718 8.050839 7.836686 9.292746 9.109322 9.771451 6.082673 5.756127 2.430925 1.803868 1.809288 0.000000 3.647037 5.088532 3.418827 2.411861 4.530421 5.922034 5.912597 3.704039 4.532547 2.722836 2.182470 4.550263 6.567509 6.865159 1.094804 3.451067 2.179876 3.930530 3.443928 2.514041 3.794334 7.654671 6.899689 6.803676 7.861604 0.000000 3.785496 3.684991 4.422538 5.588360 7.802542 6.384275 7.707296 6.585752 5.511093 2.725718 2.184829 6.490777 7.611441 6.429941 3.453492 1.096434 3.926561 2.176815 3.440765 3.759137 2.475834 8.516402 6.362415 5.783654 7.477096 4.354206 0.000000 5.582057 6.781748 4.932930 4.834784 6.742724 8.185637 8.312121 6.075536 6.830812 4.681242 3.446372 6.952326 8.929237 8.963354 2.172422 3.925137 1.095013 3.445864 2.179718 4.818740 5.599917 10.011627 8.801885 8.861902 10.014812 2.510772 5.021507 0.000000 5.671264 5.801689 5.671337 6.982556 9.260607 8.522881 9.667844 8.155736 7.512954 4.683567 3.449835 8.349084 9.719327 8.631593 3.931042 2.174297 3.446464 1.095131 2.181180 5.570619 4.807035 10.681300 8.383917 8.103154 9.712761 5.025613 2.508149 4.349540 0.000000 6.369675 7.061480 5.878729 6.693814 8.833404 9.260482 9.914496 7.954006 8.036094 5.399361 3.928426 8.531986 10.264254 9.695564 3.439518 3.436801 2.180213 2.180053 1.095766 5.961986 5.974414 11.310823 9.423295 9.391283 10.795093 4.348377 4.345034 2.509302 2.510250 0.000000 0.6290773 0.2246153 0.1771286 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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 8631 LenP2D= 27462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.05D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1286.75389568969 -1286.11004270523 0.643852984459 -1287.16786679282 -1.057824087591 -1287.22650974691 -0.058642954084 -1287.31642663383 -0.089916886923 -1287.38806530976 -0.071638675925 -1287.42645921262 -0.038393902868 -1287.43167429950 -0.005215086880 -1287.43260091019 -0.000926610689 -1287.43266375920 -0.000062849007 -1287.43266860722 -0.000004848019 -1287.43254785100 0.000120756219 -1287.43254630399 0.000001547007 -1287.43254822611 -0.000001922119 -1287.43254823578 -0.000000009671 -1287.43254845024 -0.000000214455 -1287.43254845617 -0.000000005936 -1287.43254845652 -0.000000000342 -1287.43254845654 -0.000000000024 -1287.43254845653 0.000000000010 -1287.43254846 20 1.284594372319e+03 -6.277719756936e+03 2.078262619889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.72316722e-01 -2.18999467e+00 1.27455394e+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 16 8 8 8 8 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 -0.048434346 0.013462053 0.115029899 0.059862806 -0.164517128 -0.025912998 0.010222382 0.131447181 -0.152680740 0.078776121 0.029543174 0.041027032 -0.070879326 0.059063231 -0.042047415 -0.011486304 -0.008017057 0.003053146 -0.002569401 -0.002802283 -0.001820024 -0.008561636 -0.079604487 0.001624520 -0.049102471 0.013746691 0.019929665 0.030661716 0.040605903 0.074446030 -0.002572822 -0.000762532 -0.000628440 -0.009235251 -0.016433055 -0.000300893 0.014740787 0.017654699 -0.003334095 0.014214980 -0.022981054 -0.007804795 -0.003804373 0.005843087 0.000018158 -0.001015418 -0.009594350 0.000568400 0.004217004 0.010741412 0.000284949 0.006199577 -0.008559184 -0.001636589 0.009483804 0.000647546 -0.001736465 0.000706547 -0.013717996 -0.014631640 -0.005451082 -0.007685237 -0.012688177 -0.000746492 -0.003026305 0.000143977 -0.002529486 0.002958465 0.002150025 -0.014917576 0.007380971 0.006176024 -0.002625541 0.002126930 0.000804584 -0.003166364 0.002639840 0.000464196 -0.001049426 -0.001166635 0.000786269 0.001714004 0.003691346 0.000035956 0.002483413 -0.003327067 -0.000567461 0.004864174 0.000641840 -0.000753098 0.164517128 0.037689710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1287.53643372610 -1287.53644710367 -0.000013377574 -1287.53644625608 0.000000847593 -1287.53644716369 -0.000000907607 -1287.53644717223 -0.000000008547 -1287.53644719461 -0.000000022376 -1287.53644719764 -0.000000003029 -1287.53644719794 -0.000000000301 -1287.53644719797 -0.000000000027 -1287.53644719795 0.000000000015 -1287.53644720 10 1.282545910583e+03 -6.165114788434e+03 2.024099033950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74111 1.22725 0.97929 1.00410 1.14457 0.65076 1.79469 1.79646 1.79817 0.21077 0.20857 0.20916 0.65602 0.69831 0.71142 0.53068 0.31858 0.43090 1.13284 0.85896 0.97423 1.01741 1.22561 0.81345 1.22807 0.51298 0.28073 0.51784 1.13290 0.85887 0.98316 1.02116 1.20298 1.12180 0.92327 0.48547 0.43877 0.33499 1.13272 0.85886 0.98233 0.94956 0.86767 1.36297 1.06562 0.16826 0.46707 0.39066 1.13279 0.85876 0.99733 0.93151 1.18115 1.06614 1.02885 0.32820 0.27670 0.35337 1.15929 0.83097 0.84056 0.69593 0.97739 0.99945 1.08357 0.05300 0.08907 0.38920 1.15987 0.83018 0.89977 0.76005 1.00593 1.01583 0.87318 0.11961 0.07713 0.27724 1.15963 0.83052 0.89477 0.62609 0.95467 0.99233 0.97470 0.04458 0.14465 0.30177 1.17443 0.81404 0.74561 0.55135 0.82762 0.84428 0.86478 -0.06250 0.05920 0.20793 1.17449 0.81387 0.73873 0.83362 0.87984 0.96121 0.74515 0.14858 0.29066 0.17321 1.17435 0.81405 0.75589 0.36762 0.87950 0.90984 0.81575 -0.15710 -0.24023 0.14815 1.17426 0.81414 0.76512 0.33853 0.85778 0.83026 0.90701 -0.04536 0.00442 0.21280 1.17439 0.81426 0.78274 0.41051 0.87723 0.86752 0.83034 0.09990 0.12555 0.20581 1.17424 0.81440 0.74041 0.70834 0.98349 0.72962 0.98156 0.15710 0.06402 0.22263 1.17442 0.81399 0.75908 0.57337 0.94020 0.90564 0.75192 0.12345 0.10551 0.19119 1.17442 0.81404 0.75715 0.55454 0.90798 0.92359 0.76807 0.04958 0.18991 0.23149 1.17441 0.81413 0.75687 0.52634 0.90262 0.92903 0.77472 -0.02955 0.14762 0.22172 1.17441 0.81416 0.75685 0.52138 0.92339 0.90982 0.77356 0.10159 0.03928 0.20082 1.17445 0.81414 0.76033 0.53782 0.92854 0.90223 0.75894 0.12008 0.00556 0.21631 0.50296 0.19381 0.50669 0.20461 0.50846 0.21535 0.50534 0.21695 0.50390 0.21430 0.51089 0.27336 0.51140 0.20558 0.51425 0.24225 0.51460 0.24927 0.51501 0.25086 0.51501 0.24935 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O 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 0.889193 -0.562106 -0.503370 -0.245724 -0.154796 -0.118429 -0.018785 0.076284 -0.026739 -0.759352 0.532181 0.141040 -0.188253 -0.575822 -0.338783 -0.370778 -0.217909 -0.215273 -0.218399 0.303237 0.288705 0.276191 0.277712 0.281796 0.215755 0.283023 0.243501 0.236130 0.234133 0.235637 0.00000 2.82509758e-01 -1.82110912e+00 9.89335891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7181 -4.6288 2.5146 5.3165 -97.8427 -117.3375 -121.8989 25.1910 3.9348 -4.8088 14.5170 -4.9778 -9.5392 25.1910 3.9348 -4.8088 37.2295 43.3006 -9.1752 -24.8670 -53.9971 -31.6709 -32.3414 20.3551 -12.4680 -16.0513 -4980.9294 -1892.8663 -410.2542 29.3970 -121.3235 -85.3958 -111.0156 -65.0100 -85.9618 -1097.8901 -1071.6161 -371.3823 -79.3496 -4.3886 -116.2699 0 -1287.5364472 5.017E-9 1.972E-5 10.7930446,-3.7008712,-7.0921734,18.7289052,2.9254285,-3.5752098 C01 [X(C11H11N3O4S1)] 0.2825098 -1.8211091 0.9893359 @ 0.000078477 0.000023148 -0.000105663 0.000000772 0.000011726 -0.000002832 -0.000021984 -0.000042720 0.000078467 0.000012110 0.000000313 0.000005291 -0.000006474 0.000006030 0.000003560 -0.000017581 0.000011697 -0.000004058 0.000005062 0.000009273 0.000003961 -0.000006571 -0.000008343 0.000008301 -0.000060731 0.000007763 0.000020044 0.000024505 0.000018036 0.000005556 -0.000005589 0.000004522 0.000000038 -0.000003443 -0.000010142 -0.000004717 0.000002669 -0.000008866 -0.000005790 -0.000007794 -0.000029726 -0.000021930 -0.000000623 -0.000004016 0.000002343 -0.000000127 -0.000002507 0.000000139 0.000001054 0.000000135 0.000003472 0.000001784 0.000003654 -0.000000204 -0.000000027 0.000000630 0.000003254 -0.000008177 -0.000010108 -0.000002015 -0.000002365 -0.000004902 0.000002027 0.000001262 -0.000000585 -0.000001100 0.000000935 0.000007059 -0.000002929 0.000004754 -0.000000635 0.000004700 0.000009656 0.000009556 0.000002678 0.000001749 0.000001834 0.000004790 0.000000025 0.000000246 -0.000002886 -0.000001480 0.000002100 0.000004730 -0.000000253 0.000001948 -0.000000765 -0.000001597 0.000002881 0.000001538 270.20039999999983 AuxInfo=1/0/N:14,19,17,18,15,16,10,13,11,12,9,7,6,8,4,5,2,3,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:30SO1O1O1O1NN2NC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s1s6;s1;s10;s7s8s9;s6s7;s6;s11;s11;s15;s16;s17s18;s10;s10;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000253361 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H11N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.20039999999983 0 1 AuxInfo=1/0/N:14,19,17,18,15,16,10,13,11,12,9,7,6,8,4,5,2,3,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:30SO1O1O1O1NN2NC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s1s6;s1;s10;s7s8s9;s6s7;s6;s11;s11;s15;s16;s17s18;s10;s10;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9328.inp" -scrdir="/scratch/" chk=000253361-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 000253361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 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| 0.000173 0.000051 0.132341 0.030783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.825353e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.9333103183 220 512 220 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.20039999999983 AuxInfo=1/0/N:14,19,17,18,15,16,10,13,11,12,9,7,6,8,4,5,2,3,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:30SO1O1O1O1NN2NC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s1s6;s1;s10;s7s8s9;s6s7;s6;s11;s11;s15;s16;s17s18;s10;s10;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643651 0.000000 1.626955 2.816334 0.000000 3.146233 4.728337 3.286512 0.000000 4.846774 6.293138 4.902296 2.286602 0.000000 2.924696 3.142106 3.863880 4.204370 4.554426 0.000000 4.206596 5.069949 4.773516 3.612626 2.812061 2.281329 0.000000 3.587560 5.045522 3.801332 1.304566 1.279743 3.640953 2.474805 0.000000 1.928391 2.831515 2.852478 2.873898 3.680638 1.396752 2.313805 2.557142 0.000000 2.096636 2.981288 3.114398 3.028432 5.155484 4.402544 5.211837 3.945427 3.265153 0.000000 2.908222 3.775829 3.266462 3.618337 5.899378 5.627159 6.383084 4.771755 4.422019 1.470941 0.000000 3.059087 4.212531 3.604797 2.337695 2.359424 2.224730 1.386166 1.449788 1.410008 3.950213 5.038795 0.000000 4.096259 4.527447 4.847907 4.479908 4.104992 1.398229 1.344842 3.547242 2.240488 5.381437 6.631057 2.157374 0.000000 3.403546 2.854336 4.398698 5.469022 6.023756 1.480693 3.690296 5.062229 2.600528 4.992780 6.159851 3.682345 2.543579 0.000000 3.636009 4.840075 3.461003 3.302622 5.521826 6.254467 6.598099 4.580853 4.918168 2.511260 1.425071 5.213846 7.083829 6.999507 0.000000 3.709903 4.052111 4.046622 5.025594 7.299287 6.502465 7.570343 6.141812 5.450054 2.511486 1.424902 6.265782 7.648247 6.757224 2.461507 0.000000 4.817936 5.887051 4.363307 4.557801 6.671350 7.550008 7.916986 5.831722 6.230645 3.800150 2.453877 6.533138 8.407798 8.220368 1.408679 2.830172 0.000000 4.875578 5.261921 4.841771 5.924370 8.200469 7.757212 8.742494 7.121478 6.658591 3.802185 2.456900 7.398648 8.888153 8.016752 2.835929 1.408333 2.454713 0.000000 5.338916 6.067856 4.978182 5.732145 7.928968 8.219240 8.895784 6.990408 6.993561 4.303600 2.832663 7.514264 9.226114 8.674728 2.448264 2.445050 1.415686 1.416227 0.000000 2.532164 3.680344 3.480361 2.244856 4.276239 4.279396 4.616489 3.142838 3.054432 1.096545 2.186699 3.362752 5.010750 5.147314 2.723269 3.439451 4.112219 4.617909 4.884939 0.000000 2.481378 2.736133 3.803256 3.950879 5.917785 4.441227 5.555991 4.696206 3.569613 1.099640 2.197411 4.443845 5.510335 4.777187 3.467943 2.710824 4.640944 4.109353 4.896991 1.854013 0.000000 5.062654 5.274932 5.814311 5.547495 4.965479 2.182429 2.162294 4.556722 3.278928 6.382903 7.661022 3.215468 1.087434 2.826970 8.159471 8.625234 9.482000 9.885373 10.271669 6.037499 6.416394 0.000000 3.339966 2.678281 4.012082 5.720832 6.399211 2.131628 4.274358 5.412771 2.963178 5.195795 6.166388 4.122574 3.230079 1.100407 6.962226 6.661088 8.072457 7.816202 8.456756 5.494836 5.067833 3.544034 0.000000 3.326783 2.424816 4.594025 5.643287 6.487537 2.130644 4.328564 5.425371 2.924387 4.595649 5.796361 4.136632 3.289212 1.098849 6.810713 6.251144 8.026679 7.560110 8.357795 4.870201 4.159719 3.625755 1.775743 0.000000 4.481728 3.925356 5.423816 6.289964 6.531343 2.095494 3.919860 5.712688 3.437647 6.011276 7.227267 4.272369 2.601515 1.101718 8.050838 7.836686 9.292746 9.109322 9.771451 6.082673 5.756127 2.430925 1.803868 1.809288 0.000000 3.647038 5.088532 3.418828 2.411861 4.530422 5.922035 5.912597 3.704039 4.532549 2.722837 2.182470 4.550263 6.567510 6.865159 1.094804 3.451067 2.179876 3.930530 3.443928 2.514041 3.794334 7.654672 6.899689 6.803677 7.861604 0.000000 3.785496 3.684991 4.422539 5.588360 7.802542 6.384275 7.707296 6.585751 5.511093 2.725718 2.184829 6.490777 7.611441 6.429941 3.453492 1.096434 3.926562 2.176815 3.440766 3.759136 2.475833 8.516403 6.362415 5.783653 7.477096 4.354206 0.000000 5.582057 6.781748 4.932930 4.834784 6.742724 8.185637 8.312121 6.075536 6.830813 4.681242 3.446373 6.952326 8.929238 8.963354 2.172422 3.925138 1.095013 3.445864 2.179718 4.818740 5.599917 10.011628 8.801885 8.861902 10.014812 2.510772 5.021508 0.000000 5.671265 5.801690 5.671337 6.982556 9.260608 8.522882 9.667845 8.155736 7.512955 4.683567 3.449835 8.349084 9.719327 8.631593 3.931043 2.174297 3.446464 1.095131 2.181180 5.570619 4.807034 10.681301 8.383917 8.103154 9.712761 5.025613 2.508149 4.349540 0.000000 6.369675 7.061480 5.878729 6.693815 8.833404 9.260482 9.914496 7.954006 8.036094 5.399361 3.928427 8.531986 10.264254 9.695563 3.439519 3.436801 2.180213 2.180053 1.095766 5.961986 5.974413 11.310823 9.423295 9.391283 10.795093 4.348376 4.345035 2.509302 2.510250 0.000000 C11H11N3O4S 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 0 270.20039999999983 AuxInfo=1/0/N:14,19,17,18,15,16,10,13,11,12,9,7,6,8,4,5,2,3,1/E:(3,4)(5,6)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:30SO1O1O1O1NN2NC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s1s6;s1;s10;s7s8s9;s6s7;s6;s11;s11;s15;s16;s17s18;s10;s10;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6290772 0.2246153 0.1771286 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= 9870 NPrTT= 50517 LenC2= 8631 LenP2D= 27462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.05D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1286.75335808067 -1284.83616659573 1.917191484942 -1283.74815598749 1.088010608247 -1284.72809538687 -0.979939399380 -1287.26931074015 -2.541215353282 -1286.64392784687 0.625382893280 -1287.44111957262 -0.797191725754 -1287.51670223480 -0.075582662180 -1287.52942390868 -0.012721673878 -1287.53580948117 -0.006385572494 -1287.53634994136 -0.000540460187 -1287.53638332078 -0.000033379422 -1287.53641257078 -0.000029250001 -1287.53640630719 0.000006263598 -1287.53639959339 0.000006713796 -1287.53640680151 -0.000007208119 -1287.53640681587 -0.000000014360 -1287.53640700117 -0.000000185300 -1287.53640707474 -0.000000073566 -1287.53640709005 -0.000000015317 -1287.53640709061 -0.000000000553 -1287.53640709069 -0.000000000089 -1287.53640709067 0.000000000022 -1287.53640709 23 1.282546039353e+03 -6.165114951181e+03 2.024099194419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906127. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 8.39D+02 1.93D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 6.55D+02 9.20D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 2.09D+00 1.54D-01. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 2.90D-03 4.69D-03. 80 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 7.89D-07 6.49D-05. 18 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 5.81D-11 7.54D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 5.17D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.38D-14 Solved reduced A of dimension 461 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.045 -5.133 196.834 -8.084 10.761 103.807 571.181 4.306 495.529 -24.004 45.551 239.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2097S 2018-02-15T06:17:57.000+01:00 -88.29398 -18.81375 -18.80913 -18.77338 -18.76781 -14.22610 -14.12001 -14.04314 -10.01189 -10.00977 -10.00308 -9.96655 -9.96473 -9.94051 -9.92805 -9.92702 -9.92374 -9.92275 -9.92129 -7.88559 -5.90540 -5.90482 -5.90139 -1.12293 -0.99911 -0.97008 -0.96529 -0.88170 -0.87181 -0.80008 -0.76869 -0.73615 -0.72063 -0.69277 -0.67549 -0.65846 -0.62464 -0.57276 -0.56524 -0.55631 -0.54148 -0.51450 -0.48830 -0.47914 -0.47623 -0.46687 -0.45795 -0.45096 -0.44469 -0.43565 -0.42718 -0.41668 -0.40736 -0.39760 -0.39145 -0.38952 -0.38755 -0.37895 -0.34125 -0.32595 -0.31507 -0.29399 -0.27962 -0.27615 -0.27072 -0.26956 -0.26455 -0.25224 -0.25098 -0.24742 -0.24185 -0.23934 -0.22789 -0.14850 -0.12162 -0.07788 -0.05561 -0.05207 -0.04524 -0.02682 -0.02062 0.02470 0.04212 0.06547 0.07211 0.07520 0.08777 0.09189 0.09590 0.10780 0.11808 0.12377 0.12747 0.13649 0.14154 0.14407 0.15102 0.16917 0.17874 0.19077 0.19506 0.20820 0.21377 0.21917 0.22958 0.23993 0.24446 0.25491 0.26618 0.27228 0.27541 0.27844 0.28294 0.29659 0.30779 0.31720 0.31820 0.32278 0.32956 0.34418 0.34622 0.34757 0.35810 0.36473 0.36935 0.37834 0.38093 0.38761 0.40127 0.40710 0.41116 0.41880 0.44037 0.45911 0.47272 0.47536 0.47999 0.49182 0.50882 0.51373 0.53859 0.54715 0.55647 0.57494 0.58475 0.59349 0.59918 0.60681 0.61922 0.64457 0.65129 0.67711 0.67915 0.68448 0.68744 0.70531 0.71626 0.73796 0.74294 0.75654 0.77637 0.78183 0.80301 0.81297 0.82728 0.84289 0.85714 0.87870 0.89802 0.90470 0.91094 0.92686 0.93216 0.96303 0.98510 0.99237 1.03443 1.04451 1.05247 1.06743 1.08060 1.11031 1.11544 1.15578 1.17398 1.18646 1.26726 1.29347 1.32973 1.34199 1.38853 1.40781 1.45849 1.48743 1.52075 1.58576 1.76756 5.09292 5.11669 5.16443 7.38218 22.27946 22.32662 22.41994 22.50689 22.50910 22.53583 22.58700 22.61957 22.64643 22.66404 22.75813 31.31480 31.40331 31.50377 41.40455 41.43789 41.44879 41.54799 191.62531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O 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 0.889410 -0.562197 -0.503394 -0.245732 -0.154799 -0.118536 -0.018736 0.076398 -0.026869 -0.759185 0.532247 0.140944 -0.188246 -0.575736 -0.338969 -0.370716 -0.217938 -0.215292 -0.218391 0.303172 0.288645 0.276200 0.277696 0.281801 0.215732 0.283108 0.243517 0.236125 0.234133 0.235608 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 S O O O O N N N C C C C C C C C C C C 0.889410 -0.562197 -0.503394 -0.245732 -0.154799 -0.118536 -0.018736 0.076398 -0.026869 -0.167368 0.532247 0.140944 0.087955 0.199493 -0.055861 -0.127198 0.018187 0.018841 0.017217 0.00000 -1.41147864e-02 -1.71912154e+00 -1.19138986e+00 2.96044682e+02 -5.13315147e+00 1.96834216e+02 -8.08419047e+00 1.07614152e+01 1.03807023e+02 -11.0423 -8.2161 -0.0005 0.0009 0.0010 3.3552 22.6054 27.3139 40.5606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4828 27.2884 40.5377 48.3645 78.0856 82.8992 106.4727 120.2633 133.8286 160.0807 170.6487 187.2286 213.2839 242.7549 267.8224 287.1034 320.6498 358.5366 370.9206 388.3049 400.6442 411.5755 469.7580 504.7968 545.9720 568.5785 613.9081 617.8929 633.1805 679.9732 694.2823 725.5436 758.6852 775.4392 793.2884 808.3286 817.4899 853.6672 875.5380 929.5008 943.1144 950.8179 987.8716 988.1907 1006.6526 1025.3588 1039.5648 1064.9654 1065.9298 1114.8910 1122.9464 1172.7809 1177.2223 1183.2019 1196.3350 1222.3980 1247.7186 1286.6027 1292.1491 1334.6019 1340.6401 1375.4910 1392.4967 1418.7012 1431.8895 1437.6573 1445.0341 1450.7657 1468.8755 1480.6369 1484.1009 1583.7570 1609.1173 3025.6731 3074.5201 3128.8400 3129.4643 3137.4195 3141.3788 3150.4469 3161.5303 3172.7855 3179.7299 3242.9764 7.8246 5.3047 8.3977 4.3295 4.9142 4.2347 1.5705 3.4876 8.0371 7.3763 6.6381 6.7253 9.9906 6.9270 5.9093 5.8966 5.8160 2.2703 4.3781 9.1170 2.8990 7.5960 10.6859 4.2955 7.1172 4.6177 6.2915 8.9240 3.9068 7.1293 1.6997 12.8127 12.2274 2.0364 9.5307 1.4486 4.2719 1.2621 1.9488 3.9374 1.4607 8.0128 1.4416 5.2423 1.3445 2.1904 3.0607 1.5329 2.2630 1.2158 1.3327 1.6740 1.0643 1.7825 1.1193 2.3056 2.7197 7.2233 3.7063 1.2751 7.4004 12.1056 8.7149 2.4694 5.7249 1.2206 2.2410 1.0402 1.3432 1.2302 2.3203 5.7416 5.8520 1.0333 1.0566 1.1032 1.0864 1.0888 1.1025 1.0923 1.0968 1.1014 1.1135 1.0995 0.0023 0.0023 0.0081 0.0060 0.0177 0.0171 0.0105 0.0297 0.0848 0.1114 0.1139 0.1389 0.2678 0.2405 0.2497 0.2864 0.3523 0.1719 0.3549 0.8099 0.2742 0.7581 1.3893 0.6449 1.2500 0.8795 1.3971 2.0074 0.9228 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