Gaussian 09 GINC-KIMIK2026 CBGUSER 000178799 EM64L-G09RevD.01 13-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 230.22089999999992 0 1 AuxInfo=1/0/N:17,16,15,4,12,13,5,6,10,11,7,8,9,14,3,2,1/E:(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;s9;s10;s11;s1s2s3;s12s13;s1;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25291.inp" -scrdir="/scratch/" chk=000178799.chk nprocshared=4 mem=7GB #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 000178799 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 16 16 16 17 17 17 14 16 14 8 14 28 5 6 18 19 7 20 21 8 22 23 9 24 25 26 27 10 11 12 29 13 30 15 31 15 32 33 17 34 35 36 37 38 1.7613 1.806 1.2242 1.4373 1.3811 1.0156 1.5324 1.5323 1.0965 1.0962 1.5329 1.0976 1.0976 1.5254 1.0965 1.0972 1.5081 1.0981 1.0981 1.0956 1.0952 1.3867 1.3867 1.3948 1.0863 1.3949 1.0862 1.3947 1.0861 1.3949 1.0862 1.0861 1.5169 1.0948 1.0948 1.0954 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 14 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 3 3 3 6 6 26 7 7 10 9 9 12 9 9 13 10 10 15 11 11 15 1 1 2 12 12 13 1 1 1 17 17 34 16 16 16 36 36 37 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 16 14 28 28 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 10 11 11 12 29 29 13 30 30 15 31 31 15 32 32 2 3 3 13 33 33 17 34 35 34 35 35 36 37 38 37 38 38 100.5454 123.8392 118.2058 117.9547 111.1639 109.5884 108.8634 109.6898 110.1949 107.2535 113.0201 109.2383 109.2747 109.265 109.4032 106.4255 112.4931 109.4593 109.3257 108.8622 109.463 107.0893 113.813 109.5251 109.5469 109.2035 109.1317 105.2685 112.5951 108.8887 107.3767 109.4975 110.4459 107.9034 119.403 119.4155 121.1816 119.4126 121.1335 119.4537 119.4043 121.13 119.4656 119.9942 120.0108 119.995 119.9959 120.0019 120.0022 123.1076 110.2417 126.6507 120.0114 119.9985 119.9901 110.5646 109.429 109.459 109.6245 109.4729 108.2525 111.5722 111.5642 109.8941 108.5537 107.5474 107.5426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 14 14 14 28 28 28 8 8 28 28 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 24 24 25 25 7 7 11 11 7 7 10 10 9 9 29 29 9 9 30 30 10 10 31 31 11 11 32 32 1 1 1 34 34 34 35 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 16 16 16 8 8 8 8 8 8 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 3 17 34 35 6 26 27 6 26 27 1 2 1 2 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 3 26 27 3 26 27 3 26 27 10 11 10 11 10 11 12 29 12 29 13 30 13 30 15 31 15 31 15 32 15 32 13 33 13 33 12 33 12 33 36 37 38 36 37 38 36 37 38 0.0426 179.9927 178.7567 -60.3992 58.0814 -89.9905 31.6429 148.2276 89.8417 -148.5249 -31.9403 -179.966 -0.0181 0.2014 -179.8506 -178.8616 -56.9933 59.067 59.7216 -178.4102 -62.3498 -57.2965 64.5718 -179.3678 179.4688 -59.3724 57.64 -59.1737 61.9851 178.9976 58.6842 179.843 -63.1446 179.4669 -57.9877 56.9985 57.6137 -179.8409 -64.8547 -58.5338 64.0116 178.9978 -61.0199 177.6931 59.0051 177.4804 56.1934 -62.4945 60.7309 -60.5562 -179.2441 -89.9637 90.0024 147.3143 -32.7195 32.7327 -147.3012 179.9835 0.1086 0.018 -179.857 -179.9749 -0.1115 -0.0094 179.854 -0.0151 -179.9632 179.862 -0.0861 -0.0021 179.9627 -179.8678 0.0971 0.0039 -179.9766 179.952 -0.0285 0.0048 179.9853 -179.9601 0.0204 -60.7895 60.8223 -179.9891 178.4826 -59.9055 59.283 59.8775 -178.5107 -59.3222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54375 LenC2= 8952 LenP2D= 27726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.03D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00142 0.00322 0.00332 0.00340 0.00424 0.00486 0.00796 0.00901 0.01152 0.01628 0.01824 0.02139 0.02157 0.02158 0.02162 0.02180 0.02211 0.02215 0.02245 0.03486 0.03503 0.03552 0.04134 0.04354 0.04606 0.04761 0.04804 0.04864 0.05178 0.05345 0.05498 0.05613 0.05730 0.06409 0.08306 0.08324 0.08594 0.09092 0.09883 0.10982 0.12205 0.12245 0.12348 0.12845 0.12994 0.13504 0.14649 0.15847 0.15934 0.15997 0.15999 0.16000 0.16023 0.16129 0.16299 0.17124 0.20392 0.20515 0.21684 0.21818 0.22001 0.22020 0.22129 0.22505 0.22985 0.23379 0.24822 0.24900 0.24933 0.26408 0.28563 0.29223 0.29548 0.30691 0.31266 0.32834 0.33544 0.33894 0.33939 0.33947 0.33995 0.34020 0.34063 0.34096 0.34135 0.34194 0.34229 0.34283 0.34302 0.34475 0.34597 0.35236 0.35254 0.35264 0.35280 0.35357 0.39049 0.40334 0.42324 0.42975 0.45330 0.46011 0.46405 0.47611 0.48165 0.50067 0.55473 RFO step: Lambda=-8.96916516D-09. 1 2 0.00081686 0.00000028 0.00000015 0.00000002 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 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 3.56691 3.58238 2.37720 2.79385 2.59835 1.92992 2.91941 2.91801 2.10018 2.09680 2.93712 2.09491 2.09516 2.92317 2.09608 2.09184 2.87584 2.09418 2.09391 2.08598 2.09159 2.68201 2.68192 2.67064 2.07410 2.67085 2.07422 2.67280 2.07141 2.67256 2.07146 2.07087 2.89871 2.08306 2.08535 2.08518 2.08634 2.09269 1.70600 2.12720 2.08224 2.07216 1.96701 1.90645 1.90279 1.91184 1.91128 1.86147 1.97111 1.91272 1.91535 1.90267 1.90339 1.85493 1.98858 1.91070 1.92020 1.88146 1.89639 1.86194 1.96274 1.89615 1.89441 1.92129 1.92134 1.86503 1.98201 1.87259 1.87989 1.91429 1.92517 1.88684 2.10849 2.10951 2.06456 2.11157 2.08231 2.08929 2.11164 2.08238 2.08915 2.09669 2.09267 2.09382 2.09660 2.09279 2.09378 2.15213 1.94684 2.18405 2.08531 2.09891 2.09896 1.96598 1.83123 1.83296 1.96653 1.94528 1.91398 1.93051 1.94917 1.91750 1.89286 1.88467 1.88740 0.12355 -3.03645 1.60632 -2.53157 -0.51401 -1.54386 0.57444 2.60208 1.53645 -2.62844 -0.60080 -3.12910 -0.00633 0.07344 -3.08697 -3.12022 -0.99538 1.03531 1.03366 -3.12468 -1.09399 -0.99422 1.13062 -3.12187 -3.11118 -1.00318 1.03763 -0.98492 1.12308 -3.11929 1.05082 -3.12437 -1.08356 -3.13935 -1.00814 1.01378 1.01334 -3.13863 -1.11672 -1.00498 1.12623 -3.13504 -1.08170 3.10668 1.03032 3.07723 0.98242 -1.09394 1.06571 -1.02909 -3.10545 -1.54055 1.56259 2.62572 -0.55433 0.57417 -2.60588 3.10186 -0.04519 -0.00224 3.13389 -3.10184 0.04575 0.00224 -3.13335 0.00034 3.13768 -3.13578 0.00157 -0.00033 -3.13716 3.13523 -0.00160 0.00162 3.13858 -3.13572 0.00124 -0.00162 -3.13858 3.13521 -0.00175 -1.08572 1.02423 3.11847 3.12985 -1.04339 1.05085 0.96946 3.07941 -1.10953 0.00004 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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0.00001 0.00000 -0.00031 -0.00035 -0.00037 -0.00038 -0.00042 -0.00045 -0.00022 -0.00026 -0.00028 3.56714 3.58221 2.37722 2.79385 2.59830 1.92992 2.91941 2.91801 2.10018 2.09680 2.93711 2.09491 2.09516 2.92318 2.09608 2.09184 2.87583 2.09419 2.09391 2.08598 2.09160 2.68201 2.68193 2.67064 2.07410 2.67084 2.07422 2.67279 2.07141 2.67257 2.07146 2.07087 2.89873 2.08309 2.08534 2.08517 2.08635 2.09268 1.70596 2.12723 2.08227 2.07215 1.96702 1.90645 1.90280 1.91184 1.91126 1.86146 1.97110 1.91273 1.91534 1.90266 1.90341 1.85493 1.98859 1.91071 1.92018 1.88144 1.89638 1.86195 1.96276 1.89614 1.89441 1.92129 1.92133 1.86504 1.98201 1.87256 1.87992 1.91428 1.92516 1.88685 2.10852 2.10950 2.06455 2.11158 2.08230 2.08929 2.11165 2.08238 2.08914 2.09669 2.09266 2.09382 2.09661 2.09279 2.09378 2.15206 1.94684 2.18412 2.08530 2.09892 2.09896 1.96594 1.83135 1.83302 1.96646 1.94533 1.91387 1.93048 1.94911 1.91755 1.89288 1.88471 1.88739 0.12374 -3.03614 1.60619 -2.53174 -0.51422 -1.54466 0.57360 2.60126 1.53649 -2.62844 -0.60078 -3.12867 -0.00576 0.07303 -3.08725 -3.12025 -0.99541 1.03527 1.03362 -3.12473 -1.09404 -0.99426 1.13057 -3.12193 -3.11121 -1.00321 1.03760 -0.98494 1.12306 -3.11931 1.05078 -3.12441 -1.08359 -3.13934 -1.00812 1.01379 1.01335 -3.13862 -1.11671 -1.00498 1.12624 -3.13503 -1.08167 3.10675 1.03039 3.07724 0.98248 -1.09388 1.06573 -1.02904 -3.10540 -1.54144 1.56168 2.62484 -0.55523 0.57328 -2.60678 3.10185 -0.04520 -0.00224 3.13390 -3.10183 0.04579 0.00223 -3.13333 0.00035 3.13768 -3.13577 0.00156 -0.00033 -3.13716 3.13521 -0.00162 0.00159 3.13857 -3.13574 0.00124 -0.00160 -3.13857 3.13522 -0.00175 -1.08602 1.02388 3.11810 3.12947 -1.04381 1.05041 0.96925 3.07915 -1.10981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.002934 0.000817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.014733e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 16 16 16 17 17 17 14 16 14 8 14 28 5 6 18 19 7 20 21 8 22 23 9 24 25 26 27 10 11 12 29 13 30 15 31 15 32 33 17 34 35 36 37 38 1.8875 1.8957 1.258 1.4784 1.375 1.0213 1.5449 1.5441 1.1114 1.1096 1.5543 1.1086 1.1087 1.5469 1.1092 1.107 1.5218 1.1082 1.108 1.1039 1.1068 1.4193 1.4192 1.4132 1.0976 1.4134 1.0976 1.4144 1.0961 1.4143 1.0962 1.0959 1.5339 1.1023 1.1035 1.1034 1.104 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 8 8 14 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 3 3 3 6 6 26 7 7 10 9 9 12 9 9 13 10 10 15 11 11 15 1 1 2 12 12 13 1 1 1 17 17 34 16 16 16 36 36 37 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 16 14 28 28 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 10 11 11 12 29 29 13 30 30 15 31 31 15 32 32 2 3 3 13 33 33 17 34 35 34 35 35 36 37 38 37 38 38 97.7464 121.8794 119.3038 118.726 112.7016 109.2314 109.0217 109.5401 109.5082 106.6543 112.9364 109.591 109.7412 109.0148 109.0563 106.2797 113.9373 109.4753 110.0191 107.7995 108.655 106.6815 112.4569 108.6417 108.5416 110.0816 110.0846 106.8584 113.5605 107.2915 107.7095 109.681 110.3043 108.1079 120.8077 120.8661 118.2907 120.984 119.3076 119.7076 120.9879 119.3118 119.6994 120.1314 119.9011 119.967 120.1265 119.9081 119.9649 123.308 111.5457 125.1371 119.4793 120.2587 120.2615 112.6425 104.9215 105.0206 112.6739 111.4561 109.663 110.61 111.6793 109.8646 108.4528 107.9839 108.1403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 14 14 14 14 28 28 28 8 8 28 28 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 24 24 25 25 7 7 11 11 7 7 10 10 9 9 29 29 9 9 30 30 10 10 31 31 11 11 32 32 1 1 1 34 34 34 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 14 14 16 16 16 8 8 8 8 8 8 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 3 17 34 35 6 26 27 6 26 27 1 2 1 2 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 3 26 27 3 26 27 3 26 27 10 11 10 11 10 11 12 29 12 29 13 30 13 30 15 31 15 31 15 32 15 32 13 33 13 33 12 33 12 33 36 37 38 36 37 38 36 37 7.079 -173.9759 92.0354 -145.0484 -29.4504 -88.4564 32.9128 149.0881 88.0321 -150.5987 -34.4234 -179.2844 -0.3625 4.2075 -176.8706 -178.7753 -57.0309 59.3191 59.2246 -179.0311 -62.6811 -56.9644 64.7799 -178.8701 -178.2573 -57.4778 59.4519 -56.4315 64.348 -178.7223 60.2075 -179.013 -62.0833 -179.8715 -57.7619 58.0851 58.06 -179.8304 -63.9834 -57.5813 64.5283 -179.6247 -61.9767 177.9998 59.0332 176.3122 56.2887 -62.6779 61.0608 -58.9627 -177.9293 -88.267 89.5297 150.4428 -31.7605 32.8976 -149.3057 177.7237 -2.589 -0.1286 179.5587 -177.7225 2.6215 0.1284 -179.5275 0.0193 179.7758 -179.6668 0.0897 -0.019 -179.7461 179.6357 -0.0915 0.0927 179.8274 -179.6636 0.0711 -0.0929 -179.8276 179.6342 -0.1005 -62.2069 58.6841 178.6753 179.3272 -59.7817 60.2095 55.5462 176.4372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.22089999999992 AuxInfo=1/0/N:17,16,15,4,12,13,5,6,10,11,7,8,9,14,3,2,1/E:(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;s9;s10;s11;s1s2s3;s12s13;s1;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.637469 0.000000 2.587063 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4.375136 9.093398 2.853882 2.450417 2.450342 1.414386 1.414259 10.240373 0.000000 1.895716 2.957175 4.117537 6.560376 7.582505 5.995696 8.429065 5.340210 9.578832 9.607932 10.814076 10.835639 11.921023 2.849757 11.935154 0.000000 2.861057 3.628217 4.822520 6.655633 7.410805 6.243394 8.162210 5.955607 9.141083 8.952333 10.446695 10.087294 11.437737 3.633400 11.279103 1.533930 0.000000 5.771777 5.299690 3.434208 1.111368 2.180108 2.183458 2.818947 2.815607 4.230072 5.282550 4.852747 6.577746 6.237028 4.647473 6.988889 7.223541 7.471746 0.000000 4.539707 4.399029 2.790866 1.109578 2.176055 2.181713 2.797036 2.843710 4.215342 4.841801 5.269139 6.228538 6.567230 3.674523 6.980231 5.866437 5.904188 1.781329 0.000000 6.402931 5.443953 4.709741 2.182687 1.108580 2.795280 2.183443 4.255307 2.784009 3.159529 3.798355 4.331972 4.819098 5.255421 5.044047 7.218385 6.866968 3.097425 2.539269 0.000000 7.330540 6.209653 5.125230 2.184719 1.108709 2.815667 2.184078 4.252118 2.780967 3.778772 3.174731 4.801649 4.341139 5.985849 5.038745 8.364530 8.257136 2.531453 3.095372 1.774058 0.000000 5.975934 4.295123 3.455934 2.181002 2.796994 1.109195 4.255040 2.161512 5.248199 6.080059 5.750067 7.184086 6.906400 4.270642 7.553086 6.940668 7.208833 2.542934 3.097322 3.107363 2.584601 0.000000 4.771369 3.095432 2.787594 2.186328 2.820119 1.106953 4.260910 2.171086 5.264116 5.732696 6.133235 6.899919 7.237113 3.157774 7.579164 5.495083 5.557806 3.102091 2.533330 2.588731 3.167203 1.777796 0.000000 7.581591 7.377072 5.704846 2.799245 2.178289 4.244440 1.108194 5.280993 2.168452 3.418964 2.707470 4.602567 4.100509 6.742666 4.878935 8.939491 8.824902 2.577887 3.106669 3.090895 2.531678 4.448549 4.787868 0.000000 6.690243 6.744520 5.337259 2.800161 2.176872 4.231565 1.108048 5.285951 2.168381 2.711359 3.415625 4.102872 4.600123 6.104288 4.878753 7.876664 7.537665 3.141115 2.555927 2.525688 3.090326 4.771711 4.424733 1.779911 0.000000 4.424287 2.562145 2.091519 3.532983 4.750009 2.182077 6.086114 1.103856 7.306200 8.005245 8.010575 9.223735 9.228482 2.612013 9.783613 5.325318 6.037487 3.813572 3.849576 4.906966 4.899838 2.464634 2.494277 6.245728 6.252767 0.000000 4.755947 3.863174 2.099138 2.846473 4.272119 2.192285 5.323386 1.106821 6.691693 7.606308 7.309917 8.893678 8.640990 3.323490 9.359770 6.148938 6.870143 2.618461 3.202031 4.805089 4.450794 2.517837 3.094327 5.196123 5.506846 1.789698 0.000000 2.701245 3.226059 1.021272 3.177867 4.655167 3.075599 5.382343 2.169514 6.845027 7.467015 7.821450 8.856487 9.158201 2.069637 9.623574 4.411811 5.106363 3.305677 2.646189 4.952056 5.335444 4.028004 3.478667 5.442658 5.071498 2.976401 2.390570 0.000000 8.066605 7.833465 7.062972 4.638494 3.461717 5.686208 2.758692 6.990722 2.178063 1.097566 3.432517 2.176993 3.917341 7.487799 3.442561 8.793078 8.049319 5.290229 4.486953 3.028988 4.105629 6.097586 5.445253 3.744244 2.508513 7.764713 7.463943 7.013581 0.000000 9.812541 9.139869 7.746566 4.652401 3.483132 5.733021 2.759972 7.001563 2.178116 3.432610 1.097627 3.917285 2.177054 8.738018 3.442484 11.009250 10.790682 4.497584 5.275608 4.134720 3.062116 5.498245 6.174321 2.500874 3.738967 7.774858 6.916542 7.671142 4.340946 0.000000 10.474657 10.007061 9.427571 6.838882 5.432292 7.762841 4.734496 9.193736 3.454494 2.177904 3.915805 1.096144 3.438025 9.813842 2.179642 11.036104 10.153483 7.428599 6.879250 4.972646 5.690863 7.943555 7.467295 5.552272 4.805240 9.872266 9.660230 9.453354 2.503602 5.013405 0.000000 11.873253 11.060919 9.950737 6.848453 5.446093 7.797345 4.735366 9.202106 3.454639 3.915943 2.178099 3.438053 1.096169 10.799252 2.179526 12.873842 12.442037 6.886097 7.418512 5.714795 4.989836 7.492896 8.015212 4.801540 5.548696 9.880364 9.243430 9.951680 5.013484 2.503733 4.346121 0.000000 12.162559 11.438787 10.661411 7.721201 6.201911 8.640292 5.470953 10.130500 3.949735 3.444547 3.444527 2.182534 2.182449 11.261290 1.095855 12.894142 12.178943 8.066197 8.058745 6.047721 6.042169 8.527990 8.556164 5.955231 5.955007 10.785517 10.411189 10.701406 4.348371 4.348341 2.514120 2.514016 0.000000 2.425899 3.898049 4.914020 7.506035 8.584269 6.978961 9.368629 6.200050 10.551535 10.581089 11.798772 11.820640 12.924942 3.717854 12.939325 1.102310 2.207178 8.095953 6.770874 8.262440 9.383789 7.925974 6.545004 9.831569 8.767433 6.171421 6.915361 5.090734 9.742009 11.977431 12.004867 13.882710 13.903548 0.000000 2.428134 2.348499 4.027407 6.568871 7.602310 5.760127 8.618290 5.044858 9.753863 9.840998 10.919564 11.045254 12.018784 2.664037 12.080352 1.103522 2.192956 7.243307 6.037428 7.224569 8.269106 6.593988 5.221089 9.129131 8.193902 4.811676 5.900734 4.545637 9.095025 11.073165 11.282113 12.931807 13.030387 1.803183 0.000000 3.078409 3.192302 4.419081 5.876981 6.506483 5.448838 7.320369 5.379954 8.229895 8.022063 9.517115 9.129707 10.471157 3.316511 10.300956 2.182223 1.103430 6.778995 5.199273 5.886574 7.324035 6.381875 4.665366 8.048084 6.762898 5.483344 6.366319 4.807768 7.148063 9.890025 9.206879 11.469179 11.188915 3.116362 2.516261 0.000000 3.063519 4.449650 5.214526 6.858270 7.573127 6.685890 8.125813 6.450015 9.093595 8.842647 10.449272 9.982151 11.433402 4.193372 11.226624 2.196148 1.104044 7.636225 5.980305 7.062343 8.509289 7.715000 6.071127 8.775428 7.378658 6.692465 7.292263 5.296172 7.880562 10.831554 10.006503 12.466655 12.125139 2.576428 3.116371 1.790997 0.000000 3.841762 4.280775 5.782969 7.611436 8.292700 7.101830 9.089089 6.836237 9.987263 9.712046 11.289182 10.772190 12.216875 4.518923 11.984654 2.175706 1.107401 8.467527 6.913154 7.666408 9.098092 8.006615 6.332486 9.802605 8.487351 6.795705 7.788870 6.143670 8.793293 11.676135 10.761798 13.224938 12.838676 2.553344 2.557619 1.788419 1.790687 0.000000 0.7906517 0.1133390 0.1044715 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= 205 206 206 206 206 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54375 LenC2= 8999 LenP2D= 27829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 208 208 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1072.70704948216 -1072.57758886136 0.129460620798 -1072.96254579561 -0.384956934252 -1072.86421906821 0.098326727399 -1073.09620739566 -0.231988327453 -1073.14029038911 -0.044082993448 -1073.14084355514 -0.000553166032 -1073.14112672793 -0.000283172786 -1073.14113194501 -0.000005217078 -1073.14113490055 -0.000002955547 -1073.14135184647 -0.000216945920 -1073.14135212249 -0.000000276016 -1073.14135201271 0.000000109777 -1073.14135216019 -0.000000147473 -1073.14135216613 -0.000000005947 -1073.14135216626 -0.000000000128 -1073.14135216629 -0.000000000030 -1073.14135216631 -0.000000000021 -1073.14135217 18 1.069751132429e+03 -4.931208342980e+03 1.581064758416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37822716e-01 1.46231890e-01 -6.65419833e-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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003066421 -0.019519103 -0.047093499 0.006763086 0.010469737 0.053264855 0.010989893 -0.008711307 -0.005684088 -0.003780819 -0.000320831 0.007082089 0.000870626 0.000277756 -0.002171932 -0.003660371 -0.001273461 -0.003167150 -0.000214122 -0.001113145 -0.006121377 -0.003149574 0.009906657 0.009115716 0.029723429 0.010146449 -0.013411301 -0.002053316 -0.014405814 0.006320831 -0.012477585 0.009656514 0.001512658 -0.000862492 -0.012135405 0.004998935 -0.009792019 0.008716521 0.000732362 -0.021993686 0.016060283 -0.026845527 -0.012345564 -0.004142230 0.005058047 0.014901136 -0.011014455 0.020210785 0.002076655 -0.004206581 -0.005147275 -0.001374928 0.005803621 -0.006859699 0.004203601 -0.005744681 -0.003445261 0.000667528 -0.004591331 0.005284614 -0.003911547 0.005088314 0.003423503 -0.003509716 0.005914345 0.003757852 0.002036418 -0.003426023 0.004981676 0.000122455 0.006375196 -0.003838569 0.005204422 -0.005155776 -0.001385028 0.004354825 0.002357759 0.003943564 -0.001949633 0.007277114 -0.003724822 -0.000291465 -0.001732118 -0.004612604 0.006378767 -0.002902047 -0.001513226 0.002635837 0.005849784 -0.003306743 -0.001184738 -0.006475539 0.002299218 -0.005702696 0.004007542 0.000192854 -0.006036297 -0.002118718 0.002281508 0.000669579 0.004920146 0.003202589 -0.003781074 0.001670130 0.004549200 -0.003376742 -0.004139987 -0.003281215 0.003240672 0.001186359 -0.005300497 0.003543034 -0.002555675 0.004696956 0.053264855 0.010114658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.16085629450 -1073.16088266861 -0.000026374112 -1073.16088268670 -0.000000018086 -1073.16088274742 -0.000000060729 -1073.16088277795 -0.000000030524 -1073.16088278386 -0.000000005909 -1073.16088278396 -0.000000000101 -1073.16088278400 -0.000000000042 -1073.16088278399 0.000000000009 -1073.16088278 9 1.068497300887e+03 -4.900062170734e+03 1.566276093372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.081927 -18.750374 -14.036200 -10.018754 -9.941293 -9.923579 -9.912027 -9.904070 -9.903924 -9.902679 -9.901571 -9.901302 -9.899086 -9.899043 -9.898128 -9.896076 -9.887517 -7.683333 -5.706246 -5.701541 -5.693165 -0.961511 -0.855371 -0.775028 -0.734482 -0.723498 -0.702879 -0.670496 -0.669264 -0.641927 -0.614360 -0.570035 -0.547194 -0.542663 -0.535097 -0.520277 -0.515760 -0.459414 -0.455147 -0.427868 -0.418104 -0.407756 -0.401713 -0.399280 -0.393991 -0.380670 -0.377243 -0.369904 -0.364091 -0.359624 -0.349941 -0.343169 -0.338646 -0.332764 -0.318301 -0.310092 -0.308388 -0.304652 -0.293809 -0.292986 -0.283943 -0.283684 -0.282182 -0.227786 -0.222836 -0.219793 -0.214074 -0.201881 -0.035197 -0.033442 -0.019578 -0.004736 0.022565 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08193 -18.75037 -14.03620 -10.01875 -9.94129 -9.92358 -9.91203 -9.90407 -9.90392 -9.90268 -9.90157 -9.90130 -9.89909 -9.89904 -9.89813 -9.89608 -9.88752 -7.68333 -5.70625 -5.70154 -5.69316 -0.96151 -0.85537 -0.77503 -0.73448 -0.72350 -0.70288 -0.67050 -0.66926 -0.64193 -0.61436 -0.57003 -0.54719 -0.54266 -0.53510 -0.52028 -0.51576 -0.45941 -0.45515 -0.42787 -0.41810 -0.40776 -0.40171 -0.39928 -0.39399 -0.38067 -0.37724 -0.36990 -0.36409 -0.35962 -0.34994 -0.34317 -0.33865 -0.33276 -0.31830 -0.31009 -0.30839 -0.30465 -0.29381 -0.29299 -0.28394 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-0.94586 -0.65022 1.85023 0.48574 -0.22402 0.58863 0.16855 -0.04102 0.11838 0.02509 -0.04538 0.05395 0.10432 -0.11932 0.01280 0.04552 -0.02091 -0.00360 -0.00485 -0.07790 0.06294 -0.09299 0.06401 -0.17857 -0.00464 -0.01943 -0.01388 -0.11060 0.00495 0.00016 0.00328 -0.11897 -0.01008 -0.00248 0.00032 0.00285 -0.00062 -0.00005 -0.00748 -0.00347 -0.03549 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74106 1.22733 0.97792 1.00813 1.07508 0.85296 1.80095 1.79856 1.79574 0.21077 0.21110 0.21174 0.72760 0.69768 0.65870 0.68706 0.63271 0.58974 1.13253 0.85918 0.97486 0.85477 1.17332 1.16476 1.03805 0.40772 0.40952 0.21400 1.15915 0.83121 0.82488 0.68587 1.06261 1.06825 0.98123 0.28203 0.26235 0.16373 1.17430 0.81425 0.72385 0.61462 0.87051 0.90685 0.87749 0.08005 0.16208 0.13562 1.17433 0.81420 0.72608 0.61917 0.86206 0.91048 0.87426 0.07821 0.19512 0.12578 1.17430 0.81422 0.72544 0.61559 0.85946 0.91473 0.88310 0.05419 0.19116 0.13469 1.17426 0.81416 0.72083 0.69520 0.87339 0.91839 0.88162 0.10721 0.22876 0.15151 1.17434 0.81424 0.73238 0.64371 0.87274 0.85158 0.90255 0.10127 0.13808 0.18427 1.17443 0.81396 0.75753 0.39645 0.89154 0.90813 0.77027 -0.13848 -0.22380 0.14548 1.17440 0.81405 0.75174 0.55151 0.91101 0.91359 0.78580 0.17673 0.10181 0.23193 1.17440 0.81405 0.75168 0.55090 0.89874 0.92444 0.78711 0.05693 0.21956 0.23749 1.17442 0.81415 0.75564 0.51986 0.89567 0.93098 0.77523 -0.00546 0.14895 0.21936 1.17442 0.81415 0.75561 0.51952 0.91155 0.91545 0.77495 0.12080 0.02745 0.21453 1.17460 0.81431 0.78856 0.37565 0.80684 0.80650 0.85843 0.15935 0.15514 0.08669 1.17442 0.81418 0.75446 0.53359 0.91286 0.90701 0.78328 0.12415 0.00587 0.23422 1.17437 0.81425 0.72353 0.76683 0.87688 0.86520 0.88461 0.18444 0.12071 0.18771 1.17426 0.81441 0.72794 0.65651 0.91354 0.86722 0.92257 0.21092 0.11980 0.20958 0.51350 0.30132 0.51376 0.28304 0.51329 0.27277 0.51347 0.27753 0.51215 0.28405 0.51165 0.25453 0.51316 0.28361 0.51297 0.28119 0.51023 0.23390 0.51421 0.27265 0.49319 0.18704 0.51636 0.25233 0.51652 0.25353 0.51633 0.26065 0.51638 0.26105 0.51604 0.25706 0.51062 0.23798 0.50281 0.20188 0.50866 0.24932 0.50939 0.26825 0.50845 0.27566 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 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.095163 -0.228709 -0.321312 -0.359621 -0.379696 -0.366876 -0.565338 -0.415153 0.504494 -0.412580 -0.415294 -0.228804 -0.228428 -0.026056 -0.244027 -0.598519 -0.616757 0.185178 0.203194 0.213946 0.208997 0.203795 0.233826 0.203228 0.205833 0.255873 0.213140 0.319769 0.231318 0.229951 0.223023 0.222569 0.226900 0.251393 0.295307 0.242025 0.222358 0.215891 0.00000 -5.30343044e-01 3.00396178e-01 -4.82461850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3480 0.7635 -1.2263 1.9758 -117.7888 -99.2140 -116.7642 -6.1435 -6.5038 -4.0511 -6.5331 12.0417 -5.5085 -6.1435 -6.5038 -4.0511 -213.3733 7.5367 40.3422 -48.9832 -44.1152 31.6670 -57.2509 8.6050 16.8524 0.5783 -11211.4703 -1476.3318 -502.3912 -495.3884 -28.6098 -82.3051 -10.4063 156.8584 -8.0335 -2028.6780 -2216.3782 -332.9381 -83.6433 35.6159 -48.7149 0 -1073.1608828 2.785E-9 9.277E-6 -4.8572157,8.9526807,-4.095465,-4.5675725,-4.8353826,-3.0118663 C01 [X(C14H21N1O1S1)] -0.530343 0.3003962 -0.4824619 @ 0.000027841 -0.000044243 -0.000009693 0.000005943 -0.000011145 0.000020204 -0.000015116 -0.000022498 0.000000946 -0.000003914 -0.000001661 0.000002942 -0.000003836 -0.000000298 -0.000003261 -0.000000871 -0.000001914 0.000001417 0.000004196 0.000002384 0.000001457 0.000009219 0.000003573 0.000004867 0.000006834 0.000005103 -0.000007508 -0.000007446 -0.000002320 -0.000000487 -0.000006154 -0.000003902 0.000002710 0.000000415 0.000001032 -0.000002429 0.000002234 0.000002095 -0.000002272 -0.000018530 0.000042589 0.000010133 0.000000709 -0.000001620 -0.000005794 -0.000029376 0.000034471 -0.000008300 -0.000001590 -0.000010406 0.000005096 0.000000680 0.000002012 -0.000000653 0.000002914 0.000000726 -0.000000169 -0.000000097 -0.000001291 -0.000000646 -0.000000240 0.000000302 0.000001301 -0.000000349 0.000001052 0.000002138 -0.000000243 -0.000002185 0.000000417 0.000000674 0.000001659 -0.000000321 0.000000842 -0.000000214 -0.000000115 -0.000000006 -0.000002892 0.000003630 -0.000000826 0.000003715 0.000001638 0.000006352 0.000008502 0.000003284 0.000002118 -0.000000891 -0.000004130 0.000000501 0.000002714 -0.000002487 -0.000000043 -0.000000434 -0.000004710 -0.000000096 0.000000036 -0.000002567 -0.000001872 -0.000000715 -0.000004287 0.000010359 -0.000002348 0.000007676 0.000008899 -0.000006133 -0.000002914 0.000001514 0.000004112 0.000000762 0.000000779 0.000002591 -0.000005365 -0.000002417 -0.000001559 -0.000002508 230.22089999999992 AuxInfo=1/0/N:17,16,15,4,12,13,5,6,10,11,7,8,9,14,3,2,1/E:(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;s9;s10;s11;s1s2s3;s12s13;s1;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000178799 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H21NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.22089999999992 0 1 AuxInfo=1/0/N:17,16,15,4,12,13,5,6,10,11,7,8,9,14,3,2,1/E:(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;s9;s10;s11;s1s2s3;s12s13;s1;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29571.inp" -scrdir="/scratch/" chk=000178799-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178799 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000029 0.090590 0.028082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.421138e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1192.1278993425 220 504 220 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:17,16,15,4,12,13,5,6,10,11,7,8,9,14,3,2,1/E:(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;s9;s10;s11;s1s2s3;s12s13;s1;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.784424 0.000000 2.712857 2.337527 0.000000 5.299303 4.636185 3.110119 0.000000 6.518028 5.708332 4.543997 1.544885 0.000000 4.959541 3.563315 2.531187 1.544145 2.571449 0.000000 7.246023 6.927805 5.530048 2.583385 1.554256 3.962144 0.000000 4.145230 2.888719 1.478442 2.591429 3.964845 1.546878 5.174727 0.000000 8.554469 8.083353 6.917602 3.936851 2.557090 5.128467 1.521827 6.487241 0.000000 8.794087 8.386675 7.502282 4.768159 3.394495 5.848691 2.557858 7.234937 1.419258 0.000000 9.739440 9.098365 7.871780 4.775609 3.406582 5.874092 2.558556 7.240648 1.419211 2.436744 0.000000 10.125916 9.603563 8.848703 6.082579 4.628432 7.069751 3.860558 8.513515 2.465089 1.413241 2.819681 0.000000 10.959188 10.232669 9.165010 6.088555 4.637447 7.090945 3.861148 8.518494 2.465192 2.819795 1.413352 2.443226 0.000000 1.887529 1.257959 1.374988 4.105591 5.356362 3.354628 6.395696 2.494714 7.682028 8.059804 8.737569 9.363702 9.954698 0.000000 11.137939 10.465529 9.605680 6.651528 5.145175 7.622322 4.375136 9.093398 2.853882 2.450416 2.450341 1.414386 1.414259 10.240373 0.000000 1.895716 2.957175 4.117538 6.560376 7.582505 5.995696 8.429064 5.340210 9.578832 9.607932 10.814077 10.835639 11.921024 2.849757 11.935154 0.000000 2.861056 3.628217 4.822520 6.655632 7.410805 6.243394 8.162209 5.955607 9.141083 8.952333 10.446695 10.087294 11.437737 3.633400 11.279102 1.533930 0.000000 5.771777 5.299690 3.434208 1.111368 2.180107 2.183459 2.818946 2.815608 4.230071 5.282549 4.852746 6.577746 6.237028 4.647473 6.988888 7.223541 7.471746 0.000000 4.539707 4.399028 2.790866 1.109579 2.176055 2.181713 2.797036 2.843711 4.215342 4.841801 5.269140 6.228539 6.567230 3.674523 6.980231 5.866436 5.904188 1.781329 0.000000 6.402930 5.443952 4.709741 2.182687 1.108581 2.795280 2.183442 4.255308 2.784009 3.159529 3.798356 4.331971 4.819098 5.255421 5.044047 7.218385 6.866968 3.097425 2.539269 0.000000 7.330539 6.209653 5.125230 2.184719 1.108709 2.815667 2.184078 4.252118 2.780967 3.778771 3.174732 4.801649 4.341139 5.985849 5.038745 8.364530 8.257136 2.531453 3.095372 1.774058 0.000000 5.975934 4.295123 3.455934 2.181001 2.796994 1.109195 4.255040 2.161512 5.248199 6.080059 5.750067 7.184086 6.906400 4.270642 7.553085 6.940668 7.208833 2.542934 3.097323 3.107363 2.584600 0.000000 4.771369 3.095432 2.787594 2.186328 2.820119 1.106953 4.260909 2.171087 5.264115 5.732695 6.133235 6.899919 7.237113 3.157774 7.579164 5.495083 5.557806 3.102092 2.533330 2.588731 3.167202 1.777797 0.000000 7.581591 7.377072 5.704846 2.799246 2.178289 4.244440 1.108195 5.280993 2.168452 3.418964 2.707470 4.602567 4.100509 6.742667 4.878934 8.939492 8.824902 2.577886 3.106669 3.090896 2.531678 4.448549 4.787868 0.000000 6.690242 6.744520 5.337259 2.800161 2.176872 4.231564 1.108048 5.285951 2.168381 2.711359 3.415626 4.102872 4.600123 6.104288 4.878753 7.876665 7.537665 3.141114 2.555927 2.525688 3.090327 4.771711 4.424733 1.779912 0.000000 4.424287 2.562145 2.091520 3.532983 4.750009 2.182077 6.086114 1.103855 7.306200 8.005245 8.010576 9.223735 9.228482 2.612014 9.783613 5.325318 6.037487 3.813573 3.849576 4.906966 4.899838 2.464634 2.494278 6.245729 6.252767 0.000000 4.755947 3.863174 2.099138 2.846472 4.272119 2.192285 5.323385 1.106820 6.691693 7.606307 7.309917 8.893678 8.640990 3.323490 9.359770 6.148938 6.870143 2.618462 3.202031 4.805089 4.450794 2.517837 3.094327 5.196123 5.506846 1.789698 0.000000 2.701245 3.226059 1.021272 3.177867 4.655167 3.075599 5.382343 2.169514 6.845028 7.467015 7.821451 8.856488 9.158202 2.069638 9.623574 4.411812 5.106363 3.305678 2.646189 4.952057 5.335444 4.028005 3.478668 5.442659 5.071498 2.976402 2.390570 0.000000 8.066605 7.833465 7.062972 4.638495 3.461718 5.686209 2.758692 6.990723 2.178063 1.097566 3.432517 2.176992 3.917341 7.487800 3.442560 8.793079 8.049320 5.290229 4.486953 3.028989 4.105630 6.097586 5.445253 3.744244 2.508514 7.764713 7.463943 7.013582 0.000000 9.812542 9.139869 7.746566 4.652402 3.483132 5.733021 2.759973 7.001563 2.178116 3.432610 1.097628 3.917286 2.177054 8.738019 3.442484 11.009251 10.790683 4.497584 5.275609 4.134720 3.062117 5.498245 6.174321 2.500874 3.738967 7.774858 6.916542 7.671143 4.340947 0.000000 10.474656 10.007061 9.427571 6.838882 5.432292 7.762840 4.734495 9.193736 3.454494 2.177904 3.915805 1.096143 3.438024 9.813842 2.179642 11.036104 10.153482 7.428598 6.879250 4.972645 5.690862 7.943554 7.467294 5.552272 4.805240 9.872266 9.660229 9.453355 2.503602 5.013405 0.000000 11.873252 11.060918 9.950737 6.848453 5.446093 7.797344 4.735367 9.202106 3.454639 3.915943 2.178098 3.438053 1.096169 10.799252 2.179527 12.873842 12.442037 6.886096 7.418512 5.714795 4.989836 7.492895 8.015211 4.801539 5.548696 9.880363 9.243429 9.951680 5.013484 2.503733 4.346121 0.000000 12.162559 11.438787 10.661411 7.721201 6.201911 8.640292 5.470953 10.130500 3.949734 3.444547 3.444527 2.182534 2.182449 11.261290 1.095855 12.894142 12.178943 8.066196 8.058746 6.047722 6.042169 8.527989 8.556164 5.955231 5.955007 10.785517 10.411189 10.701406 4.348370 4.348341 2.514120 2.514017 0.000000 2.425899 3.898050 4.914020 7.506035 8.584269 6.978961 9.368628 6.200050 10.551535 10.581089 11.798772 11.820641 12.924942 3.717854 12.939325 1.102310 2.207179 8.095954 6.770873 8.262440 9.383789 7.925974 6.545004 9.831569 8.767434 6.171422 6.915361 5.090734 9.742010 11.977432 12.004867 13.882710 13.903548 0.000000 2.428134 2.348500 4.027408 6.568871 7.602309 5.760127 8.618289 5.044858 9.753862 9.840998 10.919565 11.045254 12.018784 2.664037 12.080351 1.103521 2.192956 7.243308 6.037428 7.224569 8.269105 6.593989 5.221089 9.129132 8.193902 4.811677 5.900734 4.545637 9.095025 11.073165 11.282113 12.931807 13.030387 1.803183 0.000000 3.078408 3.192302 4.419081 5.876980 6.506483 5.448838 7.320368 5.379954 8.229895 8.022062 9.517115 9.129707 10.471157 3.316510 10.300956 2.182223 1.103430 6.778994 5.199272 5.886573 7.324034 6.381875 4.665366 8.048084 6.762898 5.483344 6.366319 4.807768 7.148063 9.890025 9.206878 11.469179 11.188914 3.116363 2.516261 0.000000 3.063518 4.449650 5.214526 6.858270 7.573127 6.685890 8.125812 6.450015 9.093595 8.842647 10.449272 9.982151 11.433403 4.193372 11.226624 2.196149 1.104044 7.636225 5.980305 7.062343 8.509289 7.715000 6.071127 8.775429 7.378658 6.692465 7.292263 5.296173 7.880562 10.831554 10.006503 12.466655 12.125139 2.576428 3.116370 1.790996 0.000000 3.841761 4.280775 5.782969 7.611435 8.292700 7.101829 9.089089 6.836237 9.987263 9.712046 11.289182 10.772190 12.216875 4.518922 11.984653 2.175706 1.107401 8.467527 6.913154 7.666408 9.098091 8.006615 6.332486 9.802606 8.487351 6.795704 7.788870 6.143670 8.793293 11.676135 10.761798 13.224938 12.838676 2.553344 2.557618 1.788420 1.790687 0.000000 C14H21NOS 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 0 230.22089999999992 AuxInfo=1/0/N:17,16,15,4,12,13,5,6,10,11,7,8,9,14,3,2,1/E:(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,13.3,14.3,16.1/rA:38SO1NCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;s9;s10;s11;s1s2s3;s12s13;s1;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7906517 0.1133390 0.1044716 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54375 LenC2= 8999 LenP2D= 27829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 208 208 208 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1072.74934092920 -1072.46402664081 0.285314288394 -1072.95527773989 -0.491251099088 -1072.92393488800 0.031342851893 -1073.10898911063 -0.185054222625 -1073.15728535988 -0.048296249254 -1073.16037054480 -0.003085184916 -1073.16077358141 -0.000403036614 -1073.16082731598 -0.000053734573 -1073.16083278612 -0.000005470135 -1073.16088816733 -0.000055381214 -1073.16088823026 -0.000000062931 -1073.16088826519 -0.000000034927 -1073.16088838961 -0.000000124414 -1073.16088841176 -0.000000022156 -1073.16088841311 -0.000000001352 -1073.16088841316 -0.000000000042 -1073.16088841315 0.000000000005 -1073.16088841 18 1.068497308651e+03 -4.900062227890e+03 1.566276131483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908238. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.67D+02 7.97D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.40D+02 4.06D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.78D-01 5.83D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.17D-04 9.58D-04. 61 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.05D-08 1.07D-05. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 6.66D-13 9.50D-08. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.88D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 524 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.667 -17.720 181.588 14.087 6.428 131.662 319.633 -44.908 324.555 32.086 17.118 264.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2189.500S 2017-09-13T04:22:00.000+02:00 -88.08192 -18.75037 -14.03620 -10.01875 -9.94129 -9.92358 -9.91203 -9.90407 -9.90392 -9.90268 -9.90157 -9.90130 -9.89909 -9.89904 -9.89813 -9.89608 -9.88752 -7.68333 -5.70624 -5.70154 -5.69316 -0.96151 -0.85537 -0.77503 -0.73448 -0.72350 -0.70288 -0.67050 -0.66926 -0.64193 -0.61436 -0.57004 -0.54719 -0.54266 -0.53510 -0.52028 -0.51576 -0.45941 -0.45515 -0.42787 -0.41810 -0.40776 -0.40171 -0.39928 -0.39399 -0.38067 -0.37724 -0.36990 -0.36409 -0.35963 -0.34994 -0.34317 -0.33865 -0.33276 -0.31830 -0.31009 -0.30839 -0.30465 -0.29381 -0.29299 -0.28394 -0.28368 -0.28218 -0.22779 -0.22284 -0.21979 -0.21407 -0.20188 -0.03520 -0.03344 -0.01958 -0.00473 0.02257 0.05700 0.08253 0.08933 0.09376 0.09552 0.10368 0.10746 0.12313 0.13102 0.13150 0.13302 0.13859 0.14257 0.14393 0.15257 0.15545 0.16060 0.16684 0.17022 0.17152 0.17660 0.18142 0.18436 0.18542 0.19961 0.20038 0.20956 0.22093 0.22677 0.23394 0.24145 0.24595 0.25739 0.26241 0.26463 0.26606 0.27887 0.28365 0.29245 0.29714 0.29978 0.30358 0.30867 0.31558 0.32644 0.33049 0.34255 0.34788 0.35484 0.35593 0.36295 0.36622 0.37397 0.39140 0.39271 0.40182 0.40698 0.40937 0.41882 0.42251 0.43348 0.43819 0.45494 0.46331 0.47101 0.47387 0.48271 0.49602 0.50676 0.51551 0.52516 0.55357 0.56220 0.57693 0.59814 0.61434 0.62029 0.62999 0.63717 0.64420 0.65914 0.66702 0.68490 0.72010 0.74924 0.75407 0.75995 0.76935 0.81791 0.84100 0.86548 0.88221 0.91003 0.91311 0.92008 0.92163 0.92963 0.93947 0.95519 0.98592 1.00632 1.01416 1.03503 1.04155 1.04983 1.07022 1.07779 1.08121 1.09246 1.10566 1.11536 1.12771 1.13863 1.16189 1.19103 1.19802 1.21752 1.22937 1.24945 1.28245 1.32202 1.35350 1.42010 1.45284 1.50991 1.68218 5.13868 5.14714 5.21618 7.41918 22.32892 22.37498 22.49424 22.51200 22.54239 22.55597 22.58151 22.62815 22.63097 22.65632 22.67723 22.67788 22.68139 22.77982 31.46578 41.53635 191.66577 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 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.095151 -0.228694 -0.321281 -0.359660 -0.379708 -0.366818 -0.565325 -0.415192 0.504524 -0.412635 -0.415268 -0.228795 -0.228431 -0.026067 -0.244029 -0.598549 -0.616781 0.185192 0.203203 0.213958 0.208995 0.203790 0.233819 0.203220 0.205834 0.255889 0.213134 0.319768 0.231319 0.229949 0.223018 0.222569 0.226898 0.251401 0.295309 0.242032 0.222365 0.215896 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 S O N C C C C C C C C C C C C C C 0.095151 -0.228694 -0.001513 0.028735 0.043245 0.070791 -0.156271 0.053831 0.504524 -0.181316 -0.185319 -0.005777 -0.005862 -0.026067 -0.017130 -0.051839 0.063513 0.00000 5.11928926e-01 -3.11180267e-01 -4.95380429e-01 2.17666625e+02 -1.77199489e+01 1.81588390e+02 1.40866275e+01 6.42759757e+00 1.31661793e+02 -6.2622 -0.0023 -0.0011 0.0016 3.9348 5.0926 11.5696 16.1321 26.4349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3499 15.6682 26.4222 32.5792 37.0314 53.9807 63.8331 78.0749 116.1955 128.7523 137.7266 186.9852 210.0405 246.0938 277.8555 296.6111 329.7275 334.1250 337.0818 395.2372 403.8362 434.5196 484.4923 511.9572 544.3171 583.4816 615.4323 617.8343 629.3417 705.4289 734.0020 746.2415 759.4573 760.5458 776.6387 807.4280 852.3165 864.0169 900.2907 916.0090 945.3083 975.2497 983.3979 989.8480 992.6704 1011.2474 1026.4586 1048.3610 1054.8349 1061.3958 1070.5066 1075.7877 1090.4023 1105.8134 1145.5589 1171.4370 1179.5376 1186.1396 1215.6394 1228.6274 1239.4326 1256.8799 1276.8935 1286.4517 1286.9852 1290.7237 1312.9368 1327.3396 1342.9794 1351.7908 1367.6137 1382.3744 1391.9492 1437.2756 1440.2559 1453.3212 1459.6364 1465.4679 1465.5440 1474.6897 1477.7324 1478.8421 1483.4828 1488.2399 1593.0013 1614.2783 1653.2177 2950.2826 2969.3787 2977.3321 2979.9570 2981.2256 2996.7979 3002.0086 3018.5446 3028.4028 3042.1172 3052.4781 3074.7803 3077.0644 3088.7794 3112.3818 3113.3779 3115.3209 3130.3894 3141.6608 3161.2006 3554.1039 4.6171 3.7494 4.2961 2.7864 4.8486 5.4574 4.6014 2.7898 1.9498 3.8109 2.5414 1.8519 3.7728 1.6643 2.6788 3.7714 3.1001 2.9639 2.3458 3.3994 2.8193 9.1164 2.1643 2.6573 1.6309 3.8489 5.2952 6.3561 6.5411 1.7281 1.2341 2.1949 1.9823 1.1905 1.3641 3.8349 1.2647 1.6727 2.7578 1.4815 1.6258 1.3871 1.7490 6.2987 1.3276 4.0703 2.2244 1.9864 2.0383 1.5037 2.2256 2.4479 2.6022 1.4411 1.5092 1.0519 2.5738 1.1143 2.3140 1.3302 1.3579 1.1924 1.2583 1.1971 1.2185 1.0740 1.2830 1.2505 1.4198 1.4431 1.3673 7.8304 1.2090 1.0936 2.1791 1.1391 1.0823 1.0846 1.0403 1.1372 1.0467 1.4558 2.2520 1.1069 6.0464 6.1846 8.0468 1.0593 1.0589 1.0607 1.0614 1.0372 1.0924 1.0666 1.1007 1.0595 1.1021 1.1028 1.0960 1.1024 1.1022 1.0872 1.0868 1.1054 1.0906 1.0958 1.1014 1.0779 0.0004 0.0005 0.0018 0.0017 0.0039 0.0094 0.0110 0.0100 0.0155 0.0372 0.0284 0.0381 0.0981 0.0594 0.1219 0.1955 0.1986 0.1950 0.1570 0.3129 0.2709 1.0141 0.2993 0.4104 0.2847 0.7721 1.1817 1.4295 1.5264 0.5067 0.3917 0.7202 0.6736 0.4057 0.4848 1.4730 0.5413 0.7357 1.3170 0.7324 0.8560 0.7773 0.9966 3.6361 0.7708 2.4524 1.3809 1.2863 1.3363 0.9981 1.5027 1.6692 1.8229 1.0383 1.1669 0.8505 2.1099 0.9237 2.0148 1.1830 1.2291 1.1098 1.2088 1.1673 1.1891 1.0542 1.3030 1.2981 1.5087 1.5537 1.5068 8.8163 1.3801 1.3311 2.6632 1.4176 1.3586 1.3723 1.3165 1.4571 1.3467 1.8759 2.9200 1.4445 9.0403 9.4956 12.9578 5.4325 5.5010 5.5397 5.5534 5.4311 5.7805 5.6636 5.9092 5.7252 6.0093 6.0543 6.1048 6.1501 6.1955 6.2048 6.2067 6.3210 6.2965 6.3722 6.4850 8.0223 0.3519 0.0290 0.1398 0.9978 0.0822 9.6600 1.9031 0.2128 0.0129 0.2298 0.7963 4.5729 4.0103 0.5815 2.5074 10.6956 3.3984 1.1876 0.2620 16.7541 0.0013 2.9720 31.1110 40.8961 98.2382 7.6536 10.5378 0.0787 2.1036 51.8316 5.5513 43.2398 42.1507 2.8075 17.8656 3.4205 1.2654 22.2223 5.5672 1.9489 17.0169 0.0729 30.5605 0.0354 0.1823 0.6561 7.9177 0.7629 8.9088 0.3731 5.6284 8.5638 8.3012 8.3016 11.1436 0.0445 235.9405 0.8143 0.2677 22.0886 4.6839 4.6536 22.2333 9.2988 1.2663 1.3497 13.9892 0.0411 4.4793 1.2548 6.5554 0.0925 14.7403 19.0571 6.4348 52.9869 5.5904 5.0876 15.9949 20.6153 6.7568 213.4169 18.1296 17.6468 1.4008 11.6445 180.1131 22.3735 0.3725 6.4704 93.1388 33.2902 19.7902 27.4508 0.3355 20.7203 0.5116 118.2115 35.9344 16.1281 8.6974 9.1281 10.2363 17.4397 9.9498 47.3453 24.9225 26.8522 16 8 7 6 6 6 6 6 6 6 6 6 6 6 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