Gaussian 09 GINC-KIMIK2030 CBGUSER 000183317 EM64L-G09RevD.01 15-Oct-2017 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 273.63629999999984 0 1 AuxInfo=1/0/N:20,9,10,18,16,14,15,11,12,8,19,17,13,7,1,5,6,4,3,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:38ClNN2N2NN2CC3CCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s8;s2s3s4;s11;s12;s14s15;s3s5s6;s5;s1s4s6;s18;s9;s9;s9;s10;s10;s10;s2;s11;s12;s14;s15;s16;s5;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31202.inp" -scrdir="/scratch/" chk=000183317.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 000183317 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 18 18 18 20 20 20 19 7 13 27 13 17 13 19 17 18 33 17 19 8 9 10 11 12 21 22 23 24 25 26 14 28 15 29 16 30 16 31 32 20 34 35 36 37 38 1.7226 1.5091 1.3723 1.0247 1.3951 1.3817 1.3974 1.3625 1.3689 1.4883 1.0186 1.4081 1.3549 1.5315 1.5327 1.5435 1.4021 1.4039 1.0954 1.095 1.1037 1.0984 1.0964 1.0959 1.3982 1.0944 1.397 1.0892 1.3972 1.0888 1.3985 1.088 1.0881 1.5222 1.1166 1.1167 1.0978 1.0978 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 7 13 13 13 17 17 18 17 2 2 2 8 8 9 7 7 11 7 7 7 21 21 22 7 7 7 24 24 25 8 8 14 8 8 15 2 2 3 11 11 16 12 12 16 14 14 15 3 3 5 5 5 5 20 20 34 1 1 4 18 18 18 36 36 37 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 13 27 27 17 19 18 33 33 19 8 9 10 9 10 10 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 14 28 28 15 29 29 3 4 4 16 30 30 16 31 31 15 32 32 5 6 6 20 34 35 34 35 35 4 6 6 36 37 38 37 38 38 126.4804 116.8743 116.27 115.8785 115.0667 121.5924 119.1564 119.2462 114.4238 107.784 110.389 105.9172 113.0164 111.2796 108.2273 120.7358 120.3701 118.8753 111.8102 111.0768 112.1441 108.1432 106.3119 107.0841 109.9919 111.7623 113.1823 107.0161 106.7836 107.7967 120.5357 120.0477 119.3986 120.5901 120.3468 119.0627 115.2024 121.4077 123.3815 120.2126 119.6769 120.1087 120.1399 119.8728 119.9869 119.6301 120.2113 120.1573 119.9347 124.0389 116.0263 109.9834 109.0931 109.0513 111.1674 111.1641 106.2836 116.058 116.7325 127.2093 112.2866 112.3116 110.4761 107.6603 106.906 106.8986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 13 13 13 27 27 27 7 7 27 27 17 17 13 13 19 19 13 13 18 18 33 33 17 17 17 33 33 33 19 19 17 17 2 2 9 9 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 7 7 12 12 7 7 11 11 8 8 28 28 8 8 29 29 11 11 30 30 12 12 31 31 5 5 5 34 34 34 35 35 35 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 13 13 13 13 13 13 17 17 13 13 19 19 17 17 17 17 18 18 18 18 18 18 17 17 19 19 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 8 9 10 8 9 10 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 20 34 35 20 34 35 3 5 1 4 11 12 11 12 11 12 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 36 37 38 36 37 38 36 37 38 -67.1237 56.7442 173.6801 105.5442 -130.5879 -13.652 174.9852 -6.0291 2.2785 -178.7358 179.0394 0.0761 -179.7791 0.2305 -179.2409 -0.3399 -179.796 0.3436 -0.3665 179.6246 -179.5419 0.4492 179.1731 -58.6545 57.0318 -1.6522 120.5202 -123.7935 -0.2374 179.7718 -179.931 -0.0714 95.4401 -82.9659 -26.8213 154.7727 -148.8376 32.7564 55.1873 176.0964 -64.1183 175.9791 -63.1118 56.6736 -60.3077 60.6014 -179.6132 176.0935 -65.186 56.749 59.2268 177.9473 -60.1177 -65.5254 53.1952 175.1301 -179.8049 -1.3534 -1.3754 177.076 179.8402 0.0999 1.4048 -178.3355 0.4473 179.9512 -178.0142 1.4897 -0.5045 179.7476 179.2391 -0.5088 0.4737 -179.94 -179.0281 0.5583 -0.4449 179.9686 179.3027 -0.2838 -60.5748 60.9313 -179.8182 178.491 -60.0029 59.2475 60.3046 -178.1893 -58.9388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64734 LenC2= 11243 LenP2D= 35470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.83D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00249 0.00380 0.00470 0.00491 0.00592 0.01086 0.01125 0.01555 0.01765 0.01795 0.01843 0.02040 0.02060 0.02088 0.02103 0.02106 0.02114 0.02117 0.02121 0.02124 0.02142 0.02188 0.03052 0.04310 0.04572 0.05298 0.05398 0.05427 0.05524 0.05572 0.05630 0.05703 0.05752 0.06777 0.07469 0.08926 0.12582 0.13578 0.15239 0.15674 0.15926 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16006 0.16012 0.16025 0.16075 0.16162 0.16495 0.16847 0.17636 0.21665 0.21897 0.22012 0.22025 0.23574 0.23924 0.24977 0.25000 0.25012 0.25455 0.25864 0.26968 0.28890 0.28942 0.30133 0.30382 0.31903 0.31992 0.32808 0.33362 0.33608 0.33849 0.33868 0.33926 0.33947 0.34005 0.34105 0.34216 0.34377 0.34941 0.35005 0.35036 0.35231 0.36273 0.37258 0.41777 0.42227 0.42505 0.43599 0.44345 0.44703 0.45047 0.45684 0.45903 0.46033 0.47370 0.49070 0.50656 0.51365 0.52195 0.53048 RFO step: Lambda=-1.59267015D-06. 1 2 3 0.00174167 0.00000212 0.00000000 0.00000302 0.00000280 0.00000280 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D82 D83 D84 D85 D86 D87 D88 D89 3.44629 2.82381 2.58214 1.93196 2.60426 2.58085 2.61380 2.54590 2.57828 2.78169 1.93032 2.63770 2.53263 2.92814 2.92877 2.94054 2.67479 2.68216 2.08719 2.08697 2.08107 2.08315 2.09132 2.08889 2.67194 2.06744 2.66541 2.07300 2.66869 2.07123 2.67324 2.07135 2.07075 2.90496 2.09208 2.09092 2.08922 2.08968 2.08528 2.21752 2.06841 1.99722 2.00567 1.97891 2.16208 2.02166 2.09935 1.97308 1.92384 1.91650 1.84135 1.98014 1.89200 1.90457 2.13392 2.08240 2.06534 1.90726 1.93354 1.93137 1.88170 1.89876 1.91022 1.91452 1.93212 1.94121 1.88976 1.87927 1.90550 2.10819 2.09915 2.07562 2.11310 2.08542 2.08442 2.02630 2.07959 2.17729 2.10144 2.08734 2.09436 2.09673 2.09148 2.09498 2.08156 2.10090 2.10068 2.08173 2.18085 2.02059 1.92493 1.90891 1.90553 1.93191 1.93331 1.85790 2.01348 2.01913 2.25054 1.94251 1.94317 1.92067 1.89317 1.88169 1.88044 -1.07629 1.11760 -3.11538 2.05605 -2.03324 0.01696 3.10274 -0.04115 -0.02993 3.10937 3.14143 0.00228 3.14116 0.00470 3.13754 -0.00656 3.13667 0.00475 -0.00449 3.13243 -3.13104 0.00588 3.11677 -1.03785 0.98867 -0.04050 2.08807 -2.16860 -0.00633 3.14023 -3.13070 0.00120 2.44430 -0.75765 0.28692 -2.91502 -1.83157 1.24967 0.93510 3.00586 -1.15535 3.09649 -1.11594 1.00604 -1.07526 0.99549 3.11747 3.12073 -1.07806 1.04366 1.06015 -3.13864 -1.01692 -1.10423 0.98017 3.10189 3.08012 -0.08488 -0.00169 3.11650 -3.08431 0.08123 -0.00069 -3.11834 -0.00015 3.13145 -3.11865 0.01295 0.00491 -3.13229 3.12257 -0.01463 0.00433 3.13655 -3.12722 0.00499 -0.00668 -3.13889 3.13051 -0.00171 -1.05679 1.05773 3.14149 3.11147 -1.05719 1.02657 1.05481 -3.11385 -1.03010 -0.00001 -0.00015 -0.00005 0.00001 0.00004 0.00005 0.00011 -0.00006 -0.00002 -0.00002 -0.00001 0.00008 -0.00004 0.00006 -0.00002 0.00002 -0.00004 -0.00011 -0.00003 -0.00011 0.00006 -0.00003 -0.00004 -0.00006 -0.00008 -0.00004 -0.00004 -0.00003 -0.00009 -0.00003 -0.00014 -0.00004 -0.00003 0.00002 0.00003 0.00005 -0.00004 -0.00005 -0.00003 -0.00013 0.00008 0.00005 -0.00003 -0.00001 -0.00005 0.00002 0.00002 0.00003 -0.00003 -0.00007 0.00004 0.00009 0.00000 -0.00003 0.00024 -0.00020 -0.00004 0.00004 0.00004 -0.00004 -0.00003 0.00002 -0.00003 -0.00003 0.00006 0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00006 -0.00002 0.00002 -0.00003 -0.00007 0.00001 -0.00009 -0.00001 0.00012 0.00003 0.00007 -0.00010 0.00000 0.00009 0.00017 -0.00018 -0.00007 0.00008 -0.00008 0.00007 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00013 -0.00023 0.00012 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00004 0.00002 0.00003 -0.00001 0.00002 0.00002 0.00003 0.00004 0.00003 0.00004 -0.00005 -0.00006 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 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0.00001 0.00017 0.00008 -0.00012 0.00014 -0.00036 -0.00009 -0.00007 -0.00018 0.00002 -0.00009 0.00008 0.00019 -0.00018 -0.00008 -0.00007 -0.00008 -0.00005 -0.00002 -0.00003 0.00000 0.00013 0.00012 0.00015 3.44652 2.82345 2.58213 1.93197 2.60434 2.58098 2.61405 2.54579 2.57827 2.78159 1.93032 2.63783 2.53253 2.92819 2.92878 2.94067 2.67469 2.68192 2.08713 2.08671 2.08116 2.08305 2.09122 2.08875 2.67178 2.06738 2.66530 2.07294 2.66854 2.07115 2.67300 2.07127 2.07066 2.90504 2.09218 2.09106 2.08911 2.08956 2.08518 2.21721 2.06868 1.99727 2.00571 1.97889 2.16195 2.02168 2.09946 1.97313 1.92362 1.91618 1.84143 1.98055 1.89222 1.90438 2.13438 2.08198 2.06532 1.90742 1.93360 1.93113 1.88159 1.89905 1.91006 1.91438 1.93242 1.94128 1.88966 1.87921 1.90540 2.10819 2.09917 2.07560 2.11313 2.08545 2.08435 2.02622 2.07974 2.17722 2.10143 2.08741 2.09431 2.09671 2.09149 2.09498 2.08159 2.10090 2.10066 2.08182 2.18076 2.02061 1.92493 1.90891 1.90577 1.93183 1.93315 1.85789 2.01343 2.01911 2.25064 1.94253 1.94316 1.92064 1.89315 1.88169 1.88049 -1.07755 1.11648 -3.11684 2.05597 -2.03318 0.01669 3.10209 -0.03999 -0.03172 3.10939 -3.13913 0.00298 -3.14074 0.00273 3.13730 -0.00482 3.13957 0.00123 -0.00576 3.13413 -3.13289 0.00700 3.11773 -1.03698 0.98967 -0.03894 2.08954 -2.16700 -0.00572 3.13769 -3.13471 0.00363 2.44591 -0.75577 0.28882 -2.91286 -1.82985 1.25166 0.93556 3.00632 -1.15521 3.09671 -1.11571 1.00595 -1.07463 0.99614 3.11779 3.12100 -1.07781 1.04404 1.06052 -3.13829 -1.01644 -1.10438 0.98000 3.10185 3.08024 -0.08484 -0.00182 3.11629 -3.08444 0.08134 -0.00055 -3.11796 -0.00005 3.13146 -3.11847 0.01303 0.00479 -3.13214 3.12221 -0.01472 0.00426 3.13637 -3.12720 0.00491 -0.00659 -3.13870 3.13033 -0.00178 -1.05686 1.05765 3.14144 3.11145 -1.05722 1.02657 1.05494 -3.11373 -1.02994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000054 0.009331 0.001742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.850901e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 18 18 18 20 20 20 19 7 13 27 13 17 13 19 17 18 33 17 19 8 9 10 11 12 21 22 23 24 25 26 14 28 15 29 16 30 16 31 32 20 34 35 36 37 38 1.8237 1.4943 1.3664 1.0223 1.3781 1.3657 1.3832 1.3472 1.3644 1.472 1.0215 1.3958 1.3402 1.5495 1.5498 1.5561 1.4154 1.4193 1.1045 1.1044 1.1013 1.1024 1.1067 1.1054 1.4139 1.094 1.4105 1.097 1.4122 1.096 1.4146 1.0961 1.0958 1.5372 1.1071 1.1065 1.1056 1.1058 1.1035 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 7 13 13 13 17 17 18 17 2 2 2 8 8 9 7 7 11 7 7 7 21 21 22 7 7 7 24 24 25 8 8 14 8 8 15 2 2 3 11 11 16 12 12 16 14 14 15 3 3 5 5 5 5 20 20 34 1 1 4 18 18 18 36 36 37 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 13 27 27 17 19 18 33 33 19 8 9 10 9 10 10 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 14 28 28 15 29 29 3 4 4 16 30 30 16 31 31 15 32 32 5 6 6 20 34 35 34 35 35 4 6 6 36 37 38 37 38 38 127.0545 118.5114 114.4322 114.9167 113.3832 123.8778 115.8324 120.2841 113.0492 110.2281 109.8071 105.5015 113.4535 108.4037 109.1241 122.2645 119.313 118.3351 109.2778 110.7836 110.6592 107.8132 108.7908 109.4475 109.6937 110.7024 111.2229 108.275 107.674 109.1773 120.7902 120.2723 118.9241 121.0719 119.4859 119.4282 116.0986 119.152 124.7493 120.4036 119.5957 119.9982 120.1335 119.8327 120.0333 119.2648 120.3727 120.3603 119.2745 124.9536 115.7714 110.2904 109.3726 109.179 110.6902 110.7703 106.4497 115.3639 115.6877 128.9463 111.2979 111.3353 110.046 108.4706 107.8132 107.7415 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 D88 13 13 13 27 27 27 7 7 27 27 17 17 13 13 19 19 13 13 18 18 33 33 17 17 17 33 33 33 19 19 17 17 2 2 9 9 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 7 7 12 12 7 7 11 11 8 8 28 28 8 8 29 29 11 11 30 30 12 12 31 31 5 5 5 34 34 34 35 35 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 7 7 7 7 7 7 13 13 13 13 13 13 17 17 13 13 19 19 17 17 17 17 18 18 18 18 18 18 17 17 19 19 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 8 9 10 8 9 10 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 20 34 35 20 34 35 3 5 1 4 11 12 11 12 11 12 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 36 37 38 36 37 38 36 37 -61.667 64.0337 -178.4983 117.8029 -116.4963 0.9717 177.7738 -2.358 -1.7147 178.1536 -180.0095 0.1306 -180.0247 0.2695 179.7681 -0.3759 179.7182 0.2719 -0.2571 179.4751 -179.3955 0.3368 178.5777 -59.4643 56.6466 -2.3204 119.6376 -124.2515 -0.3628 179.9221 -179.3758 0.0689 140.0479 -43.4099 16.4393 -167.0185 -104.9414 71.6009 53.5775 172.223 -66.1965 177.4158 -63.9387 57.6419 -61.608 57.0375 178.6181 178.8046 -61.7682 59.7975 60.7422 -179.8306 -58.2649 -63.2675 56.1598 177.7254 176.478 -4.863 -0.0965 178.5624 -176.7179 4.6542 -0.0396 -178.6676 -0.0085 179.4188 -178.6853 0.7421 0.2812 -179.4669 178.91 -0.8381 0.2483 179.7111 -179.1767 0.2861 -0.3825 -179.8453 179.3651 -0.0978 -60.5497 60.6036 179.9942 178.2742 -60.5725 58.818 60.436 -178.4107 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.63629999999984 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142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22401 0.97470 1.00932 1.09782 0.89565 1.80247 1.78795 1.79811 0.22684 0.22787 0.22760 0.92575 0.74152 0.86510 0.91640 0.62975 0.86765 1.15916 0.83107 0.82130 0.75134 0.96767 0.99290 1.14170 0.11056 0.18215 0.41092 1.15967 0.83042 0.87501 0.74660 0.90837 1.06652 0.97090 -0.01974 0.27883 0.32468 1.15969 0.83036 0.87849 0.73553 1.09971 0.89432 0.95206 0.26320 -0.04628 0.29836 1.15912 0.83120 0.82340 0.70968 0.98147 0.99915 1.13596 0.15001 0.16175 0.38341 1.15973 0.83037 0.88258 0.73248 1.00258 1.01294 0.91691 0.09164 0.17729 0.23041 1.17442 0.81388 0.73637 0.51459 0.73900 0.90076 0.90310 -0.01277 -0.00149 0.04916 1.17437 0.81390 0.75445 0.37851 0.79948 0.90955 0.89078 0.13730 -0.20100 -0.13570 1.17419 0.81425 0.72295 0.71211 0.92996 0.94980 0.85470 0.22139 0.24622 0.14162 1.17421 0.81422 0.72363 0.72031 0.93185 0.86686 0.92875 0.26600 0.15593 0.20823 1.17436 0.81395 0.75603 0.54025 0.79279 0.90912 0.92646 0.15477 0.06080 0.16848 1.17434 0.81400 0.75100 0.54024 0.80498 0.92868 0.90191 0.21780 0.18647 0.06990 1.17446 0.81434 0.78566 0.22902 0.86369 0.85933 0.79588 0.05097 0.10948 0.18269 1.17437 0.81408 0.75332 0.53054 0.79649 0.93205 0.89749 0.19852 0.17658 0.00924 1.17437 0.81410 0.75352 0.52000 0.80113 0.91019 0.91430 0.20626 0.00214 0.16743 1.17439 0.81413 0.75550 0.52570 0.80174 0.91420 0.90576 0.21929 0.05110 0.08343 1.17445 0.81433 0.78435 0.24148 0.86491 0.85791 0.79914 0.02350 0.19786 0.16120 1.17433 0.81434 0.73454 0.60630 0.89405 0.81230 0.91636 0.06806 0.09548 0.17850 1.17437 0.81427 0.77931 0.45930 0.89034 0.85021 0.81683 0.24244 0.05979 0.18555 1.17419 0.81435 0.72326 0.69320 0.87260 0.93120 0.92770 0.12743 0.24722 0.21748 0.51363 0.26548 0.51349 0.26446 0.50637 0.22007 0.51048 0.24313 0.51302 0.25212 0.51701 0.27080 0.48973 0.18878 0.51350 0.24365 0.52162 0.26253 0.51970 0.24793 0.52041 0.25318 0.51983 0.24895 0.48965 0.17693 0.50843 0.26060 0.50826 0.26085 0.51219 0.26019 0.51232 0.26070 0.51070 0.25596 -1.3444 -3.9455 -1.9272 4.5922 -106.6221 -122.4736 -123.7885 3.8756 4.8436 -2.9319 11.0059 -4.8455 -6.1604 3.8756 4.8436 -2.9319 -99.4402 -70.9990 -81.3643 40.3620 -18.4879 -61.6858 28.2697 -23.2892 -34.7065 -0.2054 -5750.0254 -2076.0291 -1412.1536 201.7826 181.7343 194.0880 -214.2170 39.2001 -205.2684 -1354.8012 -1214.5994 -582.5073 -89.5443 43.5470 58.8174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.63629999999984 AuxInfo=1/0/N:20,9,10,18,16,14,15,11,12,8,19,17,13,7,1,5,6,4,3,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:38ClNN2N2NN2CC3CCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s8;s2s3s4;s11;s12;s14s15;s3s5s6;s5;s1s4s6;s18;s9;s9;s9;s10;s10;s10;s2;s11;s12;s14;s15;s16;s5;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.062441 0.000000 4.529043 2.328747 0.000000 2.691813 2.370978 2.446489 0.000000 5.027674 4.682846 2.355639 4.107461 0.000000 2.690900 4.114309 2.449036 2.425107 2.337901 0.000000 5.419554 1.494295 3.762711 2.941067 6.091318 5.165836 0.000000 5.220144 2.497006 4.384519 3.132682 6.561452 5.373833 1.549507 0.000000 5.210767 2.490870 4.413842 3.124580 6.602702 5.400517 1.549838 2.591250 0.000000 6.968648 2.428406 4.702519 4.427284 7.049681 6.496028 1.556067 2.518880 2.530519 0.000000 5.233756 3.732807 5.511573 3.747666 7.576603 6.051136 2.597318 1.415439 2.954238 3.513334 0.000000 5.676301 2.932545 4.396221 3.654523 6.402897 5.484971 2.562991 1.419335 3.894750 3.168901 2.434135 0.000000 3.959800 1.366411 1.378113 1.383165 3.575436 2.748045 2.561385 3.152796 3.163007 3.765491 4.195941 3.456499 0.000000 5.702835 4.886068 6.441360 4.664747 8.339332 6.744280 3.894678 2.460000 4.364318 4.681151 1.413927 2.813092 5.212632 0.000000 6.110302 4.303195 5.512956 4.588175 7.284496 6.237671 3.871493 2.463816 5.049017 4.428306 2.819356 1.410472 4.635009 2.438989 0.000000 6.130246 5.124486 6.450885 5.035272 8.216377 6.836899 4.400962 2.853188 5.245609 5.062103 2.452469 2.448246 5.404679 1.412212 1.414619 0.000000 3.967303 3.550441 1.365726 2.743781 1.364367 1.395812 4.871590 5.303962 5.336715 5.972563 6.258813 5.283725 2.313067 7.062151 6.209994 7.049111 0.000000 6.413839 5.028691 2.852902 5.102620 1.472008 3.733591 6.517377 7.127631 7.176094 7.190690 8.302106 6.857655 4.229034 9.113803 7.815296 8.904154 2.503461 0.000000 1.823699 3.546658 2.705381 1.347234 3.518482 1.340210 4.282894 4.370007 4.379914 5.746102 4.866073 4.699368 2.281953 5.585781 5.438593 5.852208 2.282384 4.784872 0.000000 7.452011 6.565084 4.359198 6.493071 2.469677 4.780716 8.052892 8.633578 8.674653 8.712413 9.785909 8.307553 5.725229 10.546510 9.185652 10.280875 3.778376 1.537238 5.987982 0.000000 5.712584 2.680186 4.404195 3.581149 6.525665 5.583792 2.179953 3.532071 1.104496 2.769088 4.045641 4.715981 3.368241 5.458112 5.971551 6.288127 5.365856 6.973326 4.736648 8.436910 0.000000 5.925940 3.451393 5.491410 4.073321 7.695286 6.414432 2.199166 2.888362 1.104375 2.754192 2.845027 4.272451 4.215309 4.198139 5.272706 5.249202 6.415895 8.264378 5.314978 9.769338 1.784896 0.000000 4.213179 2.801001 4.268991 2.494799 6.260199 4.747728 2.195242 2.836015 1.101255 3.499394 2.965199 4.112712 2.980940 4.276780 5.139667 5.214336 4.943712 7.038630 3.613368 8.491484 1.793396 1.800627 0.000000 7.492725 3.399042 5.716931 5.120718 8.071864 7.342407 2.189212 2.754621 2.790128 1.102357 3.355406 3.536293 4.671178 4.443446 4.582912 4.968200 6.941020 8.272359 6.465984 9.798780 3.164944 2.558182 3.790914 0.000000 7.395248 2.691031 4.777842 4.812987 7.065418 6.720473 2.205362 3.494835 2.748596 1.106677 4.462978 4.172044 4.009729 5.709834 5.484595 6.146407 6.080453 7.081446 6.081027 8.569409 2.526730 3.045103 3.777137 1.790259 0.000000 7.396108 2.681633 4.737382 4.809791 7.014676 6.690344 2.211006 2.758572 3.506053 1.105391 3.922887 2.877350 3.989774 4.873224 4.078180 4.944004 6.040085 7.019344 6.066512 8.511703 3.774436 3.790079 4.367884 1.782407 1.802865 0.000000 5.935476 1.022348 2.415306 3.261859 4.684370 4.621778 2.176361 3.237288 3.223270 2.472440 4.563322 3.422161 2.016897 5.677707 4.805487 5.785640 3.771400 4.721692 4.298712 6.241181 3.164615 4.118148 3.701246 3.563409 2.481688 2.471714 0.000000 5.255249 4.069111 5.892468 3.947113 7.961067 6.318456 2.819500 2.182127 2.570029 3.744379 1.094043 3.433124 4.520472 2.166204 3.913043 3.434567 6.609726 8.737349 5.057674 10.224639 3.648472 2.199627 2.503889 3.460977 4.529923 4.406843 4.939958 0.000000 6.017311 2.634622 3.859215 3.779559 5.829527 5.309806 2.748164 2.179591 4.242768 3.132688 3.430055 1.096985 3.201163 3.909902 2.171002 3.438124 4.848195 6.092830 4.761940 7.526879 4.863894 4.783060 4.547239 3.757014 3.987694 2.577631 2.832665 4.344758 0.000000 6.064530 5.834792 7.369514 5.405186 9.209302 7.458441 4.770449 3.447556 4.976562 5.550149 2.175145 3.909073 6.107173 1.096045 3.434854 2.177940 7.911117 10.062666 6.237756 11.480916 6.076566 4.647597 4.797444 5.181234 6.540131 5.836306 6.667899 2.484409 5.005833 0.000000 6.736976 4.950978 5.878849 5.289089 7.449032 6.629229 4.736971 3.452643 6.021005 5.166723 3.915420 2.174651 5.213621 3.434784 1.096114 2.180540 6.516784 7.882249 6.003991 9.166012 6.883613 6.303103 6.123768 5.392268 6.186753 4.623521 5.308423 5.009071 2.494782 4.344668 0.000000 6.769215 6.186556 7.383724 5.968448 9.010608 7.608401 5.496640 3.948973 6.310841 6.113327 3.446590 3.442788 6.396937 2.181743 2.183780 1.095793 7.890683 9.722193 6.659956 11.043275 7.365926 6.265681 6.233226 5.966303 7.206997 5.937724 6.828826 4.338080 4.343846 2.514271 2.517084 0.000000 4.989628 5.548427 3.254537 4.623213 1.021484 2.439815 6.899025 7.274993 7.319743 7.951757 8.186546 7.120142 4.342512 8.873721 7.895722 8.748852 2.029653 2.174112 3.765023 2.582031 7.277296 8.402431 6.858938 8.945887 7.998654 7.947339 5.640397 8.548031 6.620622 9.684813 8.038734 9.481162 0.000000 6.695035 4.791488 2.840018 5.151365 2.115079 4.099503 6.257565 6.749984 7.134305 6.812442 7.994709 6.293086 4.157788 8.726453 7.194275 8.378849 2.816117 1.107080 5.005736 2.188905 7.024330 8.185169 7.096257 7.891586 6.792807 6.484804 4.392690 8.545414 5.432725 9.725114 7.151977 9.163874 2.884960 0.000000 6.680546 4.743228 2.797625 5.119410 2.112157 4.090985 6.224014 7.055884 6.777486 6.777953 8.259208 6.942897 4.117072 9.207657 8.042785 9.119829 2.795165 1.106465 4.987349 2.189456 6.421312 7.858805 6.736326 7.868437 6.512187 6.686495 4.327959 8.602822 6.174804 10.157909 8.210722 10.014823 2.904017 1.773030 0.000000 7.477375 7.015883 4.780819 6.751255 2.750938 4.888525 8.485455 9.148410 8.927963 9.217604 10.235623 8.963496 6.099837 11.054530 9.882840 10.900839 4.053896 2.195442 6.135464 1.105566 8.617983 10.031267 8.672068 10.293639 9.007933 9.132728 6.758621 10.576625 8.252580 11.942202 9.947829 11.687816 2.622953 3.113673 2.552279 0.000000 7.488492 7.048701 4.805534 6.774625 2.752035 4.893991 8.510009 8.911154 9.204415 9.243338 10.019982 8.463566 6.127028 10.651211 9.196453 10.280486 4.067381 2.196098 6.148992 1.105811 9.081157 10.291420 8.956966 10.311527 9.215494 8.984563 6.800856 10.528499 7.706141 11.570735 9.082357 10.957561 2.599640 2.552944 3.114419 1.794364 0.000000 8.450356 7.041246 4.992691 7.280395 3.424692 5.762265 8.533736 9.181247 9.226023 9.019423 10.408688 8.802614 6.369830 11.193764 9.712484 10.884188 4.644688 2.177998 6.908246 1.103481 8.925282 10.304667 9.155313 10.119368 8.805929 8.742861 6.570901 10.871932 7.934845 12.168579 9.640815 11.657056 3.666228 2.521118 2.523304 1.785037 1.784421 0.000000 0.4235574 0.1825290 0.1577769 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= 234 234 235 235 235 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64734 LenC2= 11222 LenP2D= 35374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.95D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1276.54408992083 -1276.61464589581 -0.070555974978 -1276.90605792198 -0.291412026176 -1276.92131670348 -0.015258781499 -1276.94468952605 -0.023372822568 -1276.94783790766 -0.003148381607 -1276.94792635063 -0.000088442977 -1276.94794887755 -0.000022526913 -1276.94795335345 -0.000004475907 -1276.94803327375 -0.000079920300 -1276.94803361607 -0.000000342312 -1276.94803362415 -0.000000008088 -1276.94803404841 -0.000000424252 -1276.94803407179 -0.000000023379 -1276.94803407423 -0.000000002444 -1276.94803407434 -0.000000000108 -1276.94803407434 -0.000000000008 -1276.94803407 17 1.271967851279e+03 -6.289420173595e+03 2.092770228949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.28937957e-01 -1.55228685e+00 -7.58223283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010595568 0.033840282 0.016711270 0.001979549 0.006032088 0.005728647 -0.002736516 0.006571697 0.001209141 -0.001181623 -0.007960127 -0.003728066 0.005762324 -0.016042585 -0.004449508 0.000744295 -0.004303195 -0.001540459 -0.008905125 -0.005735966 -0.000182582 0.000075906 -0.004471544 0.006133610 -0.001277261 0.011765795 0.008202960 0.003149787 -0.001763846 0.001465641 -0.001299973 0.007139166 0.010264418 -0.000986134 -0.005528263 -0.002966250 -0.017570029 0.007408964 -0.000997836 0.000980689 0.008092826 0.003060530 0.001734340 -0.003449005 -0.008563864 0.005260254 0.006346319 -0.006926285 0.015596567 0.005478818 0.007387345 0.009974041 0.000726396 0.003659459 -0.016245070 -0.046522284 -0.023657410 -0.005526892 -0.002087562 -0.002506376 -0.003380337 -0.006161577 0.000893318 0.006892400 -0.002392557 -0.000367205 -0.001431565 -0.003159446 -0.001384851 0.003318241 0.001368918 0.000469675 -0.004692113 -0.001133989 0.004175725 -0.002518204 -0.001878325 -0.005043335 -0.003065096 0.004120588 0.000571455 0.001574822 -0.000416248 -0.002254430 0.000324910 -0.003121936 -0.001757545 0.000851133 0.004497034 0.001213425 0.001600071 -0.001920216 -0.004888344 0.002696251 0.003160347 -0.003509928 0.002557594 0.003391738 0.002205422 -0.003320004 0.001352298 0.004840838 -0.000593260 0.005097338 -0.003705160 -0.001695999 0.000798616 0.005270915 0.000975320 0.004377290 -0.003501707 -0.000218860 -0.003517847 -0.001532652 0.046522284 0.007997777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1276.95953278293 -1276.95962118157 -0.000088398642 -1276.95962022496 0.000000956608 -1276.95967914512 -0.000058920157 -1276.95967946500 -0.000000319884 -1276.95967923585 0.000000229149 -1276.95967972440 -0.000000488548 -1276.95967973098 -0.000000006582 -1276.95967973235 -0.000000001370 -1276.95967973241 -0.000000000058 -1276.95967973242 -0.000000000011 -1276.95967973 11 1.271686776351e+03 -6.275522075644e+03 2.085962594812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.689971 -14.032159 -14.030747 -14.003604 -14.001496 -14.000433 -10.015455 -10.014707 -10.013653 -9.966058 -9.943230 -9.911932 -9.904872 -9.901860 -9.900963 -9.900550 -9.900389 -9.899577 -9.898703 -9.882940 -9.169055 -6.994895 -6.981629 -6.980159 -0.957292 -0.893097 -0.870845 -0.821043 -0.807128 -0.771648 -0.749552 -0.724662 -0.699983 -0.669910 -0.662703 -0.630333 -0.606997 -0.602735 -0.573438 -0.560624 -0.538848 -0.523656 -0.520513 -0.487208 -0.461676 -0.460070 -0.432975 -0.431540 -0.419628 -0.413598 -0.405298 -0.393836 -0.391058 -0.386491 -0.369672 -0.359817 -0.356601 -0.351746 -0.348687 -0.342175 -0.341573 -0.329570 -0.325638 -0.316539 -0.314218 -0.309101 -0.305008 -0.291305 -0.290732 -0.258077 -0.248119 -0.224154 -0.220854 -0.218860 -0.214329 -0.208541 -0.206465 -0.057089 -0.043676 -0.033682 -0.031477 -0.002668 0.059362 0.066883 0.072350 0.081298 0.091080 0.096857 0.099626 0.102177 0.109495 0.119322 0.120847 0.123551 0.133263 0.141004 0.146020 0.151288 0.157758 0.161892 0.164044 0.167246 0.175370 0.183475 0.188671 0.190683 0.191143 0.198207 0.201412 0.205957 0.218738 0.227753 0.234161 0.251320 0.253469 0.255705 0.258393 0.262517 0.265827 0.270532 0.275792 0.279644 0.285530 0.290426 0.301821 0.303667 0.314982 0.323723 0.335154 0.339177 0.341481 0.347055 0.353848 0.358451 0.370167 0.375088 0.377327 0.383027 0.388057 0.398534 0.404985 0.405662 0.413025 0.421136 0.423678 0.434341 0.436606 0.447673 0.454087 0.468088 0.484637 0.489538 0.500227 0.506698 0.519164 0.534617 0.551677 0.566620 0.580939 0.594605 0.599388 0.602288 0.609270 0.620458 0.634115 0.635732 0.643290 0.670205 0.680727 0.698210 0.706632 0.715126 0.721056 0.739043 0.745216 0.754596 0.764674 0.781062 0.800538 0.812106 0.826906 0.862070 0.871257 0.882563 0.891280 0.915818 0.928721 0.935535 0.946004 0.962136 0.979594 1.007966 1.033882 1.039573 1.053316 1.055718 1.067966 1.073586 1.087138 1.093209 1.102727 1.113635 1.125659 1.149614 1.150698 1.170973 1.198721 1.208002 1.223405 1.261212 1.277330 1.303859 1.341273 1.353231 1.399656 1.418989 1.450279 1.493791 1.524462 1.602470 5.889787 5.911968 5.920476 8.850260 22.331684 22.407626 22.445433 22.453881 22.520340 22.548007 22.564716 22.597052 22.613057 22.635245 22.656106 22.692037 22.700416 22.787508 31.469910 31.498800 31.514997 31.544093 31.581078 217.755600 137.016783 22.045273 22.044568 22.045382 22.044698 22.045252 15.956897 15.957006 15.957109 15.960894 15.959607 15.954989 15.956906 15.955626 15.955434 15.956282 15.955418 15.954440 15.954460 15.955491 21.397990 20.478624 20.496775 20.498390 1.808814 1.902354 1.955826 2.010939 2.075119 1.543144 2.824845 1.569559 1.543159 1.589322 1.598203 1.372494 1.775496 1.776590 1.596256 1.529303 1.462914 1.570497 1.693795 1.461233 1.421037 1.457443 1.159858 1.245224 1.466283 1.152656 1.172742 1.275268 1.183805 1.988194 1.177271 1.232016 1.136691 1.357813 1.235906 1.223611 1.225397 1.212901 1.411622 1.088158 1.608194 1.295495 1.574183 1.400033 1.416272 2.351419 2.267033 1.529378 1.184482 1.941852 1.868336 1.791884 1.626772 1.979441 1.914205 1.472154 1.428751 2.977312 1.266719 1.365406 2.288896 1.159317 1.480394 1.205973 1.154188 1.171185 1.574336 1.447343 1.185215 1.374588 1.143596 1.113789 1.258817 1.231859 1.067079 1.443311 1.224151 1.543221 1.265143 1.246713 1.284449 1.607914 1.350434 1.412768 1.498733 1.468448 1.326581 1.564392 1.142271 1.503182 1.264767 1.576363 1.392948 1.400147 1.371813 1.450143 1.579637 1.667674 1.757276 1.446343 1.700590 1.855891 1.730957 1.825355 1.630246 1.833256 1.494207 1.579429 2.294360 1.571255 1.752234 1.811955 1.664611 1.882951 1.811213 2.538945 1.656437 1.761200 2.229225 1.926448 2.339996 2.201843 1.925196 2.863197 2.074361 2.080448 2.096231 2.738264 2.291904 2.522929 1.931482 2.356567 3.585912 2.159177 2.201804 2.526162 2.315364 2.284169 2.174501 2.299378 2.662590 2.380851 2.160517 2.269447 2.227708 2.456196 2.713891 2.805339 2.588881 2.418021 2.586000 2.377783 2.467007 2.650806 2.512824 2.612817 2.652446 2.944780 2.851055 2.960465 2.724936 2.881066 2.893914 2.948247 2.984203 2.752828 2.901222 2.918084 2.931773 2.815370 2.816260 2.533906 2.780415 2.682635 2.652244 2.690467 2.616396 2.783828 2.657143 2.784826 2.872035 2.922801 2.717512 2.747821 2.838746 2.705729 2.869413 3.004726 3.008296 3.513439 3.422429 3.478275 3.928754 4.029033 3.067471 4.127712 16.518929 16.515932 16.584173 34.873491 57.407469 57.395373 57.399464 57.399537 57.407968 57.412247 57.406041 57.397879 57.380229 57.395616 57.399367 57.394722 57.394329 57.382405 80.071854 80.073403 80.072868 80.071585 80.070721 561.956530 1.271686776351D+03 PT4929.300S 2017-10-15T20:22:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.037652 -0.368762 -0.141279 -0.065434 -0.335144 -0.036941 0.182985 0.478355 -0.767185 -0.789976 -0.297013 -0.389309 0.134491 -0.282670 -0.263448 -0.245241 0.080867 -0.294252 -0.272415 -0.728624 0.220887 0.222056 0.273560 0.246389 0.234868 0.212190 0.321485 0.242853 0.215852 0.232369 0.226404 0.231219 0.333413 0.230972 0.230893 0.227618 0.226976 0.233341 0.00000 -14.00043 -10.01546 -10.01471 -10.01365 -9.96606 -9.94323 -9.91193 -9.90487 -9.90186 -9.90096 -9.90055 -9.90039 -9.89958 -9.89870 -9.88294 -9.16905 -6.99489 -6.98163 -6.98016 -0.95729 -0.89310 -0.87084 -0.82104 -0.80713 -0.77165 -0.74955 -0.72466 -0.69998 -0.66991 -0.66270 -0.63033 -0.60700 -0.60274 -0.57344 -0.56062 -0.53885 -0.52366 -0.52051 -0.48721 -0.46168 -0.46007 -0.43298 -0.43154 -0.41963 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74385 1.22399 0.97495 1.00968 1.09609 0.90574 1.80223 1.78527 1.79974 0.22725 0.22866 0.22794 0.91798 0.70002 0.88046 0.93749 0.63433 0.92952 1.15913 0.83109 0.81902 0.75215 0.97125 0.98317 1.16088 0.11277 0.15598 0.44228 1.15963 0.83043 0.87482 0.73356 0.91797 1.08814 0.95878 -0.03113 0.27959 0.31392 1.15968 0.83034 0.88208 0.72526 1.10292 0.89965 0.95238 0.23561 -0.09265 0.30661 1.15911 0.83120 0.82398 0.70322 0.98289 0.98743 1.15365 0.14751 0.13141 0.40896 1.15971 0.83038 0.88343 0.72342 1.01001 1.00966 0.92667 0.07789 0.13668 0.25695 1.17444 0.81388 0.73424 0.53096 0.74424 0.89434 0.89231 0.02839 -0.00199 0.02876 1.17442 0.81391 0.75624 0.40844 0.83898 0.83042 0.90425 0.00445 -0.03696 -0.21212 1.17423 0.81425 0.72286 0.72229 0.92349 0.94667 0.84690 0.20034 0.25639 0.14153 1.17425 0.81420 0.72433 0.71674 0.92713 0.85338 0.92724 0.25182 0.14166 0.22048 1.17437 0.81402 0.75101 0.56702 0.84501 0.83044 0.94258 0.14287 0.14896 0.18401 1.17437 0.81402 0.75016 0.54743 0.85967 0.84352 0.91537 0.20438 0.23521 0.04481 1.17441 0.81427 0.78674 0.22006 0.87392 0.87317 0.79307 0.07243 0.10812 0.18527 1.17441 0.81411 0.75424 0.53414 0.85119 0.83763 0.91560 0.19027 0.19765 -0.02980 1.17441 0.81412 0.75426 0.53115 0.84044 0.82830 0.93642 0.09634 0.11334 0.15687 1.17442 0.81416 0.75488 0.53804 0.84579 0.83677 0.92077 0.14607 0.16916 0.04405 1.17441 0.81429 0.78500 0.22780 0.87143 0.87142 0.79791 0.02717 0.18976 0.16616 1.17431 0.81434 0.73500 0.60328 0.88812 0.80467 0.94061 0.06885 0.08689 0.19171 1.17441 0.81426 0.77142 0.50259 0.88916 0.83214 0.80232 0.24507 0.03764 0.20494 1.17422 0.81436 0.72254 0.70000 0.86410 0.92791 0.92332 0.12716 0.24640 0.21421 0.51050 0.27144 0.51177 0.28209 0.50571 0.21260 0.50946 0.24634 0.51003 0.27350 0.51070 0.25808 0.49147 0.18431 0.51820 0.24365 0.51643 0.24885 0.51637 0.26106 0.51660 0.26061 0.51604 0.25690 0.48909 0.17550 0.51253 0.25557 0.51240 0.25401 0.50918 0.26566 0.50927 0.26720 0.50887 0.26040 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.025204 -0.387721 -0.125700 -0.001874 -0.329347 -0.014801 0.160427 0.517962 -0.748959 -0.751236 -0.400278 -0.388919 0.098550 -0.239459 -0.245650 -0.244101 0.074644 -0.307769 -0.273951 -0.714223 0.218067 0.206134 0.281682 0.244198 0.216471 0.231223 0.324221 0.238158 0.234726 0.222566 0.222782 0.227053 0.335419 0.231896 0.233590 0.225166 0.223527 0.230730 0.00000 -5.35481242e-01 -1.86803550e+00 -5.64634734e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3611 -4.7481 -1.4352 5.1436 -103.1579 -128.5251 -121.2027 7.2147 7.4747 -4.4987 14.4707 -10.8965 -3.5741 7.2147 7.4747 -4.4987 -74.5026 -93.8004 -52.7173 30.6690 -11.4381 -33.0506 24.1194 -20.7014 -20.1280 -7.0161 -5872.6306 -2128.8598 -1201.4604 201.3415 122.3871 67.7874 -118.6383 -80.8146 -113.6352 -1408.3352 -1246.3458 -558.3188 -63.1599 5.0341 30.7784 0 -1276.9596797 6.318E-9 9.276E-5 10.7585789,-8.1013004,-2.6572785,5.3639285,5.5572383,-3.3446658 C01 [X(C14H18Cl1N5)] -0.5354812 -1.8680355 -0.5646347 @ 0.000036473 0.000022244 -0.000120706 0.000111625 -0.000023644 -0.000111665 -0.000026090 -0.000089205 0.000082786 0.000070428 0.000202841 -0.000166916 -0.000046179 0.000019795 0.000066855 0.000085044 0.000076134 0.000005060 -0.000009432 0.000108210 -0.000146580 0.000103933 0.000073365 -0.000004090 -0.000071301 -0.000203099 0.000028230 -0.000069761 -0.000039213 0.000025621 0.000014946 0.000043401 -0.000133211 -0.000020606 -0.000018366 0.000107594 0.000015114 -0.000114234 0.000242323 -0.000033453 -0.000030722 0.000000152 0.000062352 0.000040932 0.000014666 -0.000063776 -0.000063258 0.000023024 0.000056994 0.000046087 -0.000505941 0.000037637 0.000063807 0.000052711 -0.000161055 -0.000162659 0.000472642 -0.000050021 0.000004579 -0.000022384 0.000044105 0.000015646 0.000006970 -0.000113014 0.000038262 -0.000011063 0.000030111 0.000074147 -0.000017580 -0.000031111 0.000009573 0.000002554 0.000040230 -0.000006926 -0.000042845 0.000020308 -0.000004951 0.000059046 -0.000026551 -0.000008146 0.000039424 -0.000004434 0.000020887 -0.000045699 0.000011168 0.000044451 -0.000000657 -0.000020465 -0.000013673 -0.000029799 0.000008344 0.000005824 0.000033130 -0.000028640 -0.000010120 0.000018349 -0.000007223 -0.000023430 0.000039173 0.000028753 -0.000012486 -0.000018431 -0.000025944 -0.000060812 0.000026395 0.000015642 -0.000015763 -0.000031154 0.000003251 -0.000033636 0.000041592 0.000012598 0.000024157 0.000020424 273.63629999999984 AuxInfo=1/0/N:20,9,10,18,16,14,15,11,12,8,19,17,13,7,1,5,6,4,3,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:38ClNN2N2NN2CC3CCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s8;s2s3s4;s11;s12;s14s15;s3s5s6;s5;s1s4s6;s18;s9;s9;s9;s10;s10;s10;s2;s11;s12;s14;s15;s16;s5;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000183317 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H18ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.63629999999984 0 1 AuxInfo=1/0/N:20,9,10,18,16,14,15,11,12,8,19,17,13,7,1,5,6,4,3,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:38ClNN2N2NN2CC3CCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s8;s2s3s4;s11;s12;s14s15;s3s5s6;s5;s1s4s6;s18;s9;s9;s9;s10;s10;s10;s2;s11;s12;s14;s15;s16;s5;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32021.inp" -scrdir="/scratch/" chk=000183317-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 000183317 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000596 0.000102 0.092758 0.027988 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.691215e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.9129883140 244 564 244 77 77 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.63629999999984 AuxInfo=1/0/N:20,9,10,18,16,14,15,11,12,8,19,17,13,7,1,5,6,4,3,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:38ClNN2N2NN2CC3CCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s8;s2s3s4;s11;s12;s14s15;s3s5s6;s5;s1s4s6;s18;s9;s9;s9;s10;s10;s10;s2;s11;s12;s14;s15;s16;s5;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.062441 0.000000 4.529044 2.328747 0.000000 2.691814 2.370978 2.446489 0.000000 5.027673 4.682845 2.355639 4.107460 0.000000 2.690900 4.114308 2.449036 2.425106 2.337901 0.000000 5.419554 1.494295 3.762712 2.941068 6.091318 5.165835 0.000000 5.220144 2.497006 4.384519 3.132682 6.561451 5.373833 1.549507 0.000000 5.210767 2.490871 4.413843 3.124581 6.602702 5.400517 1.549838 2.591250 0.000000 6.968649 2.428406 4.702519 4.427284 7.049681 6.496028 1.556067 2.518880 2.530520 0.000000 5.233757 3.732808 5.511574 3.747667 7.576603 6.051137 2.597318 1.415439 2.954238 3.513334 0.000000 5.676302 2.932545 4.396222 3.654523 6.402897 5.484971 2.562992 1.419336 3.894751 3.168901 2.434136 0.000000 3.959801 1.366411 1.378113 1.383165 3.575435 2.748045 2.561385 3.152796 3.163008 3.765491 4.195941 3.456499 0.000000 5.702835 4.886069 6.441360 4.664748 8.339331 6.744280 3.894678 2.460001 4.364318 4.681152 1.413927 2.813093 5.212632 0.000000 6.110302 4.303194 5.512956 4.588174 7.284495 6.237670 3.871493 2.463816 5.049016 4.428305 2.819356 1.410472 4.635009 2.438988 0.000000 6.130247 5.124487 6.450886 5.035273 8.216377 6.836899 4.400963 2.853189 5.245610 5.062103 2.452469 2.448246 5.404680 1.412211 1.414619 0.000000 3.967303 3.550442 1.365726 2.743781 1.364366 1.395811 4.871591 5.303962 5.336716 5.972563 6.258814 5.283725 2.313067 7.062151 6.209994 7.049111 0.000000 6.413839 5.028690 2.852902 5.102619 1.472007 3.733591 6.517377 7.127631 7.176095 7.190690 8.302107 6.857655 4.229033 9.113803 7.815296 8.904154 2.503461 0.000000 1.823699 3.546658 2.705382 1.347234 3.518482 1.340210 4.282895 4.370007 4.379915 5.746102 4.866074 4.699368 2.281954 5.585782 5.438593 5.852208 2.282384 4.784872 0.000000 7.452011 6.565084 4.359198 6.493071 2.469678 4.780716 8.052892 8.633578 8.674654 8.712414 9.785910 8.307554 5.725229 10.546511 9.185652 10.280876 3.778376 1.537238 5.987982 0.000000 5.712585 2.680187 4.404196 3.581150 6.525665 5.583793 2.179953 3.532071 1.104496 2.769088 4.045642 4.715982 3.368242 5.458113 5.971551 6.288127 5.365857 6.973327 4.736649 8.436910 0.000000 5.925941 3.451394 5.491410 4.073322 7.695287 6.414432 2.199166 2.888362 1.104376 2.754192 2.845028 4.272452 4.215310 4.198140 5.272706 5.249203 6.415895 8.264378 5.314979 9.769338 1.784896 0.000000 4.213180 2.801001 4.268992 2.494799 6.260199 4.747728 2.195241 2.836014 1.101255 3.499394 2.965199 4.112712 2.980940 4.276780 5.139666 5.214336 4.943712 7.038630 3.613369 8.491484 1.793396 1.800627 0.000000 7.492725 3.399042 5.716931 5.120718 8.071864 7.342407 2.189211 2.754621 2.790128 1.102356 3.355407 3.536293 4.671178 4.443447 4.582912 4.968200 6.941020 8.272359 6.465984 9.798780 3.164944 2.558182 3.790914 0.000000 7.395248 2.691032 4.777842 4.812987 7.065418 6.720473 2.205363 3.494835 2.748596 1.106677 4.462978 4.172044 4.009730 5.709834 5.484594 6.146408 6.080454 7.081446 6.081028 8.569410 2.526731 3.045103 3.777137 1.790258 0.000000 7.396109 2.681633 4.737382 4.809791 7.014676 6.690344 2.211006 2.758572 3.506053 1.105391 3.922887 2.877349 3.989774 4.873224 4.078180 4.944004 6.040085 7.019344 6.066512 8.511704 3.774436 3.790079 4.367884 1.782407 1.802865 0.000000 5.935476 1.022348 2.415305 3.261859 4.684369 4.621778 2.176361 3.237288 3.223270 2.472440 4.563322 3.422161 2.016897 5.677707 4.805487 5.785640 3.771400 4.721692 4.298712 6.241181 3.164615 4.118148 3.701245 3.563409 2.481689 2.471715 0.000000 5.255250 4.069111 5.892468 3.947114 7.961067 6.318456 2.819500 2.182127 2.570029 3.744379 1.094043 3.433124 4.520473 2.166204 3.913042 3.434567 6.609726 8.737349 5.057674 10.224639 3.648473 2.199627 2.503889 3.460977 4.529923 4.406842 4.939958 0.000000 6.017311 2.634622 3.859215 3.779559 5.829527 5.309806 2.748165 2.179591 4.242768 3.132688 3.430055 1.096984 3.201163 3.909902 2.171002 3.438125 4.848195 6.092830 4.761940 7.526879 4.863895 4.783061 4.547239 3.757014 3.987695 2.577632 2.832665 4.344758 0.000000 6.064530 5.834793 7.369515 5.405186 9.209302 7.458441 4.770450 3.447556 4.976562 5.550149 2.175145 3.909073 6.107174 1.096045 3.434854 2.177940 7.911118 10.062666 6.237757 11.480917 6.076567 4.647598 4.797444 5.181235 6.540131 5.836306 6.667900 2.484409 5.005833 0.000000 6.736977 4.950978 5.878849 5.289088 7.449031 6.629228 4.736971 3.452644 6.021005 5.166723 3.915420 2.174651 5.213621 3.434784 1.096115 2.180541 6.516784 7.882249 6.003990 9.166012 6.883614 6.303104 6.123768 5.392269 6.186753 4.623521 5.308422 5.009071 2.494782 4.344668 0.000000 6.769215 6.186556 7.383724 5.968448 9.010608 7.608400 5.496641 3.948974 6.310841 6.113326 3.446589 3.442788 6.396937 2.181742 2.183779 1.095793 7.890683 9.722193 6.659955 11.043275 7.365927 6.265681 6.233226 5.966304 7.206997 5.937724 6.828826 4.338079 4.343846 2.514271 2.517084 0.000000 4.989628 5.548427 3.254537 4.623213 1.021484 2.439816 6.899025 7.274994 7.319744 7.951758 8.186547 7.120142 4.342512 8.873722 7.895722 8.748852 2.029653 2.174112 3.765024 2.582031 7.277297 8.402432 6.858938 8.945888 7.998655 7.947339 5.640397 8.548032 6.620622 9.684813 8.038734 9.481162 0.000000 6.695035 4.791488 2.840018 5.151364 2.115079 4.099503 6.257566 6.749985 7.134305 6.812443 7.994710 6.293086 4.157787 8.726454 7.194275 8.378850 2.816117 1.107080 5.005736 2.188905 7.024331 8.185169 7.096257 7.891587 6.792808 6.484805 4.392690 8.545415 5.432725 9.725114 7.151977 9.163874 2.884960 0.000000 6.680546 4.743228 2.797625 5.119409 2.112158 4.090985 6.224014 7.055884 6.777486 6.777953 8.259208 6.942897 4.117072 9.207658 8.042784 9.119829 2.795165 1.106465 4.987349 2.189456 6.421312 7.858806 6.736326 7.868437 6.512187 6.686496 4.327959 8.602822 6.174804 10.157909 8.210721 10.014823 2.904017 1.773030 0.000000 7.477374 7.015882 4.780818 6.751255 2.750938 4.888525 8.485455 9.148410 8.927963 9.217604 10.235623 8.963496 6.099836 11.054530 9.882839 10.900839 4.053896 2.195441 6.135464 1.105565 8.617983 10.031268 8.672068 10.293639 9.007933 9.132729 6.758620 10.576625 8.252579 11.942202 9.947828 11.687816 2.622952 3.113673 2.552279 0.000000 7.488492 7.048700 4.805533 6.774624 2.752036 4.893991 8.510009 8.911154 9.204415 9.243337 10.019982 8.463566 6.127027 10.651211 9.196453 10.280486 4.067381 2.196098 6.148992 1.105810 9.081157 10.291421 8.956966 10.311526 9.215494 8.984564 6.800855 10.528499 7.706140 11.570735 9.082356 10.957561 2.599639 2.552944 3.114419 1.794364 0.000000 8.450356 7.041245 4.992690 7.280395 3.424692 5.762265 8.533736 9.181247 9.226023 9.019423 10.408689 8.802613 6.369829 11.193764 9.712483 10.884188 4.644688 2.177998 6.908246 1.103481 8.925282 10.304667 9.155313 10.119368 8.805929 8.742861 6.570900 10.871932 7.934844 12.168579 9.640814 11.657056 3.666228 2.521117 2.523304 1.785038 1.784420 0.000000 C14H18ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.63629999999984 AuxInfo=1/0/N:20,9,10,18,16,14,15,11,12,8,19,17,13,7,1,5,6,4,3,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:38ClNN2N2NN2CC3CCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s8;s8;s2s3s4;s11;s12;s14s15;s3s5s6;s5;s1s4s6;s18;s9;s9;s9;s10;s10;s10;s2;s11;s12;s14;s15;s16;s5;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4235574 0.1825290 0.1577769 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64734 LenC2= 11222 LenP2D= 35374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.95D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1276.57179751462 -1276.63034982391 -0.058552309292 -1276.91858693031 -0.288237106398 -1276.93368377112 -0.015096840808 -1276.95653423002 -0.022850458901 -1276.95943435407 -0.002900124050 -1276.95956712096 -0.000132766884 -1276.95959381852 -0.000026697562 -1276.95959999242 -0.000006173903 -1276.95965890948 -0.000058917064 -1276.95965920294 -0.000000293453 -1276.95965912035 0.000000082585 -1276.95965947096 -0.000000350611 -1276.95965948833 -0.000000017364 -1276.95965948992 -0.000000001595 -1276.95965949004 -0.000000000121 -1276.95965949007 -0.000000000030 -1276.95965949 17 1.271686826780e+03 -6.275522164728e+03 2.085962690144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085245. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.95D+02 8.76D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.49D+02 3.33D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 6.97D-01 1.71D-01. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 7.40D-04 4.17D-03. 72 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.06D-07 2.67D-05. 11 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.02D-11 2.67D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.71D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.874 -23.061 195.034 10.866 1.875 159.959 397.999 -52.269 373.060 36.956 -0.725 288.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3247S 2017-10-15T20:36:24.000+02:00 -100.68997 -14.03216 -14.03074 -14.00361 -14.00148 -14.00044 -10.01545 -10.01471 -10.01365 -9.96606 -9.94323 -9.91194 -9.90487 -9.90186 -9.90096 -9.90055 -9.90039 -9.89958 -9.89870 -9.88293 -9.16905 -6.99489 -6.98163 -6.98016 -0.95729 -0.89310 -0.87084 -0.82104 -0.80713 -0.77165 -0.74955 -0.72466 -0.69998 -0.66991 -0.66270 -0.63033 -0.60700 -0.60274 -0.57344 -0.56063 -0.53885 -0.52366 -0.52051 -0.48721 -0.46167 -0.46007 -0.43298 -0.43154 -0.41963 -0.41360 -0.40530 -0.39383 -0.39106 -0.38649 -0.36967 -0.35982 -0.35660 -0.35174 -0.34869 -0.34217 -0.34157 -0.32957 -0.32564 -0.31654 -0.31422 -0.30910 -0.30501 -0.29131 -0.29073 -0.25807 -0.24812 -0.22415 -0.22085 -0.21886 -0.21432 -0.20854 -0.20646 -0.05709 -0.04367 -0.03367 -0.03148 -0.00266 0.05936 0.06688 0.07237 0.08130 0.09108 0.09685 0.09962 0.10218 0.10950 0.11933 0.12084 0.12355 0.13327 0.14100 0.14602 0.15129 0.15776 0.16189 0.16405 0.16724 0.17538 0.18350 0.18867 0.19068 0.19115 0.19823 0.20141 0.20595 0.21879 0.22775 0.23419 0.25132 0.25346 0.25570 0.25839 0.26253 0.26582 0.27053 0.27579 0.27963 0.28554 0.29040 0.30181 0.30367 0.31500 0.32372 0.33514 0.33917 0.34149 0.34705 0.35384 0.35846 0.37015 0.37505 0.37731 0.38303 0.38806 0.39853 0.40499 0.40566 0.41303 0.42114 0.42365 0.43434 0.43659 0.44768 0.45408 0.46805 0.48463 0.48956 0.50022 0.50670 0.51916 0.53461 0.55168 0.56664 0.58096 0.59461 0.59939 0.60229 0.60928 0.62045 0.63414 0.63574 0.64327 0.67020 0.68070 0.69823 0.70665 0.71514 0.72106 0.73905 0.74523 0.75464 0.76471 0.78106 0.80054 0.81211 0.82691 0.86206 0.87124 0.88256 0.89128 0.91581 0.92871 0.93554 0.94600 0.96215 0.97962 1.00795 1.03388 1.03957 1.05333 1.05572 1.06797 1.07359 1.08714 1.09321 1.10272 1.11363 1.12564 1.14961 1.15069 1.17096 1.19872 1.20800 1.22341 1.26122 1.27732 1.30386 1.34129 1.35326 1.39965 1.41899 1.45032 1.49380 1.52444 1.60244 5.88982 5.91198 5.92048 8.85027 22.33168 22.40763 22.44544 22.45388 22.52035 22.54801 22.56472 22.59705 22.61306 22.63524 22.65610 22.69204 22.70041 22.78751 31.46991 31.49880 31.51500 31.54410 31.58108 217.75560 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.025181 -0.387557 -0.125688 -0.001975 -0.329372 -0.014798 0.160087 0.518000 -0.748830 -0.751135 -0.400195 -0.388953 0.098432 -0.239523 -0.245660 -0.244031 0.074688 -0.307739 -0.273880 -0.714241 0.218052 0.206119 0.281646 0.244190 0.216474 0.231225 0.324219 0.238113 0.234761 0.222580 0.222796 0.227026 0.335428 0.231911 0.233588 0.225173 0.223527 0.230723 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 Cl N N N N N C C C C C C C C C C C C C C -0.025181 -0.063338 -0.125688 -0.001975 0.006055 -0.014798 0.160087 0.518000 -0.043014 -0.059246 -0.162082 -0.154192 0.098432 -0.016944 -0.022863 -0.017005 0.074688 0.157760 -0.273880 -0.034817 0.00000 5.55771884e-01 -1.94105916e+00 1.35814140e-01 2.42874498e+02 -2.30612589e+01 1.95034180e+02 1.08659533e+01 1.87490066e+00 1.59958888e+02 -10.4319 -6.9770 -5.6836 -0.0018 0.0004 0.0010 15.6631 23.0170 27.8900 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3159 22.9088 27.7966 34.5107 80.9563 88.6067 104.3150 124.2742 167.3619 171.2424 202.9610 212.9746 224.8984 249.7074 265.2561 266.2945 290.7245 295.3488 312.8268 334.8788 348.2598 391.8794 401.3585 411.1276 474.5114 518.7011 540.6781 549.4990 557.8506 575.8885 616.7471 619.5099 644.1684 700.8936 704.7005 710.1767 714.8936 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