Gaussian 09 GINC-KIMIK2079 CBGUSER 000178141 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 347.71479999999974 0 1 AuxInfo=1/0/N:18,23,24,17,19,20,14,15,11,16,13,22,21,12,10,9,1,8,7,6,5,3,4,2/E:(5,6)(7,8)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1/rA:39ClSO1O1NNN2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5;;s5s6;s2;s9;s5;s7s11;s10;s10;s12;s12;s13;s14;s15;s8s19s20;s1s16;s17;s22s23;s6;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10152.inp" -scrdir="/scratch/" chk=000178141.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178141 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 32 16 16 14 14 14 14 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 1 34.9688527 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 2 2 2 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 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 1 2 2 2 2 5 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 22 23 23 24 22 3 4 6 10 7 9 12 9 25 13 21 38 39 11 14 15 13 26 16 17 18 19 27 20 28 22 29 23 30 31 32 33 21 34 21 35 24 24 36 37 1.7212 1.4503 1.4508 1.7273 1.7694 1.3498 1.3709 1.3828 1.4498 1.0295 1.3356 1.4106 1.0113 1.0114 1.3735 1.3834 1.3833 1.4077 1.0807 1.3949 1.395 1.4724 1.3948 1.0856 1.3949 1.0855 1.3949 1.0851 1.3947 1.0872 1.0948 1.0948 1.0949 1.3947 1.087 1.395 1.087 1.3949 1.3949 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 7 7 9 2 2 9 5 21 21 38 5 5 6 2 2 14 9 9 13 5 5 16 7 7 11 10 10 19 10 10 20 12 12 22 12 12 23 13 13 13 31 31 32 14 14 21 15 15 21 8 8 19 1 1 16 17 17 24 22 22 23 2 2 2 2 2 2 5 5 5 6 6 6 7 8 8 8 9 9 9 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 21 21 21 22 22 22 23 23 23 24 24 24 4 6 10 6 10 10 9 12 12 9 25 25 13 38 39 39 6 11 11 14 15 15 13 26 26 16 17 17 11 18 18 19 27 27 20 28 28 22 29 29 23 30 30 31 32 33 32 33 33 21 34 34 21 35 35 19 20 20 16 24 24 24 36 36 23 37 37 120.4558 109.3248 107.6173 109.6712 106.8084 101.1842 113.0125 120.5029 126.4843 116.0965 112.9918 111.2751 103.5523 120.0201 120.036 119.9429 127.335 106.2442 126.4207 119.1481 119.1708 121.6811 104.484 127.068 128.448 120.0627 119.9367 120.0005 112.7069 119.7948 127.4983 119.1614 121.9719 118.8656 119.1548 121.8982 118.9452 119.9955 122.3094 117.5767 120.0011 121.7717 118.2241 110.6935 111.3575 110.6989 107.8186 108.3307 107.8158 119.9997 119.2908 120.7093 120.0003 119.3179 120.6817 120.0174 119.9799 120.0026 120.0052 119.9963 119.9985 120.0037 120.0121 119.9839 120.0007 120.8047 119.1946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 4 4 6 6 9 12 7 7 12 12 7 7 9 9 2 2 25 25 5 5 38 38 39 39 5 5 6 6 2 2 15 15 2 2 14 14 9 9 26 26 5 5 17 17 5 5 16 16 7 7 7 11 11 11 10 10 27 27 10 10 28 28 12 12 29 29 12 12 30 30 14 14 34 34 15 15 35 35 1 1 16 16 17 17 36 36 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 6 6 6 6 6 6 10 10 10 10 10 10 7 7 9 9 9 9 12 12 12 12 9 9 9 9 13 13 21 21 21 21 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 9 25 9 25 9 25 14 15 14 15 14 15 13 13 6 11 6 11 16 17 16 17 5 11 5 11 11 18 19 20 19 20 13 26 13 26 19 27 19 27 20 28 20 28 7 18 7 18 22 29 22 29 23 30 23 30 31 32 33 31 32 33 21 34 21 34 21 35 21 35 1 24 1 24 24 36 24 36 8 20 8 20 8 19 8 19 23 37 23 37 22 37 22 37 117.1956 -13.1002 -16.8947 -147.1905 -129.459 100.2451 -155.3763 24.6258 -24.7233 155.2788 89.9964 -90.0015 0.0057 179.8312 179.9444 -0.0011 0.1313 -179.8141 -149.6961 30.2009 30.1042 -149.9988 99.6131 -80.4521 -129.2793 50.6556 -0.0082 -179.9312 -0.2223 179.8387 -179.864 0.197 -0.0038 179.9924 -179.9499 0.0463 -179.9904 -0.3715 0.0074 179.6263 179.9875 0.4765 -0.0103 -179.5212 0.0078 179.9235 -179.9884 -0.0726 179.9 3.9545 0.0032 -175.9424 -179.8911 0.7625 0.0059 -179.3405 60.3944 -179.6758 -59.7458 -119.5161 0.4138 120.3438 -0.0018 179.8265 -179.6326 0.1957 0.0076 -179.8925 179.5331 -0.367 179.9891 -0.0115 -3.8765 176.1229 -0.0066 -179.83 179.3628 -0.4606 -179.9396 -0.0007 0.2345 -179.8265 179.9367 -0.0022 -0.1646 179.8965 -179.9899 -0.0707 0.0107 179.9299 -0.0017 -179.9222 179.8217 -0.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 234 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= 83983 LenC2= 14335 LenP2D= 44235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.30D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00577 0.00884 0.01017 0.01422 0.01546 0.01565 0.01685 0.01738 0.01912 0.01965 0.02006 0.02128 0.02143 0.02153 0.02155 0.02156 0.02157 0.02158 0.02160 0.02161 0.02163 0.02178 0.02206 0.02224 0.02237 0.02241 0.02282 0.02320 0.03402 0.04234 0.04528 0.06816 0.07455 0.07490 0.08272 0.09962 0.11509 0.14185 0.15668 0.15719 0.15887 0.15989 0.15997 0.16000 0.16001 0.16002 0.16005 0.16008 0.16027 0.16035 0.16047 0.16103 0.16256 0.20851 0.21994 0.22038 0.22817 0.23188 0.23584 0.23713 0.23950 0.24635 0.24888 0.24985 0.25019 0.25056 0.25161 0.26759 0.28918 0.31029 0.34258 0.34260 0.34311 0.34954 0.35155 0.35164 0.35183 0.35255 0.35299 0.35335 0.35400 0.35727 0.35963 0.36636 0.37450 0.40577 0.41641 0.42279 0.42514 0.42608 0.43126 0.43866 0.44992 0.45745 0.45764 0.46195 0.46258 0.46493 0.46497 0.46655 0.47058 0.47267 0.48276 0.48687 0.49443 0.51698 0.53442 0.57331 0.72022 0.94038 RFO step: Lambda=-1.97324419D-07. 1 2 3 0.00185197 0.00000157 0.00000000 0.00000121 0.00000017 0.00000017 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 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 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 3.45547 3.09826 3.09093 4.09075 3.50111 2.63108 2.67483 2.70843 2.61693 1.96505 2.59686 2.62137 1.92027 1.92029 2.68274 2.66149 2.66155 2.67930 2.05657 2.68059 2.68209 2.84021 2.65144 2.06863 2.65271 2.06858 2.65296 2.06272 2.66173 2.06252 2.08795 2.08255 2.08677 2.70146 2.07074 2.70130 2.07106 2.65869 2.67427 2.06930 2.06600 2.13759 1.79535 1.89306 1.85949 1.89271 1.86774 1.93893 2.05944 2.28466 1.93302 1.62516 1.93352 1.84599 2.11050 2.11106 2.06002 2.14116 1.84345 2.29853 2.07426 2.06701 2.14191 1.86066 2.19519 2.22698 2.11231 2.06861 2.10194 1.93568 2.09463 2.25284 2.06794 2.10020 2.11488 2.06856 2.09870 2.11562 2.06011 2.09795 2.12512 2.08638 2.07519 2.12157 1.94021 1.93177 1.93535 1.88986 1.87502 1.88963 2.10455 2.08784 2.09077 2.10342 2.08920 2.09056 2.10161 2.10171 2.07984 2.06274 2.07065 2.14980 2.11528 2.08490 2.08300 2.05285 2.11154 2.11879 2.18069 0.19769 -0.08769 -2.07069 -2.10965 2.19053 -2.73264 0.41368 -0.37507 2.77125 1.62467 -1.51220 -0.00749 3.11699 -3.13265 0.00097 0.02894 -3.12062 -2.91564 0.19875 0.20483 -2.96397 1.63956 -1.49175 -2.86538 0.28649 0.01126 -3.13888 -0.04038 3.11061 -3.11983 0.03116 0.00576 -3.10871 3.13837 0.02389 -3.13939 0.02138 -0.00274 -3.12515 3.13771 -0.02994 0.00103 3.11658 -0.01084 3.14028 3.10298 -0.02908 3.11803 -0.02221 0.00416 -3.13608 -3.11807 0.01392 -0.00352 3.12848 1.10533 -3.07686 -0.97936 -2.04655 0.05445 2.15195 0.01236 -3.13699 3.13460 -0.01475 -0.00894 3.13575 -3.12422 0.02047 3.14143 -0.00219 -0.00154 3.13802 0.00079 3.14067 -3.13095 0.00894 3.13075 -0.02013 -0.00308 3.12923 -3.13251 0.01837 0.00598 -3.12633 3.13911 0.00189 -0.00045 -3.13766 0.00117 3.13837 -3.13872 -0.00152 0.00007 0.00002 -0.00018 0.00005 0.00009 -0.00002 0.00005 -0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00001 -0.00002 0.00011 -0.00003 0.00002 0.00001 -0.00005 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00004 0.00004 0.00004 0.00002 0.00002 0.00000 0.00007 0.00007 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00010 -0.00011 -0.00018 -0.00002 0.00009 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00048 0.00011 0.00045 -0.00001 -0.00011 0.00002 -0.00004 0.00002 0.00027 -0.00030 0.00017 -0.00005 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00122 0.00110 0.00124 0.00113 0.00109 0.00098 0.00042 0.00040 0.00051 0.00049 0.00096 0.00094 0.00011 -0.00002 -0.00013 -0.00009 0.00002 0.00006 -0.00036 -0.00042 -0.00051 -0.00057 0.00028 0.00023 0.00014 0.00009 -0.00009 -0.00003 -0.00008 -0.00007 -0.00004 -0.00004 0.00003 0.00001 0.00008 0.00005 -0.00005 -0.00003 -0.00003 -0.00001 -0.00002 -0.00005 -0.00004 -0.00007 0.00003 -0.00003 0.00006 0.00000 -0.00003 0.00000 0.00003 0.00006 0.00007 0.00002 0.00001 -0.00004 0.00069 0.00067 0.00069 0.00075 0.00073 0.00075 0.00007 0.00003 0.00006 0.00001 0.00005 0.00002 0.00008 0.00005 -0.00005 -0.00004 -0.00008 -0.00007 -0.00004 -0.00005 0.00002 0.00001 -0.00005 -0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00003 0.00001 0.00002 0.00003 0.00002 0.00004 0.00003 0.00025 -0.00010 -0.00033 0.00044 0.00029 0.00002 0.00011 0.00001 -0.00015 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00008 -0.00001 0.00005 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00008 -0.00030 0.00013 0.00022 0.00002 0.00000 -0.00010 0.00003 0.00007 -0.00002 -0.00040 0.00005 0.00007 -0.00001 -0.00002 0.00002 -0.00009 0.00002 0.00007 -0.00013 0.00003 0.00010 0.00003 -0.00006 0.00003 0.00005 0.00001 -0.00005 -0.00002 0.00000 0.00002 -0.00005 0.00005 0.00000 -0.00006 0.00011 -0.00005 -0.00003 -0.00007 0.00010 0.00006 0.00000 -0.00005 -0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00006 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00005 -0.00003 -0.00006 0.00009 0.00000 0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00050 -0.00038 -0.00035 -0.00023 -0.00048 -0.00036 -0.00025 -0.00021 -0.00023 -0.00019 0.00004 0.00008 -0.00001 -0.00003 0.00038 0.00000 0.00041 0.00003 -0.00018 -0.00004 -0.00021 -0.00007 0.00012 0.00061 -0.00033 0.00016 0.00001 0.00007 -0.00007 -0.00009 0.00007 0.00004 0.00000 0.00008 -0.00042 -0.00034 0.00012 0.00002 0.00008 -0.00002 0.00000 0.00005 0.00004 0.00009 -0.00001 -0.00007 -0.00010 -0.00016 -0.00007 0.00009 -0.00021 -0.00005 -0.00013 0.00003 0.00001 0.00017 0.00203 0.00198 0.00204 0.00210 0.00205 0.00211 -0.00015 0.00001 -0.00005 0.00010 -0.00009 0.00008 -0.00014 0.00002 0.00037 0.00027 0.00020 0.00011 0.00016 0.00013 -0.00001 -0.00004 0.00008 0.00010 -0.00008 -0.00005 0.00004 0.00002 -0.00012 -0.00015 -0.00021 -0.00016 -0.00011 -0.00007 -0.00011 -0.00015 -0.00007 -0.00012 0.00029 -0.00020 -0.00044 0.00026 0.00026 0.00011 0.00011 0.00003 -0.00017 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00007 0.00000 0.00005 0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00008 -0.00078 0.00025 0.00067 0.00001 -0.00011 -0.00008 -0.00002 0.00010 0.00025 -0.00070 0.00022 0.00002 0.00000 0.00000 -0.00001 -0.00013 0.00001 0.00011 -0.00014 0.00006 0.00008 0.00003 -0.00006 0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00000 -0.00004 0.00003 0.00002 -0.00005 0.00011 -0.00006 -0.00004 -0.00008 0.00012 0.00004 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00008 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 -0.00004 -0.00006 0.00011 0.00000 0.00001 -0.00001 -0.00007 0.00004 0.00003 0.00071 0.00072 0.00089 0.00090 0.00061 0.00062 0.00017 0.00019 0.00028 0.00030 0.00100 0.00102 0.00010 -0.00005 0.00025 -0.00009 0.00043 0.00009 -0.00054 -0.00046 -0.00072 -0.00064 0.00041 0.00084 -0.00019 0.00025 -0.00007 0.00004 -0.00015 -0.00017 0.00003 0.00001 0.00004 0.00010 -0.00034 -0.00029 0.00007 -0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00010 -0.00004 -0.00016 -0.00011 0.00009 -0.00019 0.00001 -0.00006 0.00005 0.00002 0.00013 0.00272 0.00265 0.00274 0.00285 0.00278 0.00287 -0.00007 0.00003 0.00001 0.00012 -0.00003 0.00010 -0.00006 0.00007 0.00032 0.00023 0.00012 0.00003 0.00012 0.00008 0.00000 -0.00004 0.00002 0.00004 -0.00008 -0.00006 0.00003 0.00001 -0.00010 -0.00012 -0.00019 -0.00014 -0.00010 -0.00005 -0.00008 -0.00013 -0.00004 -0.00009 3.45576 3.09806 3.09049 4.09101 3.50137 2.63120 2.67494 2.70845 2.61675 1.96505 2.59688 2.62136 1.92028 1.92030 2.68276 2.66149 2.66152 2.67923 2.05656 2.68063 2.68211 2.84024 2.65144 2.06863 2.65273 2.06858 2.65293 2.06271 2.66173 2.06251 2.08797 2.08255 2.08675 2.70147 2.07075 2.70128 2.07105 2.65866 2.67429 2.06930 2.06599 2.13751 1.79457 1.89331 1.86016 1.89272 1.86763 1.93885 2.05942 2.28476 1.93327 1.62446 1.93375 1.84601 2.11050 2.11106 2.06000 2.14104 1.84347 2.29864 2.07412 2.06707 2.14199 1.86068 2.19513 2.22701 2.11234 2.06863 2.10190 1.93570 2.09460 2.25284 2.06790 2.10023 2.11489 2.06850 2.09881 2.11557 2.06007 2.09788 2.12524 2.08642 2.07517 2.12155 1.94019 1.93176 1.93534 1.88981 1.87502 1.88971 2.10453 2.08789 2.09074 2.10342 2.08920 2.09056 2.10157 2.10171 2.07987 2.06269 2.07059 2.14990 2.11529 2.08490 2.08299 2.05278 2.11157 2.11882 2.18140 0.19841 -0.08680 -2.06979 -2.10905 2.19115 -2.73247 0.41387 -0.37479 2.77155 1.62567 -1.51118 -0.00739 3.11694 -3.13239 0.00089 0.02937 -3.12053 -2.91617 0.19830 0.20411 -2.96461 1.63996 -1.49091 -2.86557 0.28674 0.01118 -3.13885 -0.04053 3.11045 -3.11981 0.03117 0.00580 -3.10862 3.13803 0.02361 -3.13932 0.02137 -0.00269 -3.12519 3.13769 -0.02993 0.00104 3.11660 -0.01082 3.14018 3.10294 -0.02924 3.11792 -0.02212 0.00397 -3.13607 -3.11813 0.01398 -0.00349 3.12861 1.10805 -3.07421 -0.97662 -2.04369 0.05723 2.15482 0.01229 -3.13696 3.13461 -0.01463 -0.00898 3.13585 -3.12428 0.02055 -3.14144 -0.00196 -0.00142 3.13805 0.00090 3.14075 -3.13094 0.00890 3.13077 -0.02009 -0.00316 3.12917 -3.13248 0.01838 0.00588 -3.12645 3.13892 0.00175 -0.00054 -3.13771 0.00109 3.13824 -3.13876 -0.00161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000023 0.007719 0.001852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.145032e-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 1 2 2 2 2 5 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 22 23 23 24 22 3 4 6 10 7 9 12 9 25 13 21 38 39 11 14 15 13 26 16 17 18 19 27 20 28 22 29 23 30 31 32 33 21 34 21 35 24 24 36 37 1.8286 1.6395 1.6356 2.1647 1.8527 1.3923 1.4155 1.4332 1.3848 1.0399 1.3742 1.3872 1.0162 1.0162 1.4196 1.4084 1.4084 1.4178 1.0883 1.4185 1.4193 1.503 1.4031 1.0947 1.4038 1.0946 1.4039 1.0915 1.4085 1.0914 1.1049 1.102 1.1043 1.4295 1.0958 1.4295 1.096 1.4069 1.4152 1.095 1.0933 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 3 3 3 4 4 6 7 7 9 2 2 9 5 21 21 38 5 5 6 2 2 14 9 9 13 5 5 16 7 7 11 10 10 19 10 10 20 12 12 22 12 12 23 13 13 13 31 31 32 14 14 21 15 15 21 8 8 19 1 1 16 17 17 24 22 22 23 2 2 2 2 2 2 5 5 5 6 6 6 7 8 8 8 9 9 9 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 21 21 21 22 22 22 23 23 23 24 24 24 4 6 10 6 10 10 9 12 12 9 25 25 13 38 39 39 6 11 11 14 15 15 13 26 26 16 17 17 11 18 18 19 27 27 20 28 28 22 29 29 23 30 30 31 32 33 32 33 33 21 34 34 21 35 35 19 20 20 16 24 24 24 36 36 23 37 37 122.4748 102.8658 108.4645 106.5411 108.444 107.0133 111.0923 117.997 130.9016 110.754 93.1145 110.7828 105.7674 120.9228 120.9546 118.0304 122.6795 105.6222 131.6963 118.8462 118.431 122.7222 106.6077 125.7749 127.5967 121.0267 118.5226 120.4322 110.9063 120.0133 129.0782 118.4843 120.3328 121.1736 118.5195 120.2469 121.2164 118.0357 120.2039 121.7603 119.541 118.8995 121.5571 111.1658 110.682 110.8875 108.2809 107.4306 108.268 120.5816 119.6245 119.7925 120.5172 119.7024 119.7801 120.4132 120.4189 119.1658 118.1862 118.6394 123.1743 121.1968 119.4558 119.3473 117.6196 120.9821 121.3978 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 10 10 3 3 4 4 6 6 9 12 7 7 12 12 7 7 9 9 2 2 25 25 5 5 38 38 39 39 5 5 6 6 2 2 15 15 2 2 14 14 9 9 26 26 5 5 17 17 5 5 16 16 7 7 7 11 11 11 10 10 27 27 10 10 28 28 12 12 29 29 12 12 30 30 14 14 34 34 15 15 35 35 1 1 16 16 17 17 36 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 6 6 6 6 6 6 10 10 10 10 10 10 7 7 9 9 9 9 12 12 12 12 9 9 9 9 13 13 21 21 21 21 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 9 25 9 25 9 25 14 15 14 15 14 15 13 13 6 11 6 11 16 17 16 17 5 11 5 11 11 18 19 20 19 20 13 26 13 26 19 27 19 27 20 28 20 28 7 18 7 18 22 29 22 29 23 30 23 30 31 32 33 31 32 33 21 34 21 34 21 35 21 35 1 24 1 24 24 36 24 36 8 20 8 20 8 19 8 19 23 37 23 37 22 37 22 124.9443 11.3268 -5.0242 -118.6417 -120.8742 125.5083 -156.5687 23.7021 -21.4897 158.7812 93.0866 -86.6426 -0.4289 178.5903 -179.4875 0.0558 1.6583 -178.7984 -167.0536 11.3878 11.7357 -169.8229 93.9398 -85.4711 -164.1742 16.4148 0.6449 -179.8448 -2.3137 178.225 -178.7533 1.7854 0.3303 -178.1161 179.8155 1.3691 -179.874 1.2251 -0.1571 -179.0581 179.7773 -1.7153 0.0593 178.5667 -0.6214 179.9249 177.7878 -1.6659 178.65 -1.2724 0.2383 -179.6841 -178.6524 0.7977 -0.2014 179.2487 63.3309 -176.2909 -56.113 -117.2584 3.1198 123.2976 0.7083 -179.7362 179.5996 -0.8449 -0.5124 179.6654 -179.0047 1.173 -180.0093 -0.1257 -0.0881 179.7954 0.045 179.9473 -179.3901 0.5122 179.3785 -1.1535 -0.1763 179.2917 -179.4794 1.0526 0.3427 -179.1253 179.8575 0.1082 -0.0256 -179.7748 0.067 179.8152 -179.8354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.71479999999974 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0.85678 0.81542 -0.09328 0.02168 0.20496 1.17435 0.81399 0.75589 0.51990 0.93036 0.85251 0.84967 0.08128 0.05676 0.18410 1.17435 0.81402 0.75410 0.51908 0.89981 0.88577 0.84859 -0.02846 0.19115 0.17771 1.17428 0.81396 0.75108 0.50426 0.87545 0.89871 0.88218 0.06617 0.05332 0.23884 1.17431 0.81404 0.75198 0.54348 0.90640 0.88026 0.85776 0.19234 0.10631 0.19619 1.17412 0.81433 0.72661 0.69115 0.88730 0.93997 0.94001 0.15506 0.22359 0.22339 1.17427 0.81410 0.74643 0.52877 0.90255 0.88967 0.86618 0.09140 0.21126 0.17878 1.17427 0.81412 0.74573 0.52834 0.91896 0.87188 0.86798 0.18278 0.12161 0.17785 1.17443 0.81405 0.77458 0.28717 0.84036 0.86275 0.86710 -0.06881 -0.05976 -0.03937 1.17434 0.81392 0.74929 0.63740 0.82342 0.93406 0.84840 0.02653 0.07397 0.08243 1.17438 0.81411 0.75612 0.51672 0.87046 0.89409 0.86102 0.02143 0.11999 0.15902 1.17434 0.81405 0.75190 0.51911 0.89422 0.89342 0.84937 0.13602 0.14301 0.08065 0.48289 0.17265 0.51338 0.20635 0.51358 0.20534 0.51472 0.21257 0.51100 0.18923 0.51321 0.20535 0.51119 0.24616 0.51345 0.25596 0.51059 0.24293 0.51775 0.24658 0.51805 0.24800 0.51872 0.24220 0.51654 0.22902 0.49677 0.19386 0.49697 0.19470 -3.7019 3.1817 1.7972 5.2017 -118.8325 -162.0107 -152.3720 -10.2644 0.8174 -18.0872 25.5726 -17.6057 -7.9669 -10.2644 0.8174 -18.0872 -120.7256 91.1450 -19.4368 17.0478 -13.2993 3.0759 10.4463 4.4839 -18.7945 10.9511 -5363.6840 -3975.3587 -822.7154 -151.4409 -42.9302 55.4247 -211.8028 70.1133 -132.5151 -1701.5543 -1247.2117 -755.4365 -144.5365 31.8918 64.9183 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 0 347.71479999999974 AuxInfo=1/0/N:18,23,24,17,11,16,13,22,12,9,1,6,7,5;19,20,14,15,21,10,8,3,4,2/E:;(1,2)(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:39ClS3O1O1NN2N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;;s5;;s5s6;s2;s9;s5;s7s11;s10;s10;s12;s12;s13;s14;s15;s8s19s20;s1s16;s17;s22s23;s6;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.687288 0.000000 6.761800 1.639529 0.000000 6.488184 1.635650 2.871091 0.000000 5.262387 3.788470 5.096484 3.648413 0.000000 5.091439 2.164732 2.992437 3.062277 2.457227 0.000000 6.480785 4.843002 6.085598 4.346783 1.392309 3.629381 0.000000 4.436565 6.041936 6.743134 6.746681 7.828021 6.977937 9.076617 0.000000 5.692320 2.954376 3.965645 3.135533 1.415458 1.384817 2.315272 7.883887 0.000000 4.558902 1.852706 2.836312 2.832906 4.585542 3.235050 5.814369 4.189287 4.170658 0.000000 7.089148 3.803821 4.533919 3.640065 2.258578 2.559013 2.299821 9.203930 1.419646 5.318476 0.000000 4.100168 4.222601 5.678579 4.208341 1.433238 3.102867 2.422020 6.968371 2.591197 4.420869 3.673008 0.000000 7.448116 4.830188 5.789789 4.324946 2.206077 3.642214 1.374201 9.818792 2.275130 6.165767 1.417825 3.555719 0.000000 4.290616 2.816723 4.095399 3.109315 4.626926 4.012821 5.761196 3.725263 4.624765 1.408400 5.792627 4.161759 6.355950 0.000000 4.600060 2.810851 3.111612 4.095209 5.653701 3.934852 6.958972 3.725365 5.115199 1.408432 6.288122 5.428603 7.266203 2.472215 0.000000 2.782011 4.028204 5.375866 4.483551 2.482368 2.971225 3.720573 5.898971 3.103379 3.771325 4.439914 1.418505 4.677181 3.620196 4.508052 0.000000 4.625862 5.407756 6.945737 5.098012 2.451788 4.492500 2.775499 7.510082 3.814961 5.464312 4.647063 1.419301 4.126445 4.892006 6.534184 2.462945 0.000000 8.877753 6.150700 6.998271 5.456804 3.639841 5.089341 2.492708 11.248659 3.750357 7.569880 2.637384 4.890872 1.502977 7.717420 8.700798 6.104125 5.192297 0.000000 4.011876 4.121446 5.221097 4.494553 5.739167 5.188380 6.893591 2.444501 5.865883 2.416009 7.104982 5.009627 7.615939 1.403081 2.839318 4.248390 5.558543 8.988906 0.000000 4.338684 4.118349 4.494406 5.224476 6.592515 5.128437 7.919122 2.444497 6.258724 2.417055 7.513463 6.099622 8.388580 2.840413 1.403752 5.023629 7.042786 9.843933 2.465506 0.000000 4.023603 4.654794 5.402325 5.404940 6.639768 5.671166 7.901812 1.387168 6.592841 2.802126 7.884096 5.923726 8.556235 2.460320 2.460039 4.911634 6.614813 9.987279 1.429549 1.429464 0.000000 1.828558 5.101185 6.452164 5.534162 3.744721 4.308518 4.831614 5.391608 4.500629 4.389100 5.817288 2.419725 5.931802 3.933938 4.956744 1.403885 2.797310 7.295841 4.101554 5.087130 4.686697 0.000000 4.100303 6.238596 7.793585 6.044892 3.742000 5.461450 4.178574 7.094147 5.021855 5.891643 5.986398 2.443295 5.530078 5.118543 6.827645 2.832273 1.408529 6.579574 5.432853 7.061496 6.426727 2.414161 0.000000 2.790906 6.130133 7.599131 6.257318 4.274139 5.412208 5.057948 6.051451 5.326599 5.439533 6.506479 2.841438 6.327124 4.701423 6.140124 2.472220 2.460001 7.540359 4.747468 6.170837 5.517056 1.406920 1.415161 0.000000 5.857620 2.451935 2.658430 3.509534 3.306646 1.039861 4.307885 7.561276 2.005229 3.740266 2.715055 4.096314 4.019944 4.743320 4.210734 3.938709 5.481875 5.345327 5.913233 5.496503 6.245007 5.248251 6.475840 6.402748 0.000000 7.872583 4.002485 4.343780 3.936369 3.314043 2.980936 3.349583 9.748359 2.237446 5.702782 1.088288 4.701393 2.253301 6.359597 6.563273 5.336330 5.725397 3.044636 7.706768 7.875515 8.394005 6.734745 7.052428 7.513123 2.750510 0.000000 4.768245 2.934608 4.418766 2.651112 4.144975 4.045185 5.106143 4.621697 4.327883 2.176952 5.372471 3.743194 5.746520 1.094672 3.456578 3.578615 4.296042 7.021759 2.181059 3.934762 3.459929 3.990722 4.645309 4.524253 4.864378 6.016233 0.000000 5.257322 2.923212 2.652908 4.415794 5.981683 3.911172 7.273453 4.622566 5.211260 2.176040 6.277782 5.951743 7.406445 3.455883 1.094644 5.054467 7.176723 8.816068 3.933488 2.182092 3.460018 5.654840 7.585894 6.925641 3.910981 6.390270 4.347225 0.000000 2.923198 3.430766 4.573648 4.249092 2.721433 2.238020 4.087083 5.757849 2.808604 3.260654 4.213388 2.182090 4.771751 3.517084 3.807898 1.091543 3.451645 6.258866 4.236911 4.479760 4.672465 2.185308 3.923808 3.462228 3.098383 4.953120 3.705535 4.186014 0.000000 5.717032 5.881993 7.406293 5.321115 2.648665 4.987498 2.393579 8.448371 4.049785 6.176954 4.566120 2.168620 3.743149 5.609111 7.342270 3.442341 1.091438 4.556389 6.377247 7.940210 7.517888 3.888534 2.187304 3.455558 5.919398 5.644225 4.867112 7.950584 4.340566 0.000000 9.126298 6.981564 7.842775 6.404092 4.062417 5.672157 2.842787 11.855411 4.332254 8.317965 3.335822 5.186922 2.163084 8.443255 9.404495 6.408096 5.363099 1.104894 9.657445 10.505839 10.633235 7.526602 6.689344 7.688960 5.935815 3.779817 7.771230 9.518593 6.623696 4.682490 0.000000 9.576021 6.308631 6.920384 5.658980 4.354592 5.346168 3.403185 11.767694 4.125261 7.894670 2.787437 5.707140 2.154854 8.192226 8.967789 6.817193 6.161766 1.102036 9.521571 10.194949 10.459245 8.085728 7.563711 8.449802 5.400357 2.775971 7.549247 8.967251 6.824195 5.592378 1.788619 0.000000 9.230358 6.465632 7.426801 5.516663 4.035669 5.686552 2.790837 11.386338 4.340513 7.809811 3.362923 5.152847 2.159128 7.794123 9.038998 6.460972 5.228092 1.104272 9.044101 10.133963 10.151310 7.565166 6.577501 7.657784 6.045742 3.818651 6.980949 9.252086 6.737861 4.444999 1.780779 1.787970 0.000000 4.298170 4.982210 6.194182 5.085121 6.137904 5.973163 7.179273 2.687455 6.476539 3.412306 7.685448 5.269227 8.023902 2.165498 3.935101 4.638882 5.541231 9.335374 1.095790 3.459557 2.191121 4.263546 5.222432 4.586510 6.779647 8.369825 2.511471 5.029233 4.860820 6.318802 9.975853 9.949554 9.285076 0.000000 4.830184 4.977929 5.085360 6.198770 7.505618 5.881965 8.858473 2.687342 7.099256 3.413843 8.346278 7.016820 9.290170 3.936354 2.167078 5.854310 7.991214 10.756123 3.459628 1.095955 2.191048 5.851700 7.958917 6.970612 6.128189 8.644438 5.030680 2.514239 5.234189 8.921336 11.395032 11.069359 11.102046 4.367399 0.000000 4.963347 7.211036 8.795155 6.870215 4.617529 6.499202 4.810380 7.789259 5.960939 6.851946 6.808082 3.434244 6.182465 5.965058 7.816871 3.927293 2.167939 7.063222 6.186920 7.982215 7.230341 3.409696 1.095024 2.172722 7.512853 7.888791 5.411747 8.615956 5.018823 2.518334 7.101594 8.100867 6.936850 5.816388 8.883522 0.000000 2.923365 7.030076 8.471746 7.189696 5.367374 6.410991 6.123849 6.019474 6.401688 6.138965 7.597567 3.934658 7.409209 5.310878 6.713079 3.458054 3.455248 8.595518 5.080063 6.527166 5.732696 2.181347 2.193174 1.093279 7.384930 8.598822 5.219494 7.547597 4.360162 4.368529 8.710578 9.522747 8.681449 4.766688 7.245756 2.521498 0.000000 4.641713 6.622255 7.475813 7.137085 8.099296 7.533802 9.277857 1.016165 8.313391 4.791158 9.628309 7.133920 10.116912 4.052674 4.553385 6.149538 7.488210 11.510794 2.658018 3.370591 2.098941 5.482600 6.930277 5.911673 8.205473 10.246484 4.781391 5.517934 6.182622 8.401358 12.097907 12.096918 11.570691 2.467160 3.700791 7.504761 5.748010 0.000000 4.851768 6.621433 7.134165 7.479973 8.549361 7.507483 9.842512 1.016176 8.516219 4.792030 9.847396 7.714349 10.542590 4.553942 4.053735 6.554179 8.328110 11.997360 3.370904 2.658467 2.099270 6.043572 7.904481 6.782471 8.000554 10.338730 5.517741 4.783594 6.306923 9.298591 12.590642 12.480801 12.194344 3.701047 2.467371 8.624044 6.707113 1.742333 0.000000 0.2787631 0.1670423 0.1184235 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= 273 273 273 273 273 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 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= 83983 LenC2= 14188 LenP2D= 43429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.10D-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= 279 279 279 279 279 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1843.84972167219 -1843.78920300703 0.060518665158 -1844.33067070078 -0.541467693744 -1844.48246556524 -0.151794864465 -1844.57044543384 -0.087979868602 -1844.57779616543 -0.007350731586 -1844.57915623967 -0.001360074237 -1844.57942247185 -0.000266232179 -1844.57945042635 -0.000027954502 -1844.57945305989 -0.000002633546 -1844.57966770654 -0.000214646648 -1844.57967272528 -0.000005018735 -1844.57967015922 0.000002566052 -1844.57967321079 -0.000003051568 -1844.57967328452 -0.000000073724 -1844.57967328711 -0.000000002596 -1844.57967328732 -0.000000000206 -1844.57967328734 -0.000000000026 -1844.57967328732 0.000000000024 -1844.57967329 19 1.840194661742e+03 -9.176810728403e+03 3.072931365992e+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. -1.45644710e+00 1.25178305e+00 7.07057584e-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 39 17 16 8 8 7 7 7 7 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 1 -0.035556608 0.002973828 0.027234538 -0.062518352 0.091168643 0.052967371 -0.019788102 -0.170036403 0.064352358 0.081983866 0.032284693 -0.154205292 -0.030156857 0.004296121 0.007228669 0.054861642 0.035515622 0.027179672 0.012711325 0.017228258 -0.010825136 0.016279863 -0.008909473 -0.000411300 -0.030950674 -0.024850306 0.017750233 -0.012284283 0.006252347 0.001431999 0.011043717 -0.013538646 0.003123661 -0.011902735 0.015451979 -0.004508963 0.027846003 -0.020267465 0.000769077 -0.002480820 0.016042357 -0.010555303 -0.012331895 -0.005002708 0.012862179 -0.010351925 0.000216667 0.017939310 0.010635430 0.007953010 -0.015811200 0.013229624 -0.004557081 -0.000910429 0.012695576 0.006111042 -0.012634793 0.001178737 -0.014532074 0.011667558 -0.039331895 0.020721896 0.000972014 0.029361248 -0.002142852 -0.023580324 0.001930417 0.001048427 -0.001262776 -0.011808023 0.014852723 -0.003345217 -0.004436107 -0.001264513 -0.001320977 0.001365787 -0.004199529 -0.000285264 0.005972565 -0.001111610 -0.003509661 0.003115010 -0.006440597 0.001483999 0.001311151 -0.006261206 -0.000284426 0.005060192 -0.005016466 0.000906162 0.005389288 0.004040475 0.002136313 0.001098606 -0.004708825 0.000910632 0.003639493 0.001839228 -0.005316479 -0.001708499 0.004497662 -0.003039208 -0.004893763 -0.001146158 0.003187683 0.000876232 0.004065618 -0.003669942 -0.004741603 0.003751782 0.001106917 -0.002531114 0.003061202 -0.001148890 -0.003812518 0.000612334 0.001415233 0.170036403 0.029192161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1844.67473676255 -1844.67487796507 -0.000141202521 -1844.67475440075 0.000123564318 -1844.67487301016 -0.000118609412 -1844.67488320942 -0.000010199261 -1844.67505604792 -0.000172838500 -1844.67505882776 -0.000002779831 -1844.67504798072 0.000010847039 -1844.67505993391 -0.000011953191 -1844.67506038904 -0.000000455136 -1844.67506039606 -0.000000007019 -1844.67506039703 -0.000000000964 -1844.67506039738 -0.000000000355 -1844.67506039745 -0.000000000063 -1844.67506039742 0.000000000028 -1844.67506040 15 1.837606765971e+03 -9.015631187741e+03 2.994638039973e+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. (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 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 -100.703556 -88.270741 -18.766595 -18.763737 -14.091887 -14.034179 -14.032872 -14.029894 -9.984154 -9.977867 -9.971378 -9.969141 -9.949793 -9.943087 -9.933061 -9.932257 -9.923993 -9.923502 -9.923114 -9.922782 -9.918763 -9.914944 -9.914269 -9.899359 -9.182543 -7.863464 -7.008244 -6.994654 -6.994254 -5.884001 -5.881674 -5.879300 -0.978102 -0.957588 -0.873391 -0.866726 -0.843798 -0.819962 -0.792407 -0.790000 -0.752048 -0.706542 -0.701157 -0.699380 -0.695177 -0.673268 -0.648673 -0.625312 -0.588602 -0.582959 -0.559128 -0.552520 -0.538187 -0.501966 -0.500523 -0.497104 -0.490024 -0.460675 -0.457756 -0.445238 -0.430900 -0.427986 -0.418666 -0.413072 -0.406891 -0.404499 -0.398623 -0.394983 -0.388039 -0.382798 -0.372404 -0.367498 -0.365897 -0.363899 -0.349059 -0.347509 -0.342538 -0.327189 -0.325162 -0.304150 -0.294825 -0.274343 -0.269786 -0.265276 -0.260850 -0.248866 -0.246332 -0.242745 -0.240310 -0.236439 -0.227859 -0.211303 -0.202054 -0.197328 -0.132311 -0.066732 -0.059824 -0.057121 -0.048273 -0.020268 -0.017661 -0.006114 0.012361 0.014937 0.029435 0.042925 0.062957 0.086701 0.086905 0.089721 0.096259 0.097627 0.102382 0.117808 0.122756 0.135098 0.139534 0.142195 0.143414 0.151613 0.155161 0.158298 0.162159 0.166970 0.176317 0.183222 0.189349 0.195321 0.203735 0.208527 0.210123 0.224858 0.239987 0.246549 0.250008 0.253417 0.256614 0.259675 0.279495 0.281165 0.288684 0.293577 0.296400 0.305396 0.307360 0.317934 0.320561 0.322268 0.327496 0.339665 0.341996 0.348173 0.353188 0.358628 0.360781 0.366172 0.369001 0.375370 0.377657 0.382703 0.386623 0.387557 0.393968 0.395849 0.405281 0.412519 0.417758 0.421951 0.431790 0.435688 0.443198 0.447794 0.453560 0.458801 0.466174 0.478139 0.487619 0.498043 0.501086 0.513768 0.525818 0.533185 0.540363 0.557599 0.571452 0.591208 0.595168 0.600461 0.606880 0.610576 0.614860 0.623774 0.626713 0.634296 0.646490 0.649550 0.655599 0.658696 0.670804 0.690965 0.698606 0.708797 0.717149 0.723692 0.740298 0.757375 0.763083 0.780934 0.786553 0.796239 0.806361 0.822797 0.835623 0.855830 0.869717 0.874882 0.887779 0.895878 0.918469 0.921843 0.935207 0.942500 0.960251 0.961770 0.974167 0.991283 0.999424 1.008316 1.017066 1.035281 1.055906 1.066076 1.079009 1.086103 1.097633 1.113208 1.118516 1.159660 1.185577 1.207913 1.229103 1.278321 1.284298 1.305398 1.336088 1.370059 1.383620 1.396207 1.416310 1.453615 1.462626 1.488140 1.522019 1.614768 5.086987 5.121969 5.165987 5.891049 5.913113 5.917933 7.414844 8.828667 22.253843 22.277879 22.370546 22.497651 22.517288 22.528751 22.560503 22.562850 22.610584 22.627478 22.632461 22.684950 22.689297 22.701900 22.755835 22.770615 31.469671 31.472441 31.507106 31.543938 41.420915 41.442409 191.658807 217.732820 137.016887 121.097660 29.119085 29.119294 22.044717 22.047651 22.046722 22.046964 15.956454 15.957977 15.956030 15.956268 15.953294 15.955306 15.954879 15.954799 15.955010 15.955026 15.955250 15.955308 15.952862 15.954232 15.953588 15.955975 21.398168 18.404795 20.479180 20.497455 20.497590 17.466052 17.472240 17.477161 1.908586 2.596046 2.856718 1.854451 1.961246 1.747080 1.629457 2.149265 2.129369 1.964999 1.618754 1.882434 1.630940 1.992103 1.575955 2.426695 1.581656 1.418561 1.665171 1.911393 1.606599 1.553857 1.406852 1.391756 1.561790 1.484212 1.600700 1.536740 1.553810 1.480322 1.572365 1.321228 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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 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|39 H 1S|2S 0.74383 1.22402 0.97464 1.01022 1.08692 0.93248 1.78768 1.80312 1.79674 0.22864 0.22738 0.22813 0.72966 0.92687 0.84279 0.68758 0.97351 0.86953 0.74110 1.22726 0.97905 1.00398 1.15200 0.61302 1.79748 1.79636 1.79629 0.20973 0.20925 0.20915 0.69848 0.69037 0.69041 0.51973 0.40635 0.37069 1.13287 0.85890 0.98058 1.01331 1.21843 0.93172 1.10264 0.49820 0.34768 0.45727 1.13288 0.85889 0.98283 1.01489 1.15012 1.21428 0.88535 0.45623 0.50169 0.32112 1.15927 0.83088 0.83538 0.74710 0.96028 1.00450 1.08434 0.11933 0.18488 0.33103 1.15987 0.83026 0.87616 0.87959 0.98587 1.02156 0.88054 0.26856 0.31454 0.27494 1.16003 0.82998 0.90489 0.85529 0.80724 1.08498 0.93622 0.00723 0.22728 0.27073 1.15903 0.83140 0.81234 0.75971 0.99666 1.08731 1.07168 0.24629 0.37329 0.34691 1.17433 0.81424 0.77036 0.22496 0.89267 0.81815 0.85878 -0.00549 0.05237 0.14060 1.17438 0.81397 0.74456 0.59814 0.79829 0.87845 0.91966 0.00030 0.10990 0.09197 1.17431 0.81413 0.74795 0.55803 0.88109 0.92918 0.83027 0.08281 0.23457 0.22171 1.17437 0.81408 0.76757 0.29813 0.86817 0.83355 0.87634 -0.04817 -0.01542 0.02432 1.17441 0.81414 0.77616 0.31475 0.90864 0.84132 0.81630 -0.08892 0.03365 0.16883 1.17440 0.81404 0.75726 0.52975 0.92227 0.81998 0.86793 0.09735 0.06013 0.14757 1.17440 0.81406 0.75625 0.53639 0.88189 0.85746 0.87061 -0.02483 0.18173 0.16029 1.17431 0.81399 0.75028 0.54424 0.86611 0.92104 0.85372 0.04666 0.07479 0.21838 1.17435 0.81408 0.75188 0.55748 0.91894 0.87336 0.83308 0.17762 0.09320 0.20647 1.17417 0.81436 0.72496 0.70931 0.87205 0.93767 0.93242 0.15490 0.22261 0.21754 1.17432 0.81416 0.74659 0.54155 0.88674 0.86905 0.87729 0.09216 0.22439 0.16245 1.17432 0.81416 0.74610 0.54143 0.91042 0.85159 0.87125 0.18414 0.14474 0.14881 1.17447 0.81411 0.77434 0.30526 0.83847 0.82757 0.88204 -0.06113 0.00838 -0.08887 1.17450 0.81390 0.74799 0.67912 0.77498 0.93425 0.82218 0.01575 0.00867 0.12247 1.17441 0.81413 0.75546 0.53226 0.87062 0.90253 0.83214 0.00778 0.11614 0.17891 1.17437 0.81410 0.75235 0.53547 0.89280 0.89835 0.82822 0.12441 0.12951 0.12430 0.49187 0.19978 0.50997 0.22032 0.50758 0.20924 0.50793 0.21430 0.50071 0.15267 0.50853 0.19774 0.50659 0.25039 0.50951 0.25868 0.50606 0.24683 0.51333 0.25626 0.51342 0.25649 0.51460 0.25168 0.51180 0.23170 0.49374 0.19010 0.49385 0.19056 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 S O O N N N N 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 H -0.073749 0.889319 -0.541620 -0.518279 -0.256984 -0.491890 -0.083870 -0.684629 0.259035 -0.129623 -0.474040 0.407066 0.240732 -0.190679 -0.208249 -0.263497 -0.400440 -0.759970 -0.388700 -0.386951 0.525362 -0.093812 -0.184374 -0.273883 0.308348 0.269707 0.283178 0.277768 0.346620 0.293723 0.243012 0.231802 0.247104 0.230403 0.230081 0.233722 0.256503 0.316165 0.315585 0.00000 -1.38120205e+00 1.59127148e+00 2.18862801e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5107 4.0446 0.0556 5.3560 -107.0300 -165.1091 -154.4059 -12.4589 2.4437 -15.3708 35.1517 -22.9275 -12.2242 -12.4589 2.4437 -15.3708 -105.8517 123.1592 -52.3625 36.6090 0.6101 -13.7076 8.4470 6.5033 -34.6798 10.0059 -5377.4009 -4175.5250 -893.9464 -225.0490 -4.7373 79.6954 -113.1369 122.2318 -64.5256 -1789.7118 -1297.9756 -827.1021 -133.7081 70.7426 60.0659 0 -1844.6750604 4.661E-9 3.895E-5 26.1344123,-17.0459985,-9.0884138,-9.2629019,1.8168081,-11.4277788 C01 [X(C16H15Cl1N4O2S1)] -1.3812021 1.5912715 0.0218863 @ -0.000052117 0.000014319 0.000049991 0.000136235 -0.000019081 -0.000193773 0.000012127 -0.000011844 0.000016345 -0.000084175 -0.000018143 0.000161050 -0.000008740 0.000094426 -0.000030106 0.000009105 0.000051081 -0.000007328 -0.000041316 -0.000041972 -0.000007822 -0.000017725 0.000009085 -0.000010153 0.000027200 -0.000052276 0.000037815 -0.000126454 0.000074559 0.000013256 0.000028783 0.000038118 -0.000000914 0.000051067 -0.000031080 -0.000014271 -0.000003989 -0.000032328 0.000001803 0.000031391 -0.000029110 -0.000009064 0.000042839 -0.000031913 -0.000009466 -0.000047820 0.000006622 0.000018724 -0.000016523 0.000008689 0.000014711 0.000006547 -0.000002525 -0.000014374 -0.000012038 0.000009029 0.000000438 -0.000027294 0.000021001 -0.000013293 0.000026949 -0.000038553 0.000016398 0.000104652 -0.000007936 -0.000055044 0.000018546 -0.000000858 -0.000011722 -0.000034006 0.000007137 0.000010394 -0.000007674 -0.000026300 0.000013072 -0.000006863 0.000002344 0.000002555 -0.000008867 0.000003666 -0.000003393 -0.000004509 0.000003544 0.000005436 0.000005743 -0.000004484 -0.000005392 -0.000009350 0.000006388 -0.000004468 0.000004817 -0.000012384 0.000017033 -0.000004939 -0.000003582 -0.000015578 -0.000000065 0.000022823 0.000009224 -0.000001295 -0.000001782 0.000003767 0.000006596 0.000001027 0.000004419 -0.000003739 -0.000003792 -0.000003864 0.000002031 -0.000002822 0.000001758 0.000003449 0.000001356 0.000003319 0.000001423 -0.000002451 0.000008519 347.71479999999974 AuxInfo=1/0/N:18,23,24,17,11,16,13,22,12,9,1,6,7,5;19,20,14,15,21,10,8,3,4,2/E:;(1,2)(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:39ClS3O1O1NN2N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;;s5;;s5s6;s2;s9;s5;s7s11;s10;s10;s12;s12;s13;s14;s15;s8s19s20;s1s16;s17;s22s23;s6;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000178141 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H15ClN4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.71479999999974 0 1 AuxInfo=1/0/N:18,23,24,17,11,16,13,22,12,9,1,6,7,5;19,20,14,15,21,10,8,3,4,2/E:;(1,2)(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:39ClS3O1O1NN2N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;;s5;;s5s6;s2;s9;s5;s7s11;s10;s10;s12;s12;s13;s14;s15;s8s19s20;s1s16;s17;s22s23;s6;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11344.inp" -scrdir="/scratch/" chk=000178141-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 000178141 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 32 16 16 14 14 14 14 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 1 34.9688527 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 2 2 2 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 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| 0.000263 0.000069 0.107524 0.026091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.368672e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2338.7113527893 286 660 286 94 94 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 0 347.71479999999974 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6.930276 5.911672 8.205473 10.246484 4.781391 5.517934 6.182622 8.401357 12.097907 12.096917 11.570691 2.467159 3.700791 7.504761 5.748010 0.000000 4.851767 6.621433 7.134165 7.479972 8.549361 7.507483 9.842512 1.016175 8.516218 4.792030 9.847395 7.714349 10.542589 4.553942 4.053735 6.554178 8.328110 11.997359 3.370903 2.658466 2.099270 6.043572 7.904480 6.782470 8.000554 10.338730 5.517741 4.783593 6.306923 9.298590 12.590642 12.480800 12.194343 3.701046 2.467371 8.624043 6.707112 1.742333 0.000000 C16H15ClN4O2S 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 0 347.71479999999974 AuxInfo=1/0/N:18,23,24,17,11,16,13,22,12,9,1,6,7,5;19,20,14,15,21,10,8,3,4,2/E:;(1,2)(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:39ClS3O1O1NN2N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;;s5;;s5s6;s2;s9;s5;s7s11;s10;s10;s12;s12;s13;s14;s15;s8s19s20;s1s16;s17;s22s23;s6;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s23;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2787631 0.1670423 0.1184235 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= 83983 LenC2= 14188 LenP2D= 43429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.10D-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= 279 279 279 279 279 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1843.92215859999 -1844.12734172244 -0.205183122444 -1843.43549251782 0.691849204615 -1843.86199060567 -0.426498087844 -1844.57950252670 -0.717511921030 -1844.52997262563 0.049529901064 -1844.41760385569 0.112368769945 -1844.66499432587 -0.247390470184 -1844.67265668989 -0.007662364017 -1844.67464381710 -0.001987127208 -1844.67481130118 -0.000167484086 -1844.67490400863 -0.000092707445 -1844.67491543033 -0.000011421705 -1844.67497464421 -0.000059213882 -1844.67497767710 -0.000003032887 -1844.67496675577 0.000010921335 -1844.67497907807 -0.000012322302 -1844.67497975935 -0.000000681282 -1844.67497977088 -0.000000011529 -1844.67497977263 -0.000000001748 -1844.67497977286 -0.000000000235 -1844.67497977291 -0.000000000049 -1844.67497977299 -0.000000000082 -1844.67497977 23 1.837607216601e+03 -9.015632290254e+03 2.994638741091e+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= 750000000 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= 1.80D-14 1.00D-09 XBig12= 1.82D+03 2.99D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 5.45D+02 4.34D+00. 117 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 2.99D+00 3.29D-01. 117 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 2.98D-03 5.81D-03. 99 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 8.85D-07 5.79D-05. 21 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.39D-10 9.19D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.70D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 591 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.701 8.218 262.873 -9.729 39.447 166.713 891.789 -45.842 656.638 -42.993 120.985 409.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7526.200S 2017-09-14T05:14:16.000+02:00 -100.70352 -88.27074 -18.76658 -18.76374 -14.09188 -14.03417 -14.03286 -14.02990 -9.98415 -9.97785 -9.97137 -9.96914 -9.94980 -9.94309 -9.93305 -9.93226 -9.92398 -9.92350 -9.92312 -9.92279 -9.91877 -9.91494 -9.91427 -9.89936 -9.18251 -7.86346 -7.00821 -6.99463 -6.99422 -5.88400 -5.88167 -5.87930 -0.97811 -0.95759 -0.87339 -0.86672 -0.84380 -0.81996 -0.79240 -0.78999 -0.75205 -0.70654 -0.70116 -0.69938 -0.69518 -0.67326 -0.64867 -0.62531 -0.58860 -0.58296 -0.55913 -0.55252 -0.53819 -0.50196 -0.50052 -0.49710 -0.49003 -0.46068 -0.45775 -0.44524 -0.43090 -0.42798 -0.41866 -0.41307 -0.40689 -0.40450 -0.39863 -0.39498 -0.38803 -0.38280 -0.37240 -0.36750 -0.36589 -0.36390 -0.34906 -0.34751 -0.34254 -0.32719 -0.32516 -0.30415 -0.29481 -0.27434 -0.26976 -0.26528 -0.26085 -0.24886 -0.24633 -0.24275 -0.24031 -0.23644 -0.22786 -0.21130 -0.20205 -0.19733 -0.13231 -0.06672 -0.05982 -0.05713 -0.04827 -0.02026 -0.01766 -0.00611 0.01237 0.01496 0.02943 0.04293 0.06296 0.08670 0.08691 0.08972 0.09626 0.09764 0.10239 0.11781 0.12276 0.13510 0.13954 0.14221 0.14341 0.15162 0.15517 0.15830 0.16216 0.16698 0.17630 0.18324 0.18937 0.19534 0.20375 0.20853 0.21015 0.22488 0.23999 0.24657 0.25001 0.25341 0.25662 0.25970 0.27956 0.28120 0.28869 0.29360 0.29643 0.30539 0.30743 0.31796 0.32057 0.32227 0.32752 0.33968 0.34200 0.34822 0.35316 0.35867 0.36077 0.36616 0.36902 0.37540 0.37768 0.38276 0.38667 0.38764 0.39399 0.39585 0.40530 0.41254 0.41777 0.42195 0.43181 0.43570 0.44321 0.44780 0.45357 0.45884 0.46619 0.47816 0.48765 0.49802 0.50110 0.51378 0.52581 0.53317 0.54040 0.55760 0.57147 0.59123 0.59517 0.60048 0.60689 0.61057 0.61488 0.62376 0.62668 0.63433 0.64649 0.64954 0.65558 0.65870 0.67080 0.69095 0.69859 0.70883 0.71715 0.72372 0.74032 0.75738 0.76309 0.78093 0.78655 0.79625 0.80636 0.82279 0.83565 0.85585 0.86972 0.87489 0.88779 0.89586 0.91847 0.92185 0.93521 0.94249 0.96025 0.96178 0.97416 0.99130 0.99945 1.00832 1.01708 1.03532 1.05591 1.06606 1.07905 1.08610 1.09764 1.11323 1.11851 1.15965 1.18563 1.20792 1.22911 1.27830 1.28429 1.30540 1.33609 1.37004 1.38367 1.39621 1.41631 1.45360 1.46264 1.48815 1.52204 1.61478 5.08700 5.12195 5.16599 5.89112 5.91311 5.91798 7.41484 8.82869 22.25385 22.27788 22.37055 22.49766 22.51730 22.52876 22.56051 22.56285 22.61059 22.62748 22.63246 22.68496 22.68930 22.70190 22.75584 22.77061 31.46968 31.47244 31.50711 31.54394 41.42092 41.44241 191.65881 217.73285 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 S O O N N N N 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 H -0.073884 0.889299 -0.541594 -0.518343 -0.257111 -0.492081 -0.083894 -0.684736 0.259422 -0.129366 -0.474159 0.407035 0.240823 -0.190931 -0.208314 -0.263425 -0.400598 -0.760003 -0.388626 -0.387111 0.525522 -0.093492 -0.184355 -0.273914 0.308331 0.269707 0.283220 0.277810 0.346628 0.293728 0.243013 0.231799 0.247107 0.230418 0.230105 0.233693 0.256518 0.316168 0.315587 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 Cl S O O N N N N C C C C C C C C C C C C C C C C -0.073884 0.889299 -0.541594 -0.518343 -0.257111 -0.183749 -0.083894 -0.052981 0.259422 -0.129366 -0.204452 0.407035 0.240823 0.092289 0.069496 0.083203 -0.106870 -0.038084 -0.158207 -0.157006 0.525522 -0.093492 0.049338 -0.017396 0.00000 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