Gaussian 09 GINC-KIMIK2069 CBGUSER 000192288 EM64L-G09RevD.01 19-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 341.66719999999975 0 1 AuxInfo=1/0/N:22,24,25,21,10,11,16,19,9,23,17,13,18,15,12,14,20,1,8,4,6,7,5,3,2/E:(5,6)/CRV:2.3,3.3,4.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:39ClOO1N2NN2NN2CCCC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;;;;s9;s9s10;s4s6s9;s5;s2s4;s8s13s14;s7s13;s5;s17;s5s8;s3s7s18;s17;s7;s1s18;s21;s23s24;s9;s10;s10;s11;s11;s16;s16;s19;s21;s22;s22;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15393.inp" -scrdir="/scratch/" chk=000192288.chk nprocshared=4 mem=3GB #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 000192288 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 35 16 16 14 14 14 14 14 12 12 12 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 2 2 0 0 0 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 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 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 R40 R41 R42 R43 1 2 2 3 4 4 5 5 5 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 13 13 14 16 16 17 17 18 18 19 21 21 22 22 22 23 24 24 25 23 6 14 20 12 14 13 17 19 12 16 20 22 15 19 10 11 12 26 11 27 28 29 30 15 16 15 31 32 18 21 20 23 33 24 34 35 36 37 25 25 38 39 1.7126 1.3754 1.4375 1.2179 1.4315 1.3226 1.4069 1.4352 1.4271 1.3476 1.4798 1.4034 1.4846 1.4073 1.3389 1.527 1.5269 1.4698 1.1044 1.5094 1.0884 1.0908 1.0906 1.0883 1.4032 1.4909 1.4382 1.1215 1.1191 1.4099 1.405 1.5057 1.4048 1.0815 1.3969 1.0905 1.103 1.1041 1.1087 1.3979 1.3968 1.0927 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 6 12 13 13 17 2 16 16 20 15 10 10 11 11 12 9 9 11 11 27 9 9 10 10 29 4 4 6 5 5 15 2 2 4 8 8 13 7 7 7 13 13 31 5 5 18 17 17 20 5 5 8 3 3 7 17 17 24 7 7 7 35 35 36 1 1 18 21 21 25 23 23 24 2 4 5 5 5 6 7 7 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 14 14 17 19 19 12 20 22 22 19 12 26 12 26 26 27 28 27 28 28 29 30 29 30 30 6 9 9 15 16 16 4 15 15 13 14 14 13 31 32 31 32 32 18 21 21 20 23 23 8 33 33 7 18 18 24 34 34 35 36 37 36 37 37 18 25 25 25 38 38 24 39 39 106.7128 105.2966 124.5117 106.9284 128.5596 107.2542 121.4112 115.7368 118.5753 106.8325 119.8429 118.2184 119.9456 118.2901 112.0248 118.7722 119.2827 120.2198 119.4197 110.7161 119.3057 118.7747 119.3788 120.184 110.746 110.7184 121.2067 128.0747 105.8408 121.7499 132.3987 110.0153 114.6725 135.3097 110.0844 122.7222 127.1856 110.4272 109.9123 109.1674 110.2727 110.8132 106.1554 120.3637 118.4054 121.216 124.5343 117.478 117.7136 110.3134 123.0044 126.6723 120.5701 121.0645 118.2398 119.5324 120.5632 119.8978 109.4083 111.9669 110.3734 108.9408 107.8506 108.1982 119.1729 118.7436 122.0832 120.5115 119.6752 119.8113 119.1411 120.24 120.6171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 14 6 6 14 14 12 12 17 17 19 19 13 13 19 19 13 13 17 17 2 2 20 20 20 22 22 22 16 16 22 22 16 16 16 20 20 20 19 19 15 15 12 12 26 26 12 12 26 26 10 10 11 11 26 26 27 27 28 28 5 5 16 16 5 5 5 15 15 15 2 2 4 4 5 5 21 21 5 5 18 18 17 17 23 23 17 17 20 20 17 17 34 34 1 1 18 18 21 21 38 38 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 6 14 14 12 12 14 14 13 13 13 13 17 17 17 17 19 19 19 19 12 12 16 16 16 16 16 16 20 20 20 20 22 22 22 22 22 22 15 15 19 19 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 16 16 15 15 15 15 18 18 18 18 21 21 21 21 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 12 4 15 6 9 2 15 15 16 15 16 18 21 18 21 8 33 8 33 4 9 13 31 32 13 31 32 3 18 3 18 35 36 37 35 36 37 13 14 5 33 27 28 27 28 29 30 29 30 4 6 4 6 4 6 29 30 29 30 8 14 8 14 7 31 32 7 31 32 8 13 8 13 20 23 20 23 24 34 24 34 3 7 3 7 1 25 1 25 25 38 25 38 24 39 24 39 23 39 23 39 -0.3308 0.0125 -179.496 -0.5123 179.661 0.2896 179.6545 -179.9784 1.0671 -0.1855 -179.14 -37.9686 140.6456 142.2848 -39.101 0.0804 179.0052 179.8622 -1.213 0.5239 -179.6644 -56.1968 -178.078 65.868 100.2295 -21.6517 -137.7057 167.8155 -16.2149 12.0345 -171.996 75.7045 -45.1726 -165.7711 -127.1668 111.9561 -8.6423 -0.1821 178.8667 0.0602 -178.8156 140.4539 0.0443 -2.5337 -142.9433 -0.1594 -140.6659 143.119 2.6126 -144.5396 35.6664 145.9485 -33.8455 0.5565 -179.2375 -142.9342 -0.0214 0.0481 142.9609 0.2289 -178.7667 179.025 0.0295 66.0714 -172.2602 -55.0194 -112.5666 9.1018 126.3426 -154.7604 24.1183 25.8962 -155.2251 -9.7127 176.4544 171.7126 -2.1203 -177.5358 1.5308 1.0661 -179.8673 -126.1848 57.8665 47.6347 -128.314 -178.3195 1.473 7.4178 -172.7898 0.721 -179.8036 -178.3519 1.1235 -179.9704 -0.4621 0.2363 179.7446 -1.3599 179.1337 179.1653 -0.3411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 234 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 39 39 39 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= 16653 NPrTT= 85644 LenC2= 13611 LenP2D= 42758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.09D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00524 0.00878 0.01055 0.01170 0.01249 0.01433 0.01539 0.01644 0.01731 0.01753 0.01788 0.01795 0.01831 0.01835 0.01938 0.02069 0.02081 0.02121 0.02126 0.02130 0.02174 0.02387 0.02477 0.02967 0.02987 0.03233 0.03421 0.03697 0.04316 0.04580 0.05121 0.06352 0.07248 0.07488 0.07584 0.09526 0.09697 0.10403 0.10492 0.10555 0.15258 0.15786 0.15934 0.15994 0.15999 0.16004 0.16008 0.16025 0.16266 0.17259 0.17534 0.19039 0.19935 0.21693 0.22253 0.23757 0.24037 0.24209 0.24595 0.24796 0.24892 0.25018 0.25044 0.25080 0.25856 0.26115 0.26513 0.27799 0.29255 0.30055 0.31017 0.31662 0.31748 0.31912 0.32007 0.32765 0.33131 0.33245 0.33319 0.33379 0.34164 0.34510 0.34608 0.34614 0.34734 0.34757 0.34784 0.34998 0.35123 0.35832 0.36047 0.38022 0.38559 0.39275 0.39955 0.40436 0.41922 0.42648 0.43345 0.43903 0.44205 0.45054 0.45472 0.46002 0.46357 0.50334 0.52490 0.55594 0.61197 0.91592 RFO step: Lambda=-9.82145270D-08. 1 2 0.00091141 0.00000059 0.00000052 0.00000004 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 R40 R41 R42 R43 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 A67 A68 A69 A70 A71 A72 A73 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.43059 2.79098 2.68315 2.39621 2.66455 2.51723 2.65626 2.71280 2.65683 2.56564 2.80708 2.62315 2.78831 2.67127 2.52630 2.92600 2.92394 2.78712 2.06373 2.88034 2.06594 2.06603 2.06610 2.06599 2.65794 2.83888 2.73595 2.07668 2.09125 2.70139 2.67421 2.88405 2.68240 2.05352 2.65878 2.06743 2.08709 2.08991 2.07958 2.65950 2.66810 2.06770 2.06564 1.84895 1.81867 2.18069 1.86974 2.22929 1.79142 2.11102 2.06043 2.09079 1.83827 2.09952 2.05071 2.10085 2.05319 1.96197 2.04105 2.03238 2.07479 2.05586 2.01198 2.03253 2.04168 2.05526 2.07430 2.01179 2.00822 2.12409 2.15087 1.83520 2.07909 2.36730 1.95750 2.04776 2.27792 1.93035 2.12728 2.22555 1.91251 1.89751 1.91337 1.91826 1.93366 1.88805 2.10175 2.05906 2.12207 2.14410 2.03233 2.09648 1.95121 2.14175 2.18922 2.14606 2.08912 2.04800 2.09169 2.08837 2.10256 1.92274 1.93458 1.88601 1.89964 1.91331 1.90747 2.10282 2.03790 2.14213 2.09592 2.09631 2.09043 2.08051 2.09116 2.11149 -0.00261 0.00165 -3.14057 -0.00196 3.13926 0.00003 -3.14083 -3.06046 0.13253 -0.00251 -3.09271 -0.70650 2.40947 2.53622 -0.63100 0.00386 3.09969 3.05875 -0.12860 0.00288 -3.13834 -1.13618 3.05017 0.98947 1.78645 -0.31038 -2.37108 2.97790 -0.16155 0.05903 -3.08041 1.14277 -0.96082 -3.05054 -2.21516 1.96444 -0.12529 0.00175 -3.14080 -0.00342 -3.09776 2.46187 -0.01619 -0.03936 -2.51742 0.01432 -2.46454 2.52197 0.04311 -2.50925 0.63194 2.55981 -0.58218 0.02182 -3.12017 -2.57067 -0.00149 0.00092 2.57010 0.00053 -3.14004 3.07789 -0.06267 1.13967 -3.05939 -0.97376 -1.93094 0.15318 2.23881 -3.07103 0.06943 0.06980 -3.07292 -0.23118 3.06408 2.93698 -0.05094 -3.10586 -0.00027 0.00979 3.11538 -2.13055 1.00897 0.85193 -2.29173 -3.06352 0.04917 0.22729 -2.94320 0.03619 -3.14016 -3.06909 0.03774 3.10796 -0.02619 -0.00574 -3.13989 -0.03827 3.09580 3.13797 -0.01115 -0.00004 -0.00002 -0.00004 -0.00014 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00006 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 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0.00015 0.00013 -0.00005 -0.00013 -0.00027 -0.00036 -0.00031 -0.00027 -0.00039 -0.00005 -0.00002 -0.00014 -0.00067 -0.00058 -0.00109 -0.00100 -0.00017 0.00038 -0.00037 0.00018 -0.00028 -0.00009 -0.00008 0.00010 -0.00010 -0.00028 -0.00066 -0.00083 -0.00064 -0.00010 -0.00012 0.00041 -0.00010 0.00021 -0.00028 0.00003 0.00045 0.00035 -0.00007 -0.00017 0.00017 0.00027 -0.00014 -0.00004 -0.00008 -0.00009 -0.00007 -0.00017 0.00008 -0.00005 0.00005 -0.00003 0.00002 0.00000 -0.00006 0.00008 -0.00008 -0.00006 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00007 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00004 0.00009 0.00001 0.00003 0.00011 -0.00002 -0.00013 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00009 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00013 -0.00006 0.00003 0.00009 -0.00011 -0.00001 -0.00001 -0.00008 0.00012 0.00006 -0.00009 0.00005 -0.00008 0.00004 0.00005 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00005 -0.00006 -0.00004 -0.00004 0.00008 -0.00004 -0.00003 0.00007 -0.00003 0.00008 0.00001 -0.00007 0.00011 -0.00010 0.00010 -0.00004 -0.00006 0.00004 -0.00006 -0.00003 -0.00007 0.00010 -0.00001 -0.00001 0.00003 -0.00001 0.00006 0.00008 -0.00015 -0.00001 0.00011 0.00008 0.00003 -0.00004 -0.00016 -0.00013 0.00001 0.00012 0.00001 -0.00007 0.00006 -0.00008 0.00008 0.00000 -0.00022 0.00070 0.00015 0.00072 0.00063 -0.00085 -0.00021 0.00024 0.00041 0.00044 0.00061 0.00005 0.00024 -0.00019 0.00000 -0.00061 -0.00009 -0.00040 0.00011 -0.00030 -0.00020 -0.00056 -0.00050 -0.00043 -0.00001 0.00005 0.00012 0.00058 0.00092 0.00003 0.00037 -0.00196 -0.00206 -0.00198 -0.00141 -0.00151 -0.00142 -0.00020 -0.00015 0.00050 -0.00004 -0.00008 -0.00011 -0.00012 -0.00014 -0.00008 -0.00015 -0.00001 -0.00007 -0.00021 -0.00031 -0.00021 -0.00030 -0.00022 -0.00032 0.00010 0.00006 0.00013 0.00009 -0.00016 -0.00021 -0.00036 -0.00041 -0.00041 -0.00038 -0.00048 -0.00018 -0.00015 -0.00025 0.00023 0.00029 -0.00043 -0.00037 -0.00025 0.00018 -0.00045 -0.00002 -0.00013 -0.00005 0.00006 0.00015 -0.00014 -0.00047 -0.00058 -0.00091 -0.00028 0.00000 0.00014 0.00041 -0.00008 0.00012 -0.00017 0.00002 0.00025 0.00019 -0.00002 -0.00008 0.00006 0.00012 -0.00013 -0.00007 3.43052 2.79089 2.68308 2.39604 2.66462 2.51719 2.65631 2.71276 2.65685 2.56564 2.80702 2.62324 2.78823 2.67121 2.52631 2.92596 2.92393 2.78709 2.06373 2.88040 2.06591 2.06602 2.06609 2.06598 2.65796 2.83883 2.73604 2.07668 2.09127 2.70150 2.67419 2.88392 2.68238 2.05352 2.65877 2.06742 2.08707 2.08993 2.07960 2.65946 2.66810 2.06771 2.06562 1.84904 1.81868 2.18068 1.86975 2.22930 1.79139 2.11115 2.06037 2.09082 1.83837 2.09941 2.05070 2.10084 2.05310 1.96209 2.04111 2.03229 2.07484 2.05578 2.01202 2.03258 2.04167 2.05526 2.07428 2.01179 2.00820 2.12413 2.15086 1.83520 2.07914 2.36724 1.95746 2.04772 2.27800 1.93031 2.12725 2.22562 1.91248 1.89758 1.91338 1.91819 1.93377 1.88794 2.10185 2.05903 2.12202 2.14413 2.03227 2.09645 1.95115 2.14185 2.18921 2.14605 2.08914 2.04799 2.09175 2.08845 2.10241 1.92273 1.93469 1.88608 1.89966 1.91327 1.90730 2.10269 2.03791 2.14225 2.09593 2.09625 2.09050 2.08043 2.09124 2.11149 -0.00283 0.00235 -3.14042 -0.00124 3.13989 -0.00081 -3.14103 -3.06022 0.13294 -0.00207 -3.09210 -0.70645 2.40971 2.53602 -0.63100 0.00324 3.09960 3.05834 -0.12849 0.00258 -3.13854 -1.13674 3.04967 0.98904 1.78645 -0.31033 -2.37096 2.97848 -0.16063 0.05906 -3.08004 1.14081 -0.96288 -3.05252 -2.21657 1.96293 -0.12670 0.00155 -3.14095 -0.00292 -3.09780 2.46179 -0.01630 -0.03948 -2.51757 0.01424 -2.46468 2.52197 0.04304 -2.50946 0.63163 2.55961 -0.58249 0.02161 -3.12049 -2.57058 -0.00143 0.00105 2.57019 0.00037 -3.14025 3.07753 -0.06309 1.13926 -3.05977 -0.97423 -1.93113 0.15303 2.23856 -3.07079 0.06973 0.06937 -3.07330 -0.23143 3.06426 2.93653 -0.05097 -3.10599 -0.00032 0.00986 3.11553 -2.13068 1.00851 0.85135 -2.29265 -3.06380 0.04918 0.22743 -2.94279 0.03611 -3.14005 -3.06926 0.03776 3.10821 -0.02601 -0.00575 -3.13997 -0.03821 3.09592 3.13784 -0.01122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000015 0.005926 0.000911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.964322e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 4 5 5 5 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 13 13 14 16 16 17 17 18 18 19 21 21 22 22 22 23 24 24 25 23 6 14 20 12 14 13 17 19 12 16 20 22 15 19 10 11 12 26 11 27 28 29 30 15 16 15 31 32 18 21 20 23 33 24 34 35 36 37 25 25 38 39 1.8154 1.4769 1.4199 1.268 1.41 1.3321 1.4056 1.4355 1.4059 1.3577 1.4854 1.3881 1.4755 1.4136 1.3369 1.5484 1.5473 1.4749 1.0921 1.5242 1.0932 1.0933 1.0933 1.0933 1.4065 1.5023 1.4478 1.0989 1.1066 1.4295 1.4151 1.5262 1.4195 1.0867 1.407 1.094 1.1044 1.1059 1.1005 1.4073 1.4119 1.0942 1.0931 -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 = 0.0001|-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 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 A67 A68 A69 A70 A71 A72 A73 6 12 13 13 17 2 16 16 20 15 10 10 11 11 12 9 9 11 11 27 9 9 10 10 29 4 4 6 5 5 15 2 2 4 8 8 13 7 7 7 13 13 31 5 5 18 17 17 20 5 5 8 3 3 7 17 17 24 7 7 7 35 35 36 1 1 18 21 21 25 23 23 24 2 4 5 5 5 6 7 7 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 14 14 17 19 19 12 20 22 22 19 12 26 12 26 26 27 28 27 28 28 29 30 29 30 30 6 9 9 15 16 16 4 15 15 13 14 14 13 31 32 31 32 32 18 21 21 20 23 23 8 33 33 7 18 18 24 34 34 35 36 37 36 37 37 18 25 25 25 38 38 24 39 39 105.9371 104.2022 124.9443 107.1281 127.7289 102.6411 120.9524 118.0537 119.7935 105.3253 120.2934 117.497 120.3699 117.6389 112.4128 116.9436 116.4469 118.877 117.7919 115.2777 116.4556 116.9798 117.7576 118.8485 115.267 115.0626 121.7015 123.2358 105.1491 119.1231 135.6364 112.1567 117.3278 130.5154 110.6008 121.8844 127.5147 109.5787 108.7191 109.6278 109.9081 110.7906 108.1771 120.4215 117.9757 121.5859 122.8476 116.4441 120.1194 111.7963 122.7134 125.4328 122.9604 119.6977 117.3418 119.8449 119.6547 120.4679 110.1649 110.8433 108.0603 108.8411 109.6248 109.2898 120.4826 116.7631 122.7349 120.0873 120.1099 119.7729 119.2042 119.8147 120.9797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 14 6 6 14 14 12 12 17 17 19 19 13 13 19 19 13 13 17 17 2 2 20 20 20 22 22 22 16 16 22 22 16 16 16 20 20 20 19 19 15 15 12 12 26 26 12 12 26 26 10 10 11 11 26 26 27 27 28 28 5 5 16 16 5 5 5 15 15 15 2 2 4 4 5 5 21 21 5 5 18 18 17 17 23 23 17 17 20 20 17 17 34 34 1 1 18 18 21 21 38 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 6 14 14 12 12 14 14 13 13 13 13 17 17 17 17 19 19 19 19 12 12 16 16 16 16 16 16 20 20 20 20 22 22 22 22 22 22 15 15 19 19 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 16 16 15 15 15 15 18 18 18 18 21 21 21 21 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 12 4 15 6 9 2 15 15 16 15 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.66719999999975 AuxInfo=1/0/N:22,24,25,21,10,11,16,19,9,23,17,13,18,15,12,14,20,1,8,4,6,7,5,3,2/E:(5,6)/CRV:2.3,3.3,4.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:39ClOO1N2NN2NN2CCCC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;;;;s9;s9s10;s4s6s9;s5;s2s4;s8s13s14;s7s13;s5;s17;s5s8;s3s7s18;s17;s7;s1s18;s21;s23s24;s9;s10;s10;s11;s11;s16;s16;s19;s21;s22;s22;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.683418 0.000000 2.877130 5.645593 0.000000 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S 0.74382 1.22402 0.97470 1.00910 1.09424 0.92019 1.80065 1.78571 1.80248 0.22691 0.22803 0.22705 0.90343 0.71434 0.92325 0.86473 0.56929 0.92934 1.13259 0.85892 0.97428 0.91814 1.03286 1.09627 1.23870 0.25566 0.27302 0.45534 1.13244 0.85921 0.97105 0.85163 1.23026 1.13067 1.04862 0.38705 0.32821 0.26677 1.15986 0.83016 0.89484 0.78400 0.91114 1.11481 0.87292 -0.04166 0.28795 0.28123 1.15924 0.83091 0.83111 0.74556 0.98099 1.01373 1.08370 0.11850 0.17335 0.36046 1.16014 0.82981 0.92702 0.78590 0.72762 1.12697 0.93894 -0.00947 0.25925 0.29095 1.15928 0.83099 0.82858 0.69612 0.97309 1.02649 1.05353 0.07982 0.23048 0.22467 1.15985 0.83020 0.89244 0.78007 1.00856 0.98605 0.90038 0.05082 0.16549 0.26636 1.17416 0.81425 0.72909 0.58243 0.84007 0.92160 0.91989 0.05176 0.14927 0.11190 1.17421 0.81436 0.73591 0.58180 0.91280 0.90728 0.86868 0.19789 0.18023 0.10116 1.17421 0.81437 0.73571 0.58173 0.91543 0.90925 0.86486 0.20015 0.18209 0.09793 1.17450 0.81392 0.79278 0.33048 0.93484 0.80426 0.79932 -0.12406 0.11031 0.24090 1.17434 0.81392 0.76043 0.31250 0.84112 0.87924 0.85705 -0.03296 -0.07808 0.14206 1.17448 0.81364 0.79112 0.34764 0.95415 0.74047 0.82708 -0.02299 0.03899 0.20268 1.17420 0.81392 0.74812 0.45865 0.91039 0.85795 0.87194 0.05199 0.05959 0.19234 1.17423 0.81419 0.72271 0.73208 0.94281 0.84357 0.88110 0.22798 0.07946 0.13407 1.17432 0.81389 0.76193 0.34028 0.81213 0.94748 0.83609 -0.00151 -0.20483 0.14879 1.17425 0.81377 0.75091 0.40809 0.90771 0.90647 0.82570 -0.12385 -0.06866 0.17405 1.17440 0.81419 0.77883 0.44066 0.87639 0.85904 0.83548 0.12878 0.14381 0.19609 1.17440 0.81391 0.78442 0.23644 0.85520 0.85115 0.83089 0.05962 0.13525 0.11824 1.17431 0.81405 0.75049 0.54304 0.91842 0.93100 0.79405 0.06679 0.17331 0.22065 1.17423 0.81434 0.73096 0.71460 0.90665 0.86441 0.92056 0.16549 0.14998 0.19476 1.17434 0.81378 0.74649 0.70428 0.92649 0.83534 0.84207 0.07047 -0.00556 0.23528 1.17439 0.81410 0.75711 0.53267 0.91674 0.93112 0.77072 0.03637 0.05711 0.21583 1.17435 0.81405 0.75297 0.52119 0.93432 0.90482 0.79215 0.15752 -0.00249 0.20348 0.50681 0.22259 0.51506 0.23959 0.51165 0.23440 0.51180 0.23553 0.51513 0.24036 0.49799 0.22179 0.50521 0.23074 0.51200 0.20688 0.51463 0.22173 0.51163 0.25343 0.50878 0.23222 0.50084 0.22539 0.51486 0.24044 0.51162 0.22302 -0.9353 1.7193 3.4546 3.9705 -129.1168 -153.6670 -153.6538 -21.2993 -8.8181 -0.4788 16.3624 -8.1878 -8.1746 -21.2993 -8.8181 -0.4788 179.0131 38.4319 43.4358 -12.8017 91.7383 61.6249 48.1299 10.6129 24.9171 11.7218 -11141.2776 -2129.1471 -546.5359 -283.4819 -48.6976 -281.8656 -56.0777 217.0340 -83.7897 -2574.9491 -2252.6355 -468.3225 -4.1680 46.6504 -94.6297 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 0 341.66719999999975 AuxInfo=1/0/N:22,24,25,21,10,11,16,19,9,23,17,13,18,15,12,14,20,1,8,4,6,7,5,3,2/E:(5,6)/CRV:2.3,3.3,4.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:39ClOO1N2NN2NN2CCCC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;;;;s9;s9s10;s4s6s9;s5;s2s4;s8s13s14;s7s13;s5;s17;s5s8;s3s7s18;s17;s7;s1s18;s21;s23s24;s9;s10;s10;s11;s11;s16;s16;s19;s21;s22;s22;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.989095 0.000000 3.114001 6.113898 0.000000 9.445030 2.284075 7.401125 0.000000 5.297167 4.310490 4.015980 4.744883 0.000000 9.405997 1.476925 7.449546 2.335230 5.717328 0.000000 4.170261 3.974430 2.334522 5.586773 3.038892 5.346996 0.000000 7.522770 3.762146 5.756935 3.066554 2.271480 4.810703 4.542442 0.000000 11.563175 3.653850 9.434362 2.519733 7.200122 2.492697 7.510510 5.575363 0.000000 12.353545 4.476313 10.088006 3.846467 8.352566 3.102775 8.209329 6.864846 1.548371 0.000000 12.452902 4.473530 10.483070 3.858231 8.358063 3.089805 8.422020 6.900970 1.547283 1.524210 0.000000 10.092459 2.214099 8.030254 1.410017 5.814648 1.357676 6.062413 4.399701 1.474879 2.622329 2.622380 0.000000 5.698047 2.960892 4.161151 3.817258 1.405631 4.406974 2.441093 2.318540 6.126023 7.195362 7.187265 4.681346 0.000000 8.139364 1.419860 6.193914 1.332063 3.650710 2.312774 4.292599 2.501272 3.576658 4.728060 4.735815 2.164293 2.560193 0.000000 7.069172 2.449404 5.263769 2.525138 2.233256 3.677616 3.595780 1.413574 4.967547 6.148760 6.160147 3.598041 1.406521 1.447803 0.000000 4.951316 3.088256 3.675075 4.695598 2.507593 4.532959 1.485444 3.807374 6.676731 7.546271 7.525011 5.203780 1.502269 3.364312 2.693755 0.000000 4.115929 5.466630 3.555807 6.148545 1.435550 6.923215 3.165955 3.656728 8.569841 9.685392 9.667586 7.155243 2.519558 4.998363 3.626146 2.966695 0.000000 2.815125 5.768375 2.419623 6.861735 2.486473 7.241121 2.490403 4.717492 9.151283 10.107018 10.179650 7.693369 3.078110 5.607835 4.387559 2.862123 1.429514 0.000000 6.560646 4.621929 5.085717 4.346013 1.405932 5.855212 4.247931 1.336862 6.865343 8.123723 8.151423 5.621892 2.261962 3.571128 2.187307 3.681906 2.550987 3.758862 0.000000 3.132809 5.201421 1.268020 6.537833 2.998664 6.610772 1.388114 4.884705 8.641393 9.407250 9.650997 7.194648 3.050690 5.269397 4.287075 2.500890 2.596042 1.526172 4.230508 0.000000 4.617321 6.588863 4.721518 7.021709 2.443223 8.008762 4.550851 4.297022 9.486296 10.710472 10.583983 8.123832 3.669828 5.982510 4.577770 4.224939 1.415132 2.482994 3.051901 3.887817 0.000000 5.122465 3.919605 2.820307 5.674409 4.230982 5.051389 1.475509 5.262052 7.246281 7.683338 8.098459 5.892057 3.418350 4.507173 4.206966 2.538752 4.557452 3.861056 5.234300 2.477774 5.964066 0.000000 1.815393 7.092684 3.026116 8.240934 3.749781 8.563244 3.646652 6.010305 10.525352 11.481961 11.509540 9.061934 4.432822 6.982459 5.754606 4.075614 2.421912 1.419467 4.938244 2.553086 2.804324 4.934497 0.000000 4.077877 7.777591 5.026855 8.380012 3.737113 9.223327 5.261375 5.696794 10.820767 12.013228 11.874694 9.433407 4.872338 7.292298 5.909229 5.132058 2.442101 2.864087 4.438846 4.375803 1.406967 6.687128 2.431687 0.000000 2.752673 7.997605 4.332742 8.923947 4.253295 9.470428 4.898151 6.436051 11.295204 12.368293 12.299352 9.855238 5.184489 7.728899 6.409772 5.070299 2.819379 2.481129 5.231915 3.858663 2.442282 6.255932 1.407344 1.411897 0.000000 12.031971 4.334325 9.872121 2.639181 7.366355 3.398014 8.054115 5.495112 1.092076 2.269693 2.270344 2.143859 6.447360 3.908371 5.160815 7.203699 8.778576 9.492602 6.826177 9.083952 9.593367 7.889533 10.874812 10.966976 11.555343 0.000000 13.245323 5.447621 10.861520 4.555374 9.136253 4.136259 9.090118 7.506664 2.264212 1.093246 2.264476 3.503346 8.048636 5.555723 6.930961 8.487087 10.500072 10.955964 8.794473 10.240669 11.506662 8.523036 12.349610 12.834878 13.226030 2.548243 0.000000 11.851902 4.182948 9.545150 4.078406 8.221630 2.823710 7.694839 6.966453 2.258454 1.093296 2.252217 2.794892 6.994584 4.697664 6.098468 7.165008 9.490201 9.761575 8.149497 8.931673 10.611646 7.017304 11.118399 11.864293 12.097417 3.143979 1.846952 0.000000 12.024676 4.178492 10.231355 4.097626 8.231681 2.800257 8.069745 7.026553 2.257605 2.251855 1.093333 2.795550 6.981357 4.711370 6.118342 7.128153 9.460574 9.887336 8.196316 9.356075 10.398492 7.757555 11.166501 11.630004 11.980242 3.145244 3.157817 2.543173 0.000000 13.402608 5.444395 11.477980 4.573223 9.145791 4.120242 9.414342 7.563684 2.263673 2.264179 1.093274 3.504187 8.037306 5.567825 6.949069 8.455810 10.473266 11.070071 8.838904 10.618369 11.307920 9.150938 12.393857 12.615855 13.117726 2.550241 2.579672 3.157778 1.846899 0.000000 5.805407 2.349031 4.445032 4.324316 3.414807 3.686334 2.112334 4.215868 5.996038 6.754616 6.700639 4.552990 2.142138 3.051455 2.886570 1.098930 4.041438 3.936310 4.400961 3.388379 5.260971 2.570819 5.101360 6.186632 6.116883 6.646927 7.741813 6.317081 6.220897 7.662623 0.000000 4.527486 3.897270 4.022327 5.471208 2.793188 5.295479 2.129685 4.396439 7.441062 8.366584 8.190010 5.983628 2.159088 4.166895 3.422224 1.106639 2.840248 2.692178 4.074424 2.784147 3.885340 3.352317 3.639617 4.613824 4.506627 7.962234 9.343103 8.020396 7.710857 9.075183 1.786350 0.000000 6.853003 5.690320 5.540876 5.220261 2.192914 6.884231 5.082305 2.156969 7.719686 9.005435 9.049018 6.554591 3.299871 4.580344 3.245343 4.649697 2.883137 4.161492 1.086678 4.820310 2.959667 6.103445 5.152522 4.258406 5.214974 7.571017 9.611023 9.082790 9.155604 9.681274 5.440806 4.945125 0.000000 5.709487 6.681398 5.634116 6.785468 2.648886 8.024684 5.265275 3.971714 9.258940 10.575690 10.379867 7.975056 3.892951 5.894228 4.506705 4.728405 2.175207 3.466914 2.773913 4.764452 1.094035 6.638036 3.897486 2.176571 3.435965 9.257669 11.331401 10.588999 10.261404 11.021840 5.680098 4.449229 2.483220 0.000000 5.459341 4.002331 3.630584 6.031711 4.989821 4.987585 2.126133 6.000617 7.339049 7.657696 7.996758 6.025222 4.020498 4.886062 4.799826 2.862217 5.278868 4.526994 6.052903 3.241646 6.650950 1.104439 5.475099 7.311344 6.804908 8.099378 8.554337 6.914165 7.527695 9.064596 2.558860 3.503092 6.979732 7.335797 0.000000 6.073002 3.274315 3.520463 4.840436 4.217434 4.296137 2.135757 4.757511 6.334724 6.742001 7.267096 5.032117 3.280795 3.795775 3.703684 2.797693 4.860778 4.447391 4.970241 3.165691 6.268843 1.105932 5.671786 7.166983 6.918564 6.949609 7.531806 6.095207 7.030717 8.317875 2.655420 3.812487 5.876193 6.797662 1.797716 0.000000 4.888615 4.946630 2.321997 6.558556 4.785811 6.031991 2.096410 5.929226 8.132975 8.500288 9.030972 6.818726 4.221508 5.434550 5.034699 3.445499 4.922828 4.035930 5.768687 2.515323 6.300654 1.100466 4.947311 6.889029 6.316686 8.741905 9.276556 7.795832 8.735262 10.090141 3.637585 4.162047 6.517787 7.059554 1.802003 1.799501 0.000000 4.925910 8.676285 6.082505 9.135662 4.614242 10.096577 6.342837 6.380906 11.586435 12.839263 12.638311 10.236202 5.792453 8.115694 6.728808 6.134594 3.435472 3.958252 5.117329 5.468122 2.172874 7.774770 3.424062 1.094181 2.173693 11.671217 13.646709 12.749340 12.410565 13.326547 7.165922 5.569307 4.774117 2.510867 8.390339 8.232763 7.980752 0.000000 2.849004 9.014359 5.036459 10.002179 5.345673 10.484546 5.791480 7.523809 12.356251 13.415204 13.330645 10.910747 6.247874 8.796561 7.492557 6.031573 3.912125 3.461177 6.308649 4.716122 3.438242 7.096289 2.169145 2.185659 1.093089 12.632520 14.285772 13.122168 12.978252 14.152110 7.046593 5.399369 6.238493 4.347571 7.581881 7.834987 7.077964 2.517931 0.000000 0.5348579 0.0947143 0.0845538 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= 266 266 266 266 266 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 16653 NPrTT= 85644 LenC2= 13539 LenP2D= 42441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.50D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 265 265 265 265 267 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1538.52882854648 -1537.88716622697 0.641662319514 -1538.51390400924 -0.626737782274 -1538.79320193082 -0.279297921575 -1538.86853074044 -0.075328809623 -1538.90482662112 -0.036295880685 -1538.90696953214 -0.002142911013 -1538.90768189744 -0.000712365301 -1538.90778698763 -0.000105090186 -1538.90780587094 -0.000018883311 -1538.90791889006 -0.000113019128 -1538.90792413697 -0.000005246903 -1538.90792044816 0.000003688803 -1538.90792562725 -0.000005179088 -1538.90792579445 -0.000000167197 -1538.90792580076 -0.000000006315 -1538.90792580126 -0.000000000495 -1538.90792580129 -0.000000000034 -1538.90792580131 -0.000000000019 -1538.90792580 19 1.533450735690e+03 -8.075216707762e+03 2.768661491390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267448 IEndB= 267448 NGot= 402653184 MDV= 402484459 LenX= 402484459 LenY= 402402222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.67975056e-01 6.76415547e-01 1.35915164e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 8 8 7 7 7 7 7 6 6 6 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 -0.025307046 -0.043109645 0.001837744 -0.031611036 0.006675458 -0.002109146 -0.030271638 -0.031135344 -0.056751055 0.006132893 0.005465717 -0.001096977 0.005817796 0.003873242 -0.004520123 0.049592759 -0.028529842 0.003826331 0.008309967 0.001561917 -0.008297422 -0.000615367 0.009397636 -0.003539185 -0.008372126 0.010814380 -0.000450945 0.008906851 -0.008239858 -0.012437379 0.007991773 -0.007525380 0.013218764 -0.023468825 0.018178625 -0.001907643 0.003758260 0.003256709 -0.001752648 0.003908954 -0.002573932 0.001374774 -0.008528542 0.010171168 -0.001935627 -0.001968837 -0.004655672 0.018641299 0.010646864 0.006927508 -0.000192812 0.005811758 -0.000900982 0.002928326 0.004566904 -0.018088779 0.010033270 0.039103578 0.018383289 0.044302649 0.002589916 0.006908572 -0.000430417 -0.004403508 -0.007377718 -0.002703588 0.007962983 0.026622791 0.001675706 -0.005260303 0.010299314 0.002057268 -0.008724954 -0.000846320 0.002174312 -0.001768896 -0.007938779 0.000128156 0.003728953 0.005522302 0.001423880 -0.005990722 -0.001643261 0.002447054 -0.005886473 -0.001852078 -0.002670131 0.003857750 0.005468281 -0.001401452 -0.012661522 0.004678279 -0.006358324 0.002127677 0.000573622 -0.005647316 -0.001670251 0.002199619 -0.002045201 0.002437325 0.001477277 0.000777231 0.001753141 -0.000466250 0.000922044 -0.000064923 0.002420058 0.002045336 -0.000781076 0.004410821 0.005298739 -0.000802504 0.000746714 0.000662665 -0.000847555 -0.001149461 0.000471843 0.056751055 0.013335588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1538.92981133441 -1538.92984233655 -0.000031002137 -1538.92984200240 0.000000334149 -1538.92984260271 -0.000000600313 -1538.92984274165 -0.000000138942 -1538.92984276564 -0.000000023993 -1538.92984276707 -0.000000001430 -1538.92984276716 -0.000000000090 -1538.92984276722 -0.000000000057 -1538.92984277 9 1.532716194583e+03 -8.020222782737e+03 2.741573860537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267448 IEndB= 267448 NGot= 402653184 MDV= 402484459 LenX= 402484459 LenY= 402402222 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716790 -18.858013 -18.748104 -14.099597 -14.060062 -14.055414 -14.020212 -14.019715 -10.020944 -10.015832 -9.999000 -9.996088 -9.982462 -9.980347 -9.979732 -9.973115 -9.967561 -9.964955 -9.948510 -9.947428 -9.945361 -9.933915 -9.930506 -9.913765 -9.913589 -9.195751 -7.021872 -7.007841 -7.006964 -1.057641 -0.979571 -0.963239 -0.880404 -0.870436 -0.863235 -0.830026 -0.816199 -0.782929 -0.782546 -0.743094 -0.730523 -0.699695 -0.679675 -0.657391 -0.631304 -0.618850 -0.613137 -0.587491 -0.551297 -0.547775 -0.539956 -0.535636 -0.519453 -0.501215 -0.492989 -0.473363 -0.463276 -0.457901 -0.456262 -0.440316 -0.438508 -0.431895 -0.425804 -0.414739 -0.413287 -0.410028 -0.395680 -0.389612 -0.383252 -0.379066 -0.367926 -0.364441 -0.356065 -0.349434 -0.343577 -0.339338 -0.334810 -0.323350 -0.316296 -0.300923 -0.291446 -0.281564 -0.278939 -0.275631 -0.260041 -0.250031 -0.247529 -0.242873 -0.239273 -0.225855 -0.219722 -0.217563 -0.100555 -0.091086 -0.079473 -0.042665 -0.032387 -0.029431 -0.027311 -0.009571 0.038830 0.053607 0.071696 0.074443 0.080419 0.085226 0.087037 0.092145 0.096894 0.098582 0.109680 0.112183 0.112788 0.115527 0.117530 0.125230 0.126231 0.130300 0.134871 0.147443 0.155780 0.164948 0.170076 0.175548 0.181364 0.193767 0.197214 0.205193 0.208478 0.214233 0.217803 0.228313 0.230826 0.232318 0.240674 0.246434 0.251608 0.261072 0.265048 0.269031 0.270149 0.275792 0.276597 0.285307 0.288658 0.289407 0.298023 0.306961 0.312422 0.313612 0.322785 0.326737 0.331766 0.333878 0.337970 0.341267 0.347173 0.353257 0.357345 0.364739 0.371068 0.375116 0.379533 0.383296 0.389231 0.399440 0.401237 0.410327 0.416360 0.423347 0.425928 0.427776 0.437879 0.441250 0.446495 0.452845 0.458151 0.459420 0.471773 0.475692 0.482582 0.486807 0.505077 0.517509 0.518415 0.526544 0.541347 0.547036 0.550242 0.578677 0.581112 0.588130 0.592622 0.599040 0.603636 0.624001 0.636476 0.643581 0.652946 0.664935 0.669720 0.675517 0.685228 0.697537 0.705066 0.721788 0.754028 0.763311 0.767489 0.790714 0.826148 0.828943 0.839578 0.844699 0.863382 0.886610 0.891768 0.902803 0.906303 0.910543 0.920755 0.936270 0.942616 0.952251 0.967853 0.981730 1.003007 1.017971 1.024127 1.056619 1.061168 1.089450 1.096176 1.102406 1.108006 1.114120 1.128001 1.144415 1.150986 1.159202 1.164192 1.178123 1.193942 1.222383 1.228302 1.235179 1.241285 1.315846 1.340439 1.361215 1.408691 1.455265 1.459278 1.484329 1.497700 1.709607 1.762385 5.876023 5.900157 5.921462 8.834890 22.246671 22.364531 22.437184 22.463882 22.508790 22.533629 22.536075 22.545376 22.565390 22.581970 22.599564 22.617196 22.631894 22.640724 22.666592 22.711268 22.751745 31.453334 31.477821 31.484776 31.538644 31.542595 41.486886 41.556558 217.742016 137.016821 29.115670 29.117213 22.043729 22.047572 22.046268 22.045463 22.046550 15.956278 15.952237 15.955272 15.955414 15.954327 15.953170 15.953940 15.956564 15.952471 15.953114 15.955326 15.954142 15.954418 15.957055 15.956566 15.957763 15.957105 21.398213 20.478694 20.497505 20.498231 2.296287 1.825791 2.388604 2.049899 2.257875 1.910525 1.967492 1.919420 1.811532 2.196513 1.818698 1.716405 2.053094 1.697699 1.683284 1.707800 1.658708 1.761239 1.629087 1.664125 1.334616 1.843712 1.602341 1.614435 1.554487 1.358870 1.396115 1.275599 1.323030 1.305754 1.395256 1.415099 1.417849 1.632647 1.483284 1.536627 1.601884 1.698230 1.279633 1.332824 1.682645 1.481087 1.588654 1.316430 1.856536 1.623852 1.642987 1.140801 1.440643 1.610856 1.664632 2.102267 2.081004 1.842084 1.414301 1.588307 1.480012 1.944894 1.815966 1.964441 1.861916 2.124680 2.085645 1.844937 1.730713 1.722685 2.018732 2.240790 2.080682 2.303179 2.908377 2.069463 1.845313 1.821417 1.420283 1.720977 1.187068 1.883392 1.320427 1.436878 1.344617 1.696536 1.375189 1.424023 1.487151 1.362846 1.472999 1.501066 1.576838 1.334183 1.986634 1.462367 1.408080 1.518280 1.581318 1.177982 1.338809 1.520838 1.655151 1.578202 1.726559 1.030071 1.568901 1.496202 1.633642 1.482242 1.676993 1.888715 1.566974 1.559315 1.690072 1.421538 1.218226 0.951814 1.655008 1.442407 1.732876 1.790190 1.979336 1.598059 1.734265 2.320097 1.981522 1.462396 2.234867 1.603500 1.777206 2.129095 1.911635 1.651219 2.138998 1.935559 2.117143 2.020652 1.863759 2.459309 1.952609 2.301807 2.308749 2.529804 2.156291 2.199593 2.187231 1.756948 2.308097 1.893358 2.759986 2.139143 1.991752 2.099457 2.356346 2.226276 2.787584 2.487007 2.388598 2.500517 2.610799 2.395932 2.177389 1.963855 3.261888 2.085351 1.944664 1.936859 2.059212 2.270599 2.207798 2.148243 2.687844 2.333045 2.369182 2.484144 2.328794 2.389387 2.245893 2.732807 2.460384 2.443532 2.527282 2.319849 2.607212 2.540272 2.610089 2.733719 2.653019 2.758378 2.770920 2.738219 2.856008 2.975359 2.970927 2.660315 2.862135 2.763538 2.772892 2.795391 2.940720 2.975291 2.912580 2.826098 2.757042 2.934319 2.857455 2.814800 2.676222 2.772939 2.721564 2.959637 2.815900 2.911235 2.564426 2.906132 3.117830 2.909143 2.979602 2.800089 3.115843 3.051049 2.810639 4.089093 3.025735 3.239885 3.851653 3.973162 4.108246 4.194357 5.228781 5.306052 16.515695 16.578924 16.510563 34.882357 57.410441 57.416542 57.417128 57.398665 57.405704 57.395341 57.407053 57.400863 57.401230 57.406315 57.378244 57.394281 57.397629 57.386835 57.399876 57.394220 57.386071 80.069569 80.069549 80.072879 80.068466 80.067511 105.842014 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S 0.74385 1.22400 0.97495 1.00965 1.09430 0.92579 1.79868 1.78583 1.80273 0.22748 0.22855 0.22737 0.87330 0.70887 0.92223 0.86450 0.63465 0.95475 1.13265 0.85892 0.97680 0.92344 1.00749 1.10283 1.22637 0.29543 0.29471 0.44224 1.13254 0.85914 0.97531 0.87099 1.20948 1.12848 1.03046 0.39231 0.36390 0.27718 1.15987 0.83013 0.89741 0.78291 0.89839 1.08935 0.91069 -0.05092 0.27939 0.28714 1.15922 0.83092 0.83225 0.73270 0.98408 1.01633 1.08805 0.11898 0.15622 0.36551 1.16039 0.82956 0.94270 0.83907 0.66787 1.07615 0.96745 0.02257 0.25005 0.30043 1.15924 0.83104 0.82589 0.68595 0.98200 1.03928 1.04301 0.08597 0.24707 0.20498 1.15988 0.83015 0.89575 0.78638 1.01224 0.98362 0.89017 0.05264 0.16003 0.26226 1.17417 0.81424 0.72810 0.58963 0.83309 0.92173 0.91671 0.04405 0.16173 0.12988 1.17426 0.81435 0.73661 0.59413 0.90326 0.89094 0.87461 0.19803 0.16741 0.11883 1.17425 0.81436 0.73638 0.59417 0.89972 0.91165 0.85846 0.19340 0.19230 0.09740 1.17449 0.81391 0.79373 0.33172 0.93315 0.81910 0.78902 -0.11223 0.10291 0.22074 1.17435 0.81392 0.76025 0.31863 0.84433 0.87394 0.85214 -0.05404 -0.08798 0.16030 1.17449 0.81365 0.79079 0.35529 0.95091 0.75803 0.80604 -0.03699 0.05888 0.17976 1.17423 0.81390 0.74754 0.47978 0.90793 0.85299 0.86878 0.05493 0.05097 0.20180 1.17423 0.81416 0.72557 0.73169 0.94775 0.85832 0.86690 0.22916 0.09927 0.11843 1.17434 0.81393 0.76046 0.35458 0.80574 0.93974 0.83699 0.01129 -0.20643 0.14415 1.17431 0.81381 0.74947 0.44501 0.89841 0.89541 0.81840 -0.13754 -0.06137 0.16421 1.17437 0.81418 0.77821 0.43793 0.87800 0.86569 0.83899 0.13022 0.14230 0.19843 1.17447 0.81398 0.78206 0.25804 0.84171 0.83019 0.83140 0.06572 0.14666 0.10671 1.17434 0.81406 0.75099 0.55128 0.91733 0.92105 0.79123 0.07143 0.16448 0.21769 1.17423 0.81435 0.73342 0.70792 0.91988 0.85472 0.91927 0.17140 0.14155 0.18174 1.17448 0.81381 0.74161 0.75453 0.89740 0.80085 0.83494 0.04137 0.00812 0.22429 1.17441 0.81412 0.75695 0.54495 0.90989 0.92411 0.77148 0.03088 0.07165 0.21731 1.17438 0.81407 0.75416 0.53400 0.93456 0.89418 0.78880 0.16163 -0.01185 0.20491 0.51248 0.21552 0.51321 0.24002 0.51068 0.23354 0.51059 0.23303 0.51321 0.24069 0.50622 0.19764 0.50864 0.21641 0.51072 0.20623 0.51282 0.22279 0.51042 0.25380 0.50915 0.24670 0.50297 0.21878 0.51334 0.24104 0.51013 0.22277 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 39 Cl O O N N N N N C C C 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 -0.001481 -0.260885 -0.239800 -0.084346 -0.284253 -0.056234 -0.104424 -0.033125 -0.313332 -0.472432 -0.472075 0.133474 0.344153 0.149172 -0.152841 -0.565477 0.365205 0.239878 -0.258316 0.149046 -0.373875 -0.618493 -0.291403 -0.215754 -0.248833 0.272001 0.246772 0.255780 0.256379 0.246098 0.296136 0.274950 0.283047 0.264389 0.235776 0.244148 0.278251 0.245625 0.267100 0.00000 -2.82750123e-01 6.98420502e-01 1.27920740e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7187 1.7752 3.2514 3.7735 -135.0485 -150.8484 -155.6222 -20.8413 -13.4987 1.5526 12.1245 -3.6753 -8.4492 -20.8413 -13.4987 1.5526 204.6172 38.7924 34.3745 -8.9996 113.6151 55.7687 49.5692 15.8120 18.4526 17.2144 -11734.0395 -2070.1332 -611.6838 -339.7325 -222.5538 -346.5806 -73.8855 157.7066 -118.8638 -2644.4073 -2371.1497 -469.1614 9.7676 9.1650 -120.6373 0 -1538.9298428 8.713E-9 3.236E-5 9.0142819,-2.7325253,-6.2817566,-15.4949954,-10.0359415,1.1543257 C01 [X(C17H14Cl1N5O2)] -0.2827501 0.6984205 1.2792074 @ 0.000023518 0.000039382 -0.000003033 0.000028839 0.000031882 -0.000053848 0.000058744 0.000043984 0.000118526 -0.000024892 -0.000000183 -0.000079180 -0.000006681 0.000016481 0.000035543 -0.000021701 -0.000015858 -0.000018717 0.000061791 0.000004330 0.000032998 -0.000011704 -0.000022178 0.000053730 -0.000001303 0.000005971 -0.000006818 -0.000005751 0.000017200 -0.000003445 -0.000010773 0.000000555 0.000002733 0.000023830 -0.000017890 0.000055533 -0.000016311 0.000002020 0.000012521 0.000036438 -0.000020935 0.000088094 -0.000012092 0.000003385 -0.000029690 -0.000007573 -0.000029774 -0.000032141 0.000039908 0.000021848 0.000007310 0.000024086 -0.000044444 0.000000976 -0.000005358 0.000008504 -0.000067737 -0.000144667 -0.000026539 -0.000149475 0.000012222 -0.000014686 -0.000013219 -0.000015264 0.000036838 0.000037250 -0.000030792 -0.000028674 0.000003141 -0.000008378 0.000007974 0.000011031 -0.000006991 -0.000003607 -0.000002381 0.000006634 -0.000008314 -0.000000709 -0.000001499 -0.000013760 -0.000006102 -0.000003980 -0.000003995 -0.000000035 0.000007942 0.000001778 0.000004518 0.000002610 -0.000003679 0.000005119 -0.000005288 0.000007286 0.000007849 0.000007919 -0.000006680 0.000011031 0.000002613 0.000002087 -0.000002798 -0.000011703 0.000007811 0.000002342 0.000001753 0.000000714 -0.000001115 -0.000002273 -0.000004086 -0.000018217 0.000005840 -0.000010732 -0.000000221 0.000006698 0.000009846 -0.000003070 0.000003589 0.000006137 0.000001706 341.66719999999975 AuxInfo=1/0/N:22,24,25,21,10,11,16,19,9,23,17,13,18,15,12,14,20,1,8,4,6,7,5,3,2/E:(5,6)/CRV:2.3,3.3,4.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:39ClOO1N2NN2NN2CCCC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;;;;s9;s9s10;s4s6s9;s5;s2s4;s8s13s14;s7s13;s5;s17;s5s8;s3s7s18;s17;s7;s1s18;s21;s23s24;s9;s10;s10;s11;s11;s16;s16;s19;s21;s22;s22;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000192288 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H14ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.66719999999975 0 1 AuxInfo=1/0/N:22,24,25,21,10,11,16,19,9,23,17,13,18,15,12,14,20,1,8,4,6,7,5,3,2/E:(5,6)/CRV:2.3,3.3,4.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:39ClOO1N2NN2NN2CCCC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;;;;s9;s9s10;s4s6s9;s5;s2s4;s8s13s14;s7s13;s5;s17;s5s8;s3s7s18;s17;s7;s1s18;s21;s23s24;s9;s10;s10;s11;s11;s16;s16;s19;s21;s22;s22;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16210.inp" -scrdir="/scratch/" chk=000192288-Freq.chk nprocshared=4 mem=3GB #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 000192288 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 35 16 16 14 14 14 14 14 12 12 12 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 2 2 0 0 0 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 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 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| 0.000196 0.000056 0.111508 0.027594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.191967e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2207.0028645236 286 668 286 92 92 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 39 39 39 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 0 341.66719999999975 AuxInfo=1/0/N:22,24,25,21,10,11,16,19,9,23,17,13,18,15,12,14,20,1,8,4,6,7,5,3,2/E:(5,6)/CRV:2.3,3.3,4.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:39ClOO1N2NN2NN2CCCC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;;;;s9;s9s10;s4s6s9;s5;s2s4;s8s13s14;s7s13;s5;s17;s5s8;s3s7s18;s17;s7;s1s18;s21;s23s24;s9;s10;s10;s11;s11;s16;s16;s19;s21;s22;s22;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.989095 0.000000 3.114001 6.113898 0.000000 9.445030 2.284075 7.401124 0.000000 5.297167 4.310490 4.015980 4.744884 0.000000 9.405997 1.476926 7.449546 2.335230 5.717328 0.000000 4.170261 3.974430 2.334522 5.586773 3.038893 5.346997 0.000000 7.522770 3.762146 5.756935 3.066555 2.271479 4.810703 4.542442 0.000000 11.563174 3.653850 9.434361 2.519732 7.200122 2.492696 7.510510 5.575363 0.000000 12.353546 4.476314 10.088006 3.846468 8.352567 3.102775 8.209330 6.864847 1.548372 0.000000 12.452903 4.473531 10.483070 3.858231 8.358063 3.089806 8.422020 6.900971 1.547283 1.524210 0.000000 10.092459 2.214099 8.030253 1.410016 5.814648 1.357676 6.062413 4.399701 1.474879 2.622330 2.622381 0.000000 5.698047 2.960892 4.161151 3.817258 1.405631 4.406974 2.441094 2.318540 6.126023 7.195363 7.187266 4.681345 0.000000 8.139364 1.419859 6.193913 1.332063 3.650711 2.312774 4.292599 2.501272 3.576658 4.728060 4.735815 2.164293 2.560192 0.000000 7.069173 2.449404 5.263769 2.525138 2.233256 3.677616 3.595781 1.413574 4.967546 6.148761 6.160147 3.598040 1.406522 1.447803 0.000000 4.951316 3.088256 3.675074 4.695598 2.507594 4.532959 1.485444 3.807374 6.676731 7.546272 7.525011 5.203780 1.502269 3.364312 2.693755 0.000000 4.115929 5.466630 3.555807 6.148546 1.435550 6.923215 3.165955 3.656728 8.569841 9.685393 9.667587 7.155243 2.519558 4.998363 3.626146 2.966695 0.000000 2.815125 5.768374 2.419623 6.861735 2.486474 7.241122 2.490403 4.717492 9.151282 10.107019 10.179650 7.693369 3.078110 5.607835 4.387559 2.862122 1.429514 0.000000 6.560645 4.621929 5.085717 4.346014 1.405932 5.855213 4.247931 1.336862 6.865344 8.123724 8.151423 5.621892 2.261962 3.571129 2.187307 3.681906 2.550987 3.758862 0.000000 3.132810 5.201421 1.268019 6.537833 2.998665 6.610772 1.388114 4.884704 8.641393 9.407250 9.650997 7.194647 3.050690 5.269397 4.287075 2.500890 2.596042 1.526172 4.230508 0.000000 4.617321 6.588862 4.721518 7.021709 2.443222 8.008762 4.550851 4.297022 9.486295 10.710472 10.583983 8.123831 3.669828 5.982510 4.577770 4.224938 1.415131 2.482994 3.051900 3.887816 0.000000 5.122465 3.919604 2.820307 5.674409 4.230982 5.051389 1.475509 5.262051 7.246281 7.683338 8.098459 5.892056 3.418349 4.507173 4.206966 2.538752 4.557452 3.861056 5.234299 2.477774 5.964065 0.000000 1.815393 7.092684 3.026116 8.240934 3.749782 8.563244 3.646652 6.010305 10.525352 11.481962 11.509540 9.061933 4.432822 6.982459 5.754607 4.075613 2.421912 1.419467 4.938244 2.553087 2.804324 4.934497 0.000000 4.077877 7.777591 5.026855 8.380013 3.737113 9.223327 5.261375 5.696794 10.820767 12.013229 11.874695 9.433407 4.872338 7.292298 5.909229 5.132058 2.442101 2.864088 4.438845 4.375803 1.406968 6.687128 2.431687 0.000000 2.752674 7.997605 4.332742 8.923948 4.253295 9.470428 4.898152 6.436050 11.295204 12.368294 12.299353 9.855237 5.184489 7.728899 6.409773 5.070299 2.819378 2.481129 5.231915 3.858664 2.442282 6.255933 1.407345 1.411896 0.000000 12.031971 4.334325 9.872121 2.639180 7.366355 3.398014 8.054115 5.495112 1.092077 2.269693 2.270344 2.143860 6.447360 3.908371 5.160814 7.203700 8.778577 9.492602 6.826177 9.083952 9.593367 7.889533 10.874813 10.966976 11.555342 0.000000 13.245323 5.447621 10.861519 4.555374 9.136254 4.136259 9.090118 7.506664 2.264212 1.093245 2.264476 3.503347 8.048635 5.555723 6.930961 8.487087 10.500072 10.955964 8.794473 10.240669 11.506661 8.523035 12.349610 12.834878 13.226030 2.548243 0.000000 11.851902 4.182948 9.545150 4.078406 8.221631 2.823710 7.694839 6.966454 2.258454 1.093296 2.252217 2.794892 6.994584 4.697664 6.098468 7.165008 9.490202 9.761575 8.149497 8.931673 10.611646 7.017304 11.118400 11.864294 12.097417 3.143980 1.846952 0.000000 12.024676 4.178493 10.231355 4.097626 8.231681 2.800257 8.069745 7.026553 2.257605 2.251856 1.093334 2.795550 6.981357 4.711370 6.118342 7.128153 9.460574 9.887336 8.196317 9.356076 10.398492 7.757555 11.166501 11.630004 11.980242 3.145244 3.157818 2.543173 0.000000 13.402608 5.444395 11.477980 4.573223 9.145791 4.120241 9.414342 7.563684 2.263673 2.264179 1.093273 3.504187 8.037306 5.567825 6.949069 8.455810 10.473267 11.070071 8.838904 10.618369 11.307920 9.150938 12.393857 12.615855 13.117726 2.550241 2.579673 3.157777 1.846898 0.000000 5.805407 2.349031 4.445031 4.324315 3.414808 3.686334 2.112334 4.215868 5.996038 6.754617 6.700640 4.552989 2.142138 3.051455 2.886571 1.098930 4.041438 3.936310 4.400961 3.388379 5.260971 2.570819 5.101360 6.186632 6.116883 6.646927 7.741813 6.317081 6.220897 7.662622 0.000000 4.527486 3.897270 4.022327 5.471209 2.793188 5.295479 2.129686 4.396439 7.441062 8.366585 8.190010 5.983627 2.159088 4.166895 3.422225 1.106640 2.840248 2.692178 4.074424 2.784148 3.885340 3.352318 3.639617 4.613824 4.506627 7.962234 9.343103 8.020396 7.710857 9.075183 1.786350 0.000000 6.853004 5.690320 5.540875 5.220262 2.192914 6.884232 5.082306 2.156969 7.719686 9.005436 9.049019 6.554591 3.299872 4.580345 3.245344 4.649697 2.883138 4.161493 1.086678 4.820310 2.959666 6.103445 5.152522 4.258407 5.214974 7.571018 9.611023 9.082790 9.155604 9.681274 5.440806 4.945126 0.000000 5.709487 6.681397 5.634116 6.785468 2.648886 8.024684 5.265276 3.971714 9.258940 10.575690 10.379868 7.975055 3.892952 5.894228 4.506705 4.728405 2.175207 3.466914 2.773913 4.764452 1.094035 6.638036 3.897486 2.176571 3.435965 9.257669 11.331401 10.588999 10.261404 11.021840 5.680098 4.449229 2.483220 0.000000 5.459341 4.002331 3.630584 6.031711 4.989822 4.987585 2.126133 6.000617 7.339049 7.657696 7.996758 6.025221 4.020498 4.886061 4.799826 2.862217 5.278868 4.526994 6.052903 3.241646 6.650949 1.104439 5.475098 7.311344 6.804908 8.099378 8.554337 6.914165 7.527695 9.064596 2.558859 3.503093 6.979733 7.335797 0.000000 6.073002 3.274315 3.520462 4.840436 4.217434 4.296137 2.135757 4.757511 6.334724 6.742002 7.267096 5.032117 3.280795 3.795775 3.703684 2.797693 4.860778 4.447390 4.970241 3.165691 6.268842 1.105931 5.671786 7.166983 6.918564 6.949610 7.531806 6.095207 7.030717 8.317875 2.655420 3.812487 5.876193 6.797662 1.797716 0.000000 4.888615 4.946629 2.321997 6.558555 4.785811 6.031991 2.096409 5.929225 8.132974 8.500288 9.030972 6.818725 4.221507 5.434550 5.034699 3.445498 4.922828 4.035930 5.768687 2.515323 6.300653 1.100466 4.947311 6.889029 6.316687 8.741904 9.276555 7.795832 8.735262 10.090140 3.637585 4.162048 6.517787 7.059554 1.802003 1.799500 0.000000 4.925910 8.676284 6.082505 9.135662 4.614241 10.096577 6.342837 6.380905 11.586435 12.839264 12.638312 10.236201 5.792453 8.115693 6.728808 6.134594 3.435471 3.958252 5.117328 5.468122 2.172874 7.774770 3.424062 1.094181 2.173692 11.671216 13.646709 12.749340 12.410565 13.326547 7.165922 5.569306 4.774117 2.510867 8.390338 8.232762 7.980751 0.000000 2.849005 9.014359 5.036459 10.002179 5.345674 10.484546 5.791481 7.523809 12.356251 13.415205 13.330646 10.910747 6.247874 8.796561 7.492558 6.031573 3.912124 3.461177 6.308648 4.716123 3.438242 7.096289 2.169145 2.185658 1.093089 12.632520 14.285772 13.122168 12.978252 14.152111 7.046593 5.399369 6.238493 4.347571 7.581881 7.834987 7.077965 2.517931 0.000000 C17H14ClN5O2 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 0 341.66719999999975 AuxInfo=1/0/N:22,24,25,21,10,11,16,19,9,23,17,13,18,15,12,14,20,1,8,4,6,7,5,3,2/E:(5,6)/CRV:2.3,3.3,4.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:39ClOO1N2NN2NN2CCCC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;;;;s9;s9s10;s4s6s9;s5;s2s4;s8s13s14;s7s13;s5;s17;s5s8;s3s7s18;s17;s7;s1s18;s21;s23s24;s9;s10;s10;s11;s11;s16;s16;s19;s21;s22;s22;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5348579 0.0947143 0.0845538 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= 16653 NPrTT= 85644 LenC2= 13539 LenP2D= 42441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.50D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 265 265 265 265 265 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1538.55627481479 -1537.84065394498 0.715620869812 -1538.45845837059 -0.617804425613 -1538.74836470574 -0.289906335144 -1538.90539379435 -0.157029088617 -1538.91801290609 -0.012619111733 -1538.92735569236 -0.009342786278 -1538.92925555134 -0.001899858974 -1538.92967551936 -0.000419968021 -1538.92974263440 -0.000067115038 -1538.92976066610 -0.000018031703 -1538.92976706363 -0.000006397533 -1538.92985962868 -0.000092565045 -1538.92986504796 -0.000005419287 -1538.92986120444 0.000003843520 -1538.92986587183 -0.000004667389 -1538.92986602254 -0.000000150704 -1538.92986602907 -0.000000006536 -1538.92986602971 -0.000000000633 -1538.92986602979 -0.000000000087 -1538.92986602978 0.000000000014 -1538.92986603 21 1.532715999506e+03 -8.020222250264e+03 2.741573520204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267916 IEndB= 267916 NGot= 402653184 MDV= 402483991 LenX= 402483991 LenY= 402401754 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 7.61D+02 1.03D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.16D+02 3.63D+00. 117 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 9.82D-01 9.01D-02. 117 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.14D-03 4.73D-03. 104 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.36D-07 4.40D-05. 22 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.48D-11 4.67D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 4.93D-15 9.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 597 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.921 13.558 225.354 -7.683 4.499 134.596 631.179 -3.754 470.648 -13.805 25.337 258.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6189.400S 2017-10-19T06:20:32.000+02:00 -100.71679 -18.85802 -18.74811 -14.09960 -14.06006 -14.05542 -14.02021 -14.01971 -10.02095 -10.01584 -9.99901 -9.99610 -9.98246 -9.98035 -9.97972 -9.97312 -9.96755 -9.96497 -9.94852 -9.94743 -9.94537 -9.93392 -9.93050 -9.91376 -9.91359 -9.19575 -7.02187 -7.00784 -7.00696 -1.05764 -0.97957 -0.96324 -0.88041 -0.87044 -0.86324 -0.83003 -0.81620 -0.78293 -0.78255 -0.74309 -0.73053 -0.69970 -0.67967 -0.65739 -0.63131 -0.61885 -0.61314 -0.58750 -0.55130 -0.54777 -0.53996 -0.53564 -0.51945 -0.50122 -0.49299 -0.47337 -0.46328 -0.45790 -0.45626 -0.44032 -0.43851 -0.43190 -0.42581 -0.41474 -0.41329 -0.41003 -0.39568 -0.38961 -0.38326 -0.37907 -0.36793 -0.36445 -0.35607 -0.34944 -0.34358 -0.33934 -0.33481 -0.32335 -0.31630 -0.30092 -0.29144 -0.28157 -0.27894 -0.27563 -0.26004 -0.25003 -0.24753 -0.24287 -0.23927 -0.22585 -0.21973 -0.21757 -0.10055 -0.09109 -0.07948 -0.04267 -0.03239 -0.02943 -0.02732 -0.00957 0.03882 0.05361 0.07168 0.07443 0.08041 0.08523 0.08703 0.09213 0.09688 0.09857 0.10967 0.11218 0.11278 0.11553 0.11752 0.12521 0.12622 0.13030 0.13490 0.14744 0.15577 0.16498 0.17008 0.17554 0.18136 0.19372 0.19722 0.20519 0.20850 0.21422 0.21781 0.22829 0.23081 0.23228 0.24066 0.24639 0.25158 0.26106 0.26500 0.26903 0.27012 0.27576 0.27657 0.28529 0.28864 0.28941 0.29800 0.30696 0.31241 0.31359 0.32278 0.32671 0.33175 0.33387 0.33797 0.34126 0.34717 0.35324 0.35732 0.36472 0.37100 0.37510 0.37952 0.38326 0.38922 0.39945 0.40123 0.41033 0.41634 0.42335 0.42590 0.42777 0.43786 0.44120 0.44649 0.45284 0.45813 0.45946 0.47176 0.47564 0.48259 0.48680 0.50507 0.51752 0.51842 0.52653 0.54135 0.54702 0.55023 0.57867 0.58112 0.58810 0.59263 0.59902 0.60362 0.62400 0.63648 0.64356 0.65294 0.66492 0.66972 0.67554 0.68521 0.69752 0.70506 0.72182 0.75400 0.76333 0.76757 0.79073 0.82615 0.82895 0.83960 0.84471 0.86337 0.88661 0.89177 0.90280 0.90630 0.91054 0.92074 0.93626 0.94264 0.95224 0.96786 0.98175 1.00302 1.01797 1.02413 1.05662 1.06114 1.08944 1.09617 1.10242 1.10800 1.11411 1.12799 1.14441 1.15098 1.15921 1.16415 1.17810 1.19393 1.22237 1.22831 1.23511 1.24127 1.31582 1.34043 1.36117 1.40869 1.45523 1.45929 1.48435 1.49775 1.70963 1.76239 5.87602 5.90014 5.92143 8.83489 22.24666 22.36453 22.43719 22.46388 22.50878 22.53362 22.53607 22.54537 22.56538 22.58197 22.59956 22.61719 22.63189 22.64073 22.66658 22.71128 22.75173 31.45334 31.47782 31.48477 31.53865 31.54260 41.48688 41.55655 217.74201 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 39 Cl O O N N N N N C C C 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 -0.001499 -0.260851 -0.239778 -0.084317 -0.284448 -0.056232 -0.104305 -0.033114 -0.313401 -0.472411 -0.472037 0.133521 0.344473 0.149068 -0.152922 -0.565735 0.365467 0.239604 -0.258315 0.148948 -0.373849 -0.618570 -0.291367 -0.215711 -0.248851 0.272006 0.246755 0.255789 0.256377 0.246095 0.296157 0.275017 0.283032 0.264420 0.235814 0.244164 0.278300 0.245620 0.267087 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 21 22 23 24 25 Cl O O N N N N N C C C C C C C C C C C C C C C C C -0.001499 -0.260851 -0.239778 -0.084317 -0.284448 -0.056232 -0.104305 -0.033114 -0.041395 0.030132 0.030435 0.133521 0.344473 0.149068 -0.152922 0.005439 0.365467 0.239604 0.024717 0.148948 -0.109430 0.139708 -0.291367 0.029909 0.018236 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