Gaussian 09 GINC-KIMIK2033 CBGUSER 000050150 EM64L-G09RevD.01 16-May-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 327.72339999999974 0 1 AuxInfo=1/0/N:22,23,17,20,11,12,7,8,9,16,21,13,19,10,6,18,15,14,1,5,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42ClSONNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;s5s7;s5s8;s9;s2s10;s2s13;s10;s13;s3s14;s1s16;s15;s18s19;s17;s20s22;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s16;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5080.inp" -scrdir="/scratch/" chk=000050150.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 000050150 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 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 20 20 21 22 22 23 19 14 15 18 42 6 7 8 11 12 35 9 10 24 11 25 26 12 27 28 13 29 30 14 16 31 32 33 34 15 17 18 20 19 36 22 37 21 21 23 38 39 23 40 41 1.7212 1.7793 1.7861 1.3648 0.9728 1.4614 1.4685 1.4684 1.4647 1.4648 1.0194 1.5374 1.5149 1.1016 1.5306 1.0982 1.0939 1.5307 1.0955 1.0987 1.5176 1.0972 1.1033 1.4047 1.4071 1.0977 1.0957 1.0956 1.0975 1.4068 1.4166 1.4033 1.4121 1.3946 1.0885 1.3935 1.0894 1.3938 1.3896 1.3934 1.0895 1.0876 1.3841 1.0856 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 14 18 6 6 7 11 11 12 4 4 4 9 9 10 4 4 4 11 11 25 4 4 4 12 12 27 6 6 6 13 13 29 6 6 14 5 5 5 7 7 31 5 5 5 8 8 33 9 9 15 2 2 10 2 2 13 10 10 19 13 13 22 3 3 14 1 1 16 15 15 23 18 18 19 17 17 23 20 20 22 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 42 7 8 8 12 35 35 9 10 24 10 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 16 16 7 31 32 31 32 32 8 33 34 33 34 34 15 17 17 10 18 18 13 20 20 19 36 36 22 37 37 14 21 21 16 21 21 23 38 38 19 39 39 23 40 40 22 41 41 102.8135 108.0638 110.8225 110.83 110.5954 110.0539 109.5364 109.5303 112.5142 113.9426 106.5956 111.7322 104.5583 106.7274 110.7362 111.3882 111.7403 109.7933 104.6897 108.2558 110.7435 111.6037 110.9339 106.699 109.3575 107.3471 123.356 110.5677 105.0897 108.7493 103.8553 103.0348 122.6051 118.72 118.6516 111.7018 109.8583 108.714 110.2719 109.217 106.9455 111.6976 108.7013 109.9273 109.1775 110.2369 106.9686 128.2036 113.9567 117.8284 122.2034 117.8773 119.8643 126.8582 113.9369 119.1793 121.094 119.615 119.2909 122.2685 119.7535 117.9779 122.4946 116.8536 120.6493 120.1276 119.9991 119.873 121.706 120.6682 117.6257 119.8635 119.6988 120.4376 119.4644 120.1781 120.3575 119.5479 120.1439 120.3082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 15 15 14 14 42 42 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 35 35 35 11 11 11 35 35 35 4 4 4 10 10 10 24 24 24 4 4 9 9 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 29 29 30 30 6 6 16 16 6 6 14 14 9 9 17 17 9 9 15 15 2 2 10 10 2 2 13 13 10 10 36 36 13 13 37 37 3 3 14 14 1 1 16 16 15 15 38 38 17 17 40 40 2 2 2 2 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 5 5 5 6 6 6 6 6 6 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 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 14 14 15 15 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 10 18 13 20 14 21 9 10 24 9 10 24 11 25 26 11 25 26 12 27 28 12 27 28 7 31 32 7 31 32 8 33 34 8 33 34 13 29 30 13 29 30 13 29 30 14 16 14 16 14 16 5 31 32 5 31 32 5 31 32 5 33 34 5 33 34 5 33 34 15 17 15 17 15 17 2 18 2 18 19 36 19 36 2 20 2 20 22 37 22 37 3 21 3 21 23 38 23 38 1 21 1 21 23 40 23 40 19 39 19 39 18 39 18 39 22 41 22 41 20 41 20 41 -63.0996 119.6031 46.5194 -135.3492 0.0569 179.4864 51.4924 179.999 -62.5533 174.6786 -56.8148 60.6329 179.5824 57.0931 -64.1299 56.2609 -66.2283 172.5487 -179.5742 61.7105 -57.9485 -56.2571 -174.9724 65.3686 55.9312 -66.7677 176.5184 176.4054 53.7064 -63.0075 -55.9207 -176.4475 66.7794 -176.3985 63.0746 -53.6985 68.9526 -62.1969 -172.7254 -60.7004 168.1501 57.6216 -175.7648 53.0857 -57.4429 -58.9168 122.8617 69.9865 -108.2349 -176.2885 5.4901 -56.6082 65.8543 -176.9012 66.8055 -170.7319 -53.4875 -177.1846 -54.7221 62.5223 56.5959 176.8441 -65.9272 178.2413 -61.5105 55.7182 -65.9522 54.296 171.5247 5.3937 -175.8664 137.277 -43.983 -113.5123 65.2276 3.7715 -178.9835 -178.0059 -0.7609 178.7336 -1.1367 0.4409 -179.4294 -2.3668 179.5893 178.9353 0.8914 -179.4438 0.4734 -0.5635 179.3537 -2.5131 178.0785 -179.876 0.7157 -179.0424 1.0801 -0.7547 179.3678 179.7414 -0.0591 -0.388 179.8116 0.0509 -179.9223 -179.8677 0.1591 -179.7678 0.3088 -0.3271 179.7494 -179.803 0.1198 -0.0024 179.9205 0.2333 -179.8018 -179.8856 0.0793 0.1215 -179.8434 -179.9053 0.1298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 17020 NPrTT= 84793 LenC2= 14931 LenP2D= 46502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.53D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00647 0.00706 0.00950 0.01110 0.01142 0.01189 0.01318 0.01512 0.01565 0.01760 0.01834 0.02020 0.02035 0.02055 0.02073 0.02100 0.02120 0.02173 0.02183 0.02191 0.02202 0.02217 0.02223 0.02247 0.02540 0.02750 0.02889 0.03789 0.04395 0.04791 0.04923 0.05172 0.05342 0.05513 0.05806 0.06214 0.06250 0.06298 0.07177 0.07340 0.08593 0.08745 0.08893 0.09035 0.09129 0.09397 0.10552 0.11047 0.11883 0.12582 0.13854 0.15380 0.15779 0.15954 0.15995 0.15999 0.16001 0.16004 0.16028 0.16850 0.17480 0.19185 0.20368 0.21528 0.21997 0.22570 0.23208 0.23529 0.23951 0.24269 0.24769 0.24886 0.25008 0.25367 0.26570 0.27379 0.28001 0.28521 0.29290 0.30188 0.30260 0.30906 0.32689 0.33439 0.33692 0.33847 0.33904 0.33956 0.34013 0.34161 0.34167 0.34170 0.34276 0.34332 0.34717 0.34879 0.34908 0.35005 0.35110 0.35320 0.35340 0.35690 0.36427 0.39237 0.39998 0.40484 0.41482 0.41956 0.43612 0.44376 0.45264 0.45559 0.46033 0.46236 0.46894 0.47324 0.48278 0.52353 0.54252 RFO step: Lambda=-2.61006790D-07. 1 2 0.00096475 0.00000083 0.00000155 0.00000150 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.44565 3.47183 3.49423 2.63163 1.89317 2.80523 2.81064 2.81140 2.79249 2.79506 1.94227 2.94900 2.89442 2.12429 2.90943 2.11757 2.08520 2.90600 2.08575 2.11562 2.89238 2.08921 2.09501 2.67411 2.67526 2.11254 2.08943 2.08878 2.11214 2.68738 2.69236 2.69475 2.68171 2.66196 2.06702 2.66190 2.07401 2.67246 2.64722 2.66168 2.07101 2.06372 2.66924 2.06943 2.06944 1.87289 1.89621 1.96859 1.96184 1.93141 1.94059 1.96824 1.96927 1.96780 1.97808 1.92094 1.90815 1.83494 1.84449 1.92815 1.93971 1.90894 1.89829 1.89241 1.89542 1.92635 1.89971 1.94013 1.90800 1.90025 1.88881 2.09568 1.89088 1.85452 1.86889 1.89932 1.83912 2.13451 2.06723 2.07685 1.90856 1.96918 1.90744 1.88227 1.90421 1.89116 1.90481 1.90653 1.96781 1.90755 1.88231 1.89404 2.22911 2.01827 2.03440 2.16198 2.01810 2.10039 2.21335 1.95540 2.11089 2.08609 2.09418 2.10290 2.14618 2.05789 2.07912 2.13456 2.04297 2.10562 2.07245 2.07076 2.13994 2.11182 2.08219 2.08916 2.05715 2.08581 2.14015 2.08251 2.09670 2.10397 2.08052 2.09270 2.10993 -0.99295 2.22776 0.57525 -2.65679 -0.10044 3.03205 0.97779 -3.12596 -1.06482 -3.10697 -0.92754 1.13360 -3.07505 1.09925 -0.99335 0.99344 -1.11544 3.07515 3.06428 0.97028 -1.10849 -1.00049 -3.09449 1.10993 1.03810 -1.05657 3.12147 -3.01312 1.17539 -0.92975 -1.04399 -3.12863 1.04728 3.00779 0.92315 -1.18413 0.76991 -1.38264 2.93174 -1.44719 2.68344 0.71463 2.86283 0.71028 -1.25853 -1.06594 2.17965 1.14533 -1.89226 3.11226 0.07467 -1.00134 1.14587 -3.08669 1.13205 -3.00392 -0.95331 -3.09302 -0.94581 1.10481 1.01348 3.09749 -1.12980 3.10248 -1.09669 0.95920 -1.12056 0.96345 3.01935 0.59174 -2.60914 2.75485 -0.44604 -1.54848 1.53382 0.19860 -3.02567 -3.04755 0.01137 3.05166 -0.09479 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0.00010 -0.00013 -0.00002 -0.00004 -0.00004 -0.00003 -0.00001 -0.00002 -0.00021 -0.00009 -0.00050 -0.00072 0.00002 -0.00029 -0.00028 -0.00037 0.00004 0.00020 -0.00045 -0.00015 0.00040 -0.00003 -0.00009 0.00000 -0.00005 -0.00003 0.00006 0.00012 0.00002 -0.00013 -0.00003 0.00000 0.00003 0.00011 -0.00017 0.00035 0.00012 -0.00003 -0.00013 -0.00015 0.00017 -0.00006 -0.00012 -0.00001 -0.00024 0.00000 -0.00001 0.00024 0.00003 -0.00015 0.00000 -0.00026 0.00024 0.00013 0.00004 0.00026 -0.00014 -0.00008 -0.00014 0.00001 0.00014 -0.00002 -0.00015 0.00013 -0.00007 0.00007 0.00000 -0.00002 0.00008 -0.00006 0.00008 -0.00005 -0.00002 -0.00017 -0.00006 0.00023 -0.00005 0.00013 -0.00008 -0.00015 0.00011 0.00004 0.00005 -0.00003 -0.00002 -0.00003 0.00006 -0.00003 -0.00008 -0.00022 -0.00018 -0.00063 0.00045 0.00053 0.00121 0.00119 0.00098 0.00024 0.00023 0.00002 -0.00137 -0.00127 -0.00139 -0.00003 0.00007 -0.00005 0.00116 0.00122 0.00118 -0.00006 0.00000 -0.00003 0.00040 0.00057 0.00069 -0.00058 -0.00041 -0.00029 -0.00034 -0.00055 -0.00044 0.00059 0.00038 0.00049 0.00035 0.00021 0.00016 0.00018 0.00004 -0.00001 0.00008 -0.00006 -0.00011 0.00022 0.00031 0.00030 0.00039 0.00068 0.00077 -0.00022 -0.00052 -0.00036 -0.00030 -0.00060 -0.00044 -0.00014 -0.00044 -0.00027 0.00025 0.00031 0.00057 0.00011 0.00017 0.00043 0.00026 0.00032 0.00058 -0.00055 0.00020 -0.00023 0.00053 -0.00048 0.00028 0.00000 0.00014 -0.00009 0.00005 -0.00028 -0.00023 -0.00021 -0.00016 0.00057 0.00107 -0.00018 0.00032 -0.00058 -0.00049 0.00010 0.00019 0.00035 0.00026 0.00022 0.00014 -0.00004 -0.00010 -0.00046 -0.00052 -0.00003 0.00017 -0.00008 0.00012 -0.00037 -0.00023 -0.00047 -0.00032 -0.00025 -0.00017 -0.00017 -0.00009 0.00022 0.00013 0.00002 -0.00007 0.00018 -0.00003 0.00024 0.00003 0.00023 0.00044 0.00008 0.00029 3.44614 3.47180 3.49461 2.63156 1.89320 2.80542 2.81081 2.81161 2.79292 2.79547 1.94234 2.94891 2.89434 2.12415 2.90927 2.11736 2.08517 2.90585 2.08573 2.11545 2.89236 2.08915 2.09502 2.67414 2.67531 2.11237 2.08939 2.08874 2.11199 2.68719 2.69250 2.69464 2.68169 2.66187 2.06699 2.66182 2.07398 2.67256 2.64709 2.66165 2.07097 2.06368 2.66920 2.06942 2.06942 1.87268 1.89612 1.96809 1.96113 1.93143 1.94030 1.96796 1.96890 1.96783 1.97828 1.92049 1.90800 1.83534 1.84446 1.92806 1.93971 1.90889 1.89827 1.89247 1.89554 1.92636 1.89959 1.94010 1.90801 1.90028 1.88892 2.09552 1.89123 1.85464 1.86885 1.89919 1.83897 2.13468 2.06717 2.07673 1.90856 1.96893 1.90744 1.88227 1.90445 1.89119 1.90467 1.90654 1.96756 1.90779 1.88244 1.89409 2.22936 2.01813 2.03432 2.16184 2.01811 2.10053 2.21333 1.95526 2.11102 2.08602 2.09426 2.10290 2.14615 2.05797 2.07906 2.13463 2.04292 2.10560 2.07227 2.07071 2.14017 2.11177 2.08232 2.08908 2.05700 2.08592 2.14019 2.08257 2.09667 2.10395 2.08050 2.09276 2.10991 -0.99304 2.22754 0.57507 -2.65741 -0.09999 3.03258 0.97900 -3.12476 -1.06384 -3.10673 -0.92731 1.13362 -3.07642 1.09798 -0.99473 0.99341 -1.11537 3.07510 3.06543 0.97150 -1.10731 -1.00055 -3.09448 1.10990 1.03850 -1.05600 3.12216 -3.01370 1.17498 -0.93004 -1.04433 -3.12918 1.04684 3.00838 0.92353 -1.18364 0.77026 -1.38243 2.93190 -1.44702 2.68348 0.71462 2.86291 0.71022 -1.25864 -1.06571 2.17997 1.14564 -1.89187 3.11294 0.07544 -1.00156 1.14535 -3.08706 1.13175 -3.00452 -0.95374 -3.09316 -0.94625 1.10453 1.01373 3.09781 -1.12923 3.10259 -1.09652 0.95963 -1.12030 0.96377 3.01993 0.59119 -2.60894 2.75462 -0.44551 -1.54895 1.53410 0.19859 -3.02553 -3.04764 0.01142 3.05138 -0.09502 0.01035 -3.13605 -0.14948 3.09039 3.05112 0.00780 -3.09838 0.04456 -0.00854 3.13440 -0.10771 3.04322 3.10988 -0.02238 -3.05747 0.09031 -0.00071 -3.13612 3.12786 -0.02244 -0.00890 3.12398 0.00197 -3.13941 -3.14099 0.00082 -3.12191 0.00715 0.01082 3.13988 -3.13868 0.01586 0.01161 -3.11703 -0.00616 -3.14014 3.12922 -0.00475 0.00552 3.13942 -3.13628 -0.00239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000022 0.004397 0.000965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.147159e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 20 20 21 22 22 23 19 14 15 18 42 6 7 8 11 12 35 9 10 24 11 25 26 12 27 28 13 29 30 14 16 31 32 33 34 15 17 18 20 19 36 22 37 21 21 23 38 39 23 40 41 1.8234 1.8372 1.8491 1.3926 1.0018 1.4845 1.4873 1.4877 1.4777 1.4791 1.0278 1.5605 1.5317 1.1241 1.5396 1.1206 1.1034 1.5378 1.1037 1.1195 1.5306 1.1056 1.1086 1.4151 1.4157 1.1179 1.1057 1.1053 1.1177 1.4221 1.4247 1.426 1.4191 1.4086 1.0938 1.4086 1.0975 1.4142 1.4008 1.4085 1.0959 1.0921 1.4125 1.0951 1.0951 -DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 14 18 6 6 7 11 11 12 4 4 4 9 9 10 4 4 4 11 11 25 4 4 4 12 12 27 6 6 6 13 13 29 6 6 14 5 5 5 7 7 31 5 5 5 8 8 33 9 9 15 2 2 10 2 2 13 10 10 19 13 13 22 3 3 14 1 1 16 15 15 23 18 18 19 17 17 23 20 20 22 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 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120.8903 -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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 15 15 14 14 42 42 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 35 35 35 11 11 11 35 35 35 4 4 4 10 10 10 24 24 24 4 4 9 9 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 29 29 30 30 6 6 16 16 6 6 14 14 9 9 17 17 9 9 15 15 2 2 10 10 2 2 13 13 10 10 36 36 13 13 37 37 3 3 14 14 1 1 16 16 15 15 38 38 17 17 40 2 2 2 2 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 5 5 5 6 6 6 6 6 6 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 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 14 14 15 15 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 10 18 13 20 14 21 9 10 24 9 10 24 11 25 26 11 25 26 12 27 28 12 27 28 7 31 32 7 31 32 8 33 34 8 33 34 13 29 30 13 29 30 13 29 30 14 16 14 16 14 16 5 31 32 5 31 32 5 31 32 5 33 34 5 33 34 5 33 34 15 17 15 17 15 17 2 18 2 18 19 36 19 36 2 20 2 20 22 37 22 37 3 21 3 21 23 38 23 38 1 21 1 21 23 40 23 40 19 39 19 39 18 39 18 39 22 41 22 41 20 41 20 -56.8921 127.6415 32.9595 -152.2228 -5.7549 173.7234 56.0232 -179.1041 -61.0096 -178.0165 -53.1439 64.9506 -176.1874 62.9825 -56.9145 56.92 -63.9102 176.1929 175.5702 55.5928 -63.5118 -57.3237 -177.3011 63.5943 59.4789 -60.5372 178.8469 -172.639 67.3449 -53.2709 -59.8162 -179.2576 60.0045 172.3337 52.8924 -67.8456 44.1129 -79.2194 167.9762 -82.918 153.7497 40.9453 164.0282 40.696 -72.1084 -61.0737 124.885 65.6228 -108.4185 178.3193 4.278 -57.3723 65.6538 -176.8546 64.8619 -172.112 -54.6204 -177.217 -54.1909 63.3007 58.0682 177.4733 -64.7327 177.7589 -62.836 54.9581 -64.2033 55.2018 172.9958 33.9044 -149.4929 157.8413 -25.556 -88.7212 87.8816 11.3787 -173.3582 -174.6116 0.6515 174.8472 -5.431 0.605 -179.6732 -8.5975 177.0048 174.8268 0.429 -177.4907 2.5811 -0.4948 179.5771 -6.1914 174.3485 178.1699 -1.2901 -175.1777 5.18 -0.0142 -179.6565 179.215 -1.2957 -0.5053 178.9839 0.1341 -179.862 -179.9386 0.0653 -178.8579 0.4192 0.6296 179.9067 -179.8459 0.901 0.6644 -178.5887 -0.3636 -179.9147 179.2773 -0.2738 0.3035 179.85 -179.7003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 327.72339999999974 AuxInfo=1/0/N:22,23,17,20,11,12,7,8,9,16,21,13,19,10,6,18,15,14,1,5,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42ClSONNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;s5s7;s5s8;s9;s2s10;s2s13;s10;s13;s3s14;s1s16;s15;s18s19;s17;s20s22;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s16;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.299511 0.000000 5.045440 2.998855 0.000000 6.214601 3.156551 5.410472 0.000000 8.358674 5.457634 7.701588 2.898338 0.000000 5.211559 3.178855 4.987699 1.461401 4.253522 0.000000 7.410778 4.282494 6.798481 1.468546 2.479128 2.412075 0.000000 5.928427 3.897883 5.599961 1.468396 2.479219 2.412061 2.414523 0.000000 6.081275 3.425358 5.484927 2.494012 5.165207 1.537445 2.844216 3.794581 0.000000 4.020825 2.793406 3.695500 2.495486 5.204765 1.514890 3.788488 2.910620 2.526536 0.000000 8.545746 4.939909 7.550769 2.468025 1.464685 3.771765 1.530619 2.852827 4.281009 4.963500 0.000000 7.305687 4.612670 6.499495 2.468091 1.464771 3.771895 2.852928 1.530716 4.959933 4.334864 2.400461 0.000000 6.867657 2.860701 5.135806 3.285399 5.878201 2.689386 3.672025 4.663843 1.517633 3.231506 4.841612 5.626950 0.000000 4.522359 1.779273 2.426903 3.124086 5.729799 2.561552 4.494734 3.557818 3.217925 1.404741 5.452909 4.715444 3.276797 0.000000 6.976189 1.786096 4.195354 3.540466 6.034727 3.239901 4.228216 4.749750 2.631180 3.335072 5.123190 5.559159 1.406798 2.786674 0.000000 2.705007 4.083385 4.141865 3.584236 6.027859 2.514655 4.779952 3.621510 3.504962 1.407116 5.985128 5.113427 4.398849 2.418428 4.623416 0.000000 7.911925 4.128932 6.273803 4.514829 6.900014 3.908228 4.570473 5.946238 2.460871 4.538051 5.700068 6.846684 1.416605 4.614655 2.417953 5.570096 0.000000 3.994379 2.733153 1.364806 4.443321 6.889820 3.839336 5.855573 4.613846 4.487457 2.430193 6.760342 5.725375 4.464441 1.403325 3.837208 2.778317 5.694348 0.000000 1.721176 4.578599 3.629332 4.778630 7.140163 3.810039 6.075668 4.667585 4.695103 2.439648 7.194564 6.060040 5.337626 2.801189 5.318109 1.394623 6.486147 2.408905 0.000000 8.094782 2.688987 4.710771 4.862938 7.138860 4.646180 5.415382 6.060929 3.884190 4.676866 6.144003 6.716898 2.431055 3.929903 1.412068 5.911566 2.756690 4.714123 6.453025 0.000000 2.699130 4.044662 2.350336 5.126745 7.519907 4.327328 6.529455 5.086555 5.096144 2.813471 7.530024 6.327732 5.364685 2.430304 4.995408 2.409702 6.539773 1.393837 1.389642 5.939369 0.000000 8.901996 4.594140 6.623243 5.611397 7.881352 5.134033 5.689900 7.032048 3.780289 5.593900 6.635195 7.810481 2.460980 5.378567 2.818096 6.670238 1.393496 6.311549 7.435150 2.399886 7.276719 0.000000 8.984256 4.021390 5.936919 5.754670 7.986274 5.433322 6.049644 7.080164 4.338194 5.650637 6.830001 7.752640 2.830627 5.097841 2.450230 6.816006 2.398955 5.891702 7.420652 1.393392 7.013518 1.384100 0.000000 5.024594 4.259751 5.798288 2.066140 4.368828 1.101636 2.635139 2.618921 2.104474 2.114037 4.037068 4.026654 3.529292 3.421624 4.276916 2.516876 4.560311 4.542811 3.910850 5.668285 4.737935 5.882816 6.347477 0.000000 7.322659 5.149655 7.443445 2.130467 2.790271 2.664363 1.098175 2.737296 3.134246 4.093090 2.164988 3.307190 4.267811 5.060383 5.034928 4.816312 5.054575 6.370890 6.178347 6.272565 6.846092 6.290181 6.817638 2.412959 0.000000 7.919789 4.269756 6.982216 2.131477 3.371748 2.722952 1.093869 3.377088 2.527241 4.135408 2.094874 3.812860 3.081934 4.716170 3.786755 5.233003 3.739465 6.117920 6.520970 4.831027 6.895285 4.803774 5.268921 3.092145 1.776275 0.000000 5.263887 3.576771 4.765468 2.130959 3.392101 2.702472 3.379520 1.095541 4.160512 2.582340 3.829852 2.122977 4.890999 2.994969 4.750351 3.178775 6.264480 3.817745 3.971027 6.032903 4.243200 7.277127 7.177459 3.038546 3.756127 4.230686 0.000000 5.698031 4.812640 6.286611 2.125114 2.777257 2.664270 2.723886 1.098679 4.074366 3.234787 3.292598 2.159876 5.205988 4.188432 5.513359 3.575588 6.410504 5.166206 4.689469 6.879392 5.380086 7.610377 7.812426 2.392845 2.588365 3.751162 1.767784 0.000000 6.903587 4.305150 6.556072 2.783301 5.004422 2.180068 2.536543 4.106175 1.097157 3.469033 3.971173 5.112455 2.139479 4.256320 3.390935 4.345809 2.607722 5.557568 5.623038 4.507800 6.133475 3.965186 4.743866 2.390719 2.635642 2.007594 4.707758 4.257609 0.000000 5.600944 4.062553 5.605116 3.390431 6.091143 2.112854 3.800889 4.515863 1.103289 2.683379 5.291982 5.823934 2.079035 3.484877 3.216656 3.284733 2.686427 4.540406 4.387262 4.363594 4.915507 3.997132 4.680956 2.337910 3.874166 3.534050 4.763127 4.627267 1.722507 0.000000 8.931222 4.522812 7.273343 2.774692 2.107748 4.118547 2.170726 3.294814 4.493076 5.164545 1.097713 2.704323 4.708976 5.374207 4.741352 6.339468 5.556786 6.659185 7.456916 5.590483 7.594841 6.301319 6.314941 4.630735 3.072381 2.389606 4.083067 3.996257 4.308137 5.575091 0.000000 9.414685 5.900636 8.586850 3.407105 2.091782 4.560802 2.155747 3.834260 4.860576 5.874990 1.095659 3.346056 5.433912 6.440921 5.867497 6.851422 6.082441 7.777930 8.118353 6.807186 8.525502 6.998027 7.324214 4.689439 2.446971 2.425446 4.860817 4.086125 4.321635 5.833418 1.762537 0.000000 7.384286 5.421834 6.936344 3.406709 2.091651 4.560340 3.833800 2.155282 5.873822 4.936659 3.345848 1.095601 6.617014 5.336227 6.519629 5.491068 7.870621 6.170775 6.309897 7.688967 6.616517 8.855531 8.774032 4.672981 4.101617 4.846101 2.449463 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3.829684 6.159725 4.756450 4.659263 2.440063 7.280611 6.139406 5.558556 2.795842 5.570331 1.408648 6.852214 2.411284 0.000000 8.621606 2.720643 5.062754 4.592276 6.477684 4.665429 5.037615 5.753301 3.927768 4.895619 5.476638 6.131025 2.472182 4.178944 1.419097 6.227085 2.789535 5.078062 6.838737 0.000000 2.781370 4.109481 2.393907 5.229459 7.609845 4.388966 6.655319 5.209471 5.063124 2.861822 7.644007 6.423334 5.605377 2.467630 5.284929 2.464458 6.925649 1.414206 1.400850 6.382559 0.000000 9.558775 4.662094 7.000521 5.232584 7.054000 5.114458 5.099362 6.666205 3.834274 5.844550 5.729014 7.149187 2.489618 5.641733 2.828628 7.056660 1.408615 6.713286 7.922446 2.433216 7.802989 0.000000 9.649990 4.071260 6.362779 5.399881 7.139566 5.437538 5.511904 6.702269 4.398959 5.911381 5.938281 7.046333 2.875787 5.385669 2.461001 7.209032 2.434735 6.329570 7.918077 1.408499 7.566578 1.412499 0.000000 5.096634 4.378203 5.868077 2.147587 4.512251 1.124126 2.752413 2.777860 2.148250 2.130822 4.186930 4.203270 3.544768 3.450587 4.335147 2.516530 4.554739 4.591331 3.923294 5.718589 4.794471 5.887887 6.381702 0.000000 7.515066 5.279257 7.594817 2.160979 2.742939 2.783751 1.120570 2.754857 3.384328 4.199394 2.176231 3.327410 4.168392 5.164707 4.955902 4.930365 4.762989 6.510429 6.303440 6.048677 7.009995 5.891909 6.460718 2.586947 0.000000 7.994642 4.383863 7.050861 2.125702 3.407458 2.701573 1.103442 3.401395 2.564180 4.140558 2.159160 3.869239 2.746053 4.744386 3.568839 5.228192 3.131111 6.168030 6.523687 4.471089 6.952651 4.134390 4.716059 3.081170 1.806107 0.000000 5.385705 3.476864 4.828311 2.119522 3.412907 2.676354 3.397704 1.103732 4.128608 2.511033 3.874671 2.169361 4.716755 2.933035 4.571433 3.170937 6.031115 3.843017 3.990998 5.773436 4.308553 6.992522 6.881341 3.100928 3.763167 4.225530 0.000000 5.941937 4.850022 6.449622 2.160837 2.733880 2.781294 2.752227 1.119537 4.236512 3.329911 3.318643 2.175347 5.141234 4.269931 5.439155 3.722798 6.245399 5.313271 4.855985 6.689987 5.571859 7.362820 7.557481 2.618741 2.585988 3.768117 1.801203 0.000000 6.813401 4.482576 6.510754 2.932604 5.263170 2.177901 2.829584 4.274799 1.105561 3.427081 4.277313 5.339176 2.135159 4.231157 3.465770 4.235481 2.535154 5.496031 5.487818 4.588022 6.046065 3.934366 4.784095 2.323868 2.997545 2.237165 4.756132 4.456017 0.000000 5.579231 3.880910 5.208039 3.440118 6.229036 2.152432 4.021660 4.610446 1.108630 2.559705 5.450461 5.892934 2.160254 3.189662 3.149927 3.222482 2.987485 4.195788 4.215428 4.382080 4.648220 4.271217 4.843737 2.507028 4.301799 3.648336 4.683582 4.889685 1.761023 0.000000 9.060980 4.407334 7.270326 2.761011 2.171413 4.108559 2.162180 3.317648 4.465400 5.142278 1.117906 2.747439 4.171829 5.326596 4.181727 6.358938 4.697340 6.658598 7.476544 4.710592 7.640673 5.182171 5.186250 4.715838 3.086150 2.429416 4.112868 4.023678 4.530742 5.554725 0.000000 9.615308 5.906752 8.671289 3.435836 2.117921 4.635400 2.169592 3.875320 4.990668 5.938294 1.105676 3.394341 5.065277 6.483938 5.498248 6.948522 5.364904 7.864134 8.221824 6.138195 8.655134 6.021974 6.382955 4.849222 2.459664 2.503656 4.913130 4.113178 4.672239 6.075554 1.802975 0.000000 7.606871 5.258324 6.981276 3.435326 2.118187 4.630649 3.879768 2.170221 5.953637 4.951979 3.393359 1.105336 6.350376 5.305731 6.187010 5.585083 7.435972 6.212549 6.416151 7.128330 6.727184 8.241058 8.101096 4.879013 4.127999 4.911420 2.515110 2.465847 6.288344 6.756559 3.759324 4.220550 0.000000 7.798607 3.864631 6.049835 2.749889 2.171490 4.093972 3.308081 2.160469 5.125148 4.447521 2.742360 1.117695 5.125190 4.449047 4.724566 5.466017 6.176953 5.480027 6.294665 5.490064 6.335703 6.789165 6.482191 4.723728 4.022322 4.092115 2.446760 3.085506 5.588809 6.004919 2.576345 3.757798 1.804403 0.000000 9.442574 6.073790 8.486307 3.861110 1.027803 5.291366 3.380901 3.377845 6.195234 6.168422 2.101373 2.103277 6.353291 6.574510 6.383528 7.051392 7.050308 7.756412 8.129487 7.083559 8.475042 7.694337 7.707849 5.539367 3.651823 4.223255 4.232148 3.643168 6.206740 7.213238 2.557333 2.413579 2.412551 2.561201 0.000000 2.915216 5.052401 5.306858 3.838800 6.098674 2.723486 4.839060 3.851314 3.717265 2.179117 6.121280 5.376293 5.043036 3.433411 5.534772 1.093819 6.199838 3.915444 2.178114 6.943353 3.448992 7.485392 7.809936 2.228706 4.663468 5.256274 3.553310 3.564616 4.188985 3.448595 6.590828 6.896353 5.728155 5.856949 7.087320 0.000000 8.596202 5.089459 7.309293 4.525941 6.548275 4.085548 4.195687 6.005809 2.633348 5.111757 5.246900 6.773909 2.167534 5.436757 3.413690 6.094127 1.097518 6.625787 7.163757 3.887045 7.422694 2.166481 3.426054 4.510123 4.639794 3.176788 6.471918 6.408155 2.226348 3.026084 5.130653 5.440373 7.835195 6.754751 7.338542 6.236523 0.000000 8.929289 2.758003 4.810726 5.167554 6.870279 5.348755 5.748403 6.140040 4.820911 5.360732 6.016298 6.381229 3.456980 4.408417 2.176497 6.677324 3.885409 5.101821 7.127606 1.095930 6.481182 3.427374 2.171297 6.449109 6.804501 5.316234 6.027917 7.157209 5.569575 5.237165 5.151653 6.744271 7.300349 5.590153 7.393340 7.495603 4.982913 0.000000 2.943463 4.937646 2.601699 6.298649 8.604405 5.480244 7.736237 6.210680 6.103121 3.953714 8.687571 7.360742 6.576513 3.452130 6.168773 3.462893 7.865025 2.171176 2.191901 7.158131 1.092072 8.670425 8.356475 5.863776 8.094348 8.032141 5.254042 6.563028 7.091706 5.622173 8.650286 9.713406 7.587245 7.226787 9.438073 4.361812 8.385871 7.152031 0.000000 10.486808 5.756087 8.050468 6.148540 7.806860 6.027318 5.833604 7.600842 4.676098 6.841916 6.411460 8.042654 3.473149 6.707219 3.923599 8.007153 2.175349 7.769132 8.900436 3.431645 8.823888 1.095095 2.183300 6.704840 6.542506 4.794618 7.997074 8.240802 4.581500 5.063863 5.895516 6.543875 9.144525 7.718675 8.401846 8.365419 2.492548 4.340533 9.683550 0.000000 10.632329 4.885485 7.035455 6.401397 7.944914 6.512715 6.470785 7.656179 5.493681 6.941709 6.744335 7.877604 3.970801 6.316278 3.449817 8.244182 3.435032 7.165881 8.890504 2.172796 8.443807 2.186932 1.095102 7.469047 7.442325 5.675683 7.820643 8.549400 5.852653 5.913596 5.902574 7.131449 8.916739 7.229723 8.424228 8.878713 4.340096 2.497436 9.172388 2.531329 0.000000 5.995874 2.373414 1.001824 5.277405 7.450584 4.970549 6.593061 5.616714 5.181784 3.894845 7.207076 6.320241 4.783023 2.490421 3.720177 4.651693 5.963948 1.958325 4.365764 4.211187 3.227270 6.297015 5.535392 5.918270 7.390799 6.649519 4.856089 6.484265 6.280184 5.114388 6.732074 8.236055 6.862095 5.706316 8.144904 5.731141 6.845571 3.859162 3.576176 7.346840 6.147726 0.000000 0.2846290 0.1677744 0.1325539 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= 268 271 272 272 272 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 84793 LenC2= 14903 LenP2D= 46403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.25D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 268 269 269 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1738.37610589590 -1738.47631839223 -0.100212496334 -1738.75077364061 -0.274455248379 -1738.74887855762 0.001895082989 -1738.76740437067 -0.018525813047 -1738.76846498140 -0.001060610733 -1738.76852417445 -0.000059193052 -1738.76854234979 -0.000018175331 -1738.76866641222 -0.000124062435 -1738.76866689835 -0.000000486128 -1738.76866693313 -0.000000034781 -1738.76866755710 -0.000000623974 -1738.76866757988 -0.000000022777 -1738.76866758076 -0.000000000876 -1738.76866758093 -0.000000000176 -1738.76866758099 -0.000000000057 -1738.76866758097 0.000000000017 -1738.76866758 17 1.733420961567e+03 -8.597718237487e+03 2.871067072164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42062078e+00 2.51426283e-01 1.79006199e-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 40 41 42 17 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037811424 -0.000183280 0.022628641 -0.003385174 0.010615117 -0.027834054 0.017180165 -0.011348168 -0.008827671 -0.003857850 -0.004289256 -0.009245895 0.004284567 0.004486037 0.010616044 -0.006837519 -0.005211467 0.001497672 -0.011157746 0.007111769 -0.016303094 -0.004147811 0.007441529 -0.014412558 0.009269389 -0.012797699 0.009648642 0.005181184 0.000852909 0.001983475 -0.002473316 0.005887602 0.003515683 0.006032010 0.004351930 -0.000843720 -0.001716705 0.009638676 0.004975845 0.003062265 0.008381438 0.010508810 -0.014128932 -0.013188762 0.003730521 -0.006174439 0.008023183 0.010725427 -0.000039789 0.000723139 0.001376447 0.005606699 0.000694897 0.005507200 -0.030076039 -0.000550609 -0.018800826 0.000523380 -0.002283971 -0.008551908 0.016289019 -0.006557852 -0.000387500 -0.006806085 -0.000071070 0.016352810 -0.004124740 -0.006792675 -0.014586003 0.007264289 0.002913661 0.013757409 0.003911101 0.007193864 0.011630118 -0.001559322 -0.007129701 0.001805257 0.002309004 -0.007216921 -0.000457374 0.005272778 0.007164458 0.010674203 -0.002958036 0.004179124 -0.000389497 0.004805125 -0.001011287 0.004571190 -0.005920929 -0.012345308 -0.006415842 -0.004880735 0.002998248 0.004887749 0.006301517 0.003809116 -0.000508631 0.000012798 -0.011623051 -0.009478035 -0.001887799 0.010728502 -0.002560065 -0.000547631 0.003308654 0.003522888 0.001605834 0.003754992 0.004992731 0.004358935 0.000633193 -0.004091321 0.001679378 -0.003060691 -0.003122093 -0.004621963 -0.002752301 0.004091419 -0.003079752 -0.004392789 -0.003956087 -0.022378549 -0.002085180 -0.012228005 0.037811424 0.009127946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1738.79140821404 -1738.79145131142 -0.000043097377 -1738.79144905527 0.000002256143 -1738.79145230688 -0.000003251604 -1738.79145235746 -0.000000050582 -1738.79145237716 -0.000000019704 -1738.79145237805 -0.000000000887 -1738.79145237819 -0.000000000145 -1738.79145237823 -0.000000000031 -1738.79145238 9 1.731989309174e+03 -8.551976588181e+03 2.849113942551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22402 0.97464 1.01025 1.08838 0.92954 1.78684 1.80272 1.79796 0.22857 0.22762 0.22785 0.72053 0.91961 0.86057 0.66286 0.97508 0.87950 0.74104 1.22734 0.97830 1.00621 1.07575 0.88681 1.78908 1.80985 1.79656 0.21191 0.20910 0.21127 0.58586 0.84565 0.67481 0.28959 0.89312 0.58896 1.13231 0.85942 0.94976 0.89743 1.13107 1.20527 1.11785 0.31875 0.43829 0.35860 1.15940 0.83083 0.82677 0.79765 0.94118 0.98122 1.08594 0.08235 0.15901 0.24664 1.15936 0.83105 0.83388 0.74995 0.94749 0.98600 1.10997 0.12788 0.20988 0.33633 1.17436 0.81390 0.72344 0.65810 0.86575 0.85523 0.87106 0.04560 0.07126 0.10290 1.17432 0.81415 0.73239 0.61922 0.84690 0.90362 0.88513 0.10029 0.09864 0.14519 1.17432 0.81415 0.73275 0.62160 0.86702 0.87023 0.89904 0.12495 0.08311 0.13021 1.17426 0.81407 0.71975 0.69774 0.89763 0.88911 0.88959 0.15300 0.18034 0.19697 1.17440 0.81378 0.75573 0.39537 0.90463 0.81072 0.86510 -0.16313 0.02756 -0.21716 1.17432 0.81421 0.73041 0.64060 0.86691 0.86759 0.89657 0.13970 0.14242 0.16448 1.17432 0.81421 0.73033 0.64146 0.84534 0.89897 0.88765 0.10982 0.16996 0.16681 1.17440 0.81394 0.75536 0.38459 0.88542 0.80058 0.88809 -0.11040 0.13192 -0.31320 1.17430 0.81381 0.72101 0.73336 0.83628 0.88302 0.88585 0.10973 0.29200 0.18071 1.17444 0.81378 0.73880 0.72464 0.83157 0.83238 0.89724 0.09562 0.21439 0.00583 1.17432 0.81401 0.74540 0.55278 0.88690 0.85462 0.89697 0.08623 0.23630 0.25632 1.17439 0.81403 0.75319 0.54827 0.88776 0.80413 0.92028 0.06105 0.22308 0.21713 1.17444 0.81389 0.77221 0.31692 0.94572 0.79616 0.78948 -0.19973 0.11067 0.08455 1.17450 0.81394 0.74909 0.64912 0.79141 0.87891 0.86247 -0.02545 0.12604 0.03751 1.17438 0.81405 0.75317 0.53268 0.88732 0.79926 0.92828 -0.01090 0.18956 0.20070 1.17429 0.81406 0.74583 0.56567 0.91707 0.86088 0.86659 0.16611 0.17199 0.09362 1.17440 0.81414 0.75401 0.52791 0.90752 0.79622 0.90552 0.15443 0.19341 0.01791 1.17441 0.81415 0.75516 0.53586 0.89628 0.80106 0.90864 0.10213 0.22051 0.03460 0.51355 0.28405 0.50970 0.29992 0.51800 0.26328 0.51546 0.26073 0.50961 0.29805 0.51573 0.25164 0.50858 0.23510 0.51026 0.29400 0.51561 0.27790 0.51549 0.27648 0.51015 0.29264 0.50699 0.22481 0.51149 0.21849 0.51639 0.25230 0.51452 0.23830 0.50602 0.21097 0.51561 0.25197 0.51521 0.25014 0.46824 0.18368 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 40 41 42 Cl S O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.060409 0.178778 -0.408752 -0.110991 -0.291788 -0.181615 -0.319849 -0.317382 -0.612474 0.633005 -0.437228 -0.438883 0.589307 -0.630064 -0.328696 -0.503850 -0.403310 0.395693 -0.057535 -0.268513 -0.376104 -0.245467 -0.242816 0.202396 0.190382 0.218720 0.223804 0.192334 0.232636 0.256329 0.195741 0.206491 0.208031 0.197214 0.268192 0.270017 0.231308 0.247180 0.283013 0.232422 0.234650 0.348084 0.00000 -1.69046305e+00 2.75890508e-01 1.65059356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2967 0.7012 0.4195 4.3737 -153.1075 -150.0564 -143.2168 5.0817 -1.1687 -1.6411 -4.3139 -1.2628 5.5767 5.0817 -1.1687 -1.6411 -217.2010 2.7190 0.5848 -67.1926 -8.7860 -8.5767 -65.4215 3.0180 -36.6824 -2.8415 -6500.7758 -3665.3161 -1458.9088 274.9911 -349.8645 129.4520 -189.8249 -227.2662 -36.3869 -1558.4732 -1330.9162 -785.4670 -16.1305 -4.7279 107.6132 0 -1738.7914524 9.572E-9 4.64E-5 -3.2072865,-0.9388887,4.1461752,3.7781518,-0.8689319,-1.2200933 C01 [X(C18H19Cl1N2O1S1)] -1.690463 0.2758905 0.1650594 @ 0.000080612 0.000011769 0.000058838 0.000063262 0.000007917 -0.000005190 -0.000019261 0.000023328 0.000071408 -0.000082537 -0.000017191 -0.000034583 0.000005057 0.000112559 -0.000002940 0.000009073 0.000029772 0.000032344 -0.000006055 0.000026740 0.000076136 0.000072180 0.000042582 0.000043420 -0.000001538 0.000087067 0.000019121 -0.000089560 -0.000012558 -0.000019837 -0.000079502 -0.000102980 0.000062051 0.000131963 -0.000079796 -0.000068765 0.000103388 -0.000019111 -0.000121532 0.000054200 -0.000046972 -0.000037678 -0.000057419 -0.000020517 0.000152287 0.000056372 -0.000000485 0.000032231 -0.000063862 0.000001329 0.000040280 -0.000091920 -0.000028072 -0.000054855 -0.000151571 -0.000031334 -0.000078554 0.000026482 0.000009055 -0.000021284 0.000057398 -0.000000797 0.000036360 0.000024986 0.000022726 0.000003608 -0.000003741 -0.000006320 -0.000004136 0.000005015 0.000020840 -0.000058296 -0.000018708 -0.000020347 -0.000075589 0.000011169 0.000021428 -0.000018264 -0.000010961 -0.000003438 -0.000009214 -0.000024595 -0.000033832 -0.000041444 -0.000002244 -0.000038002 -0.000003169 -0.000012652 -0.000011133 0.000018495 0.000034706 0.000028208 0.000012321 0.000003915 0.000001977 -0.000042676 -0.000013909 -0.000014952 -0.000025324 -0.000004030 0.000021893 0.000018435 0.000009260 -0.000009557 -0.000025883 0.000002251 0.000003681 -0.000003341 -0.000019571 0.000010932 -0.000010664 -0.000026367 -0.000003451 0.000017452 -0.000004149 -0.000001552 0.000026232 0.000002304 0.000003358 0.000007483 -0.000003974 0.000007524 0.000016348 0.000034536 0.000007713 0.000018366 327.72339999999974 AuxInfo=1/0/N:22,23,17,20,11,12,7,8,9,16,21,13,19,10,6,18,15,14,1,5,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42ClSONNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;s5s7;s5s8;s9;s2s10;s2s13;s10;s13;s3s14;s1s16;s15;s18s19;s17;s20s22;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s16;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000050150 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H19ClN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.72339999999974 0 1 AuxInfo=1/0/N:22,23,17,20,11,12,7,8,9,16,21,13,19,10,6,18,15,14,1,5,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42ClSONNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;s5s7;s5s8;s9;s2s10;s2s13;s10;s13;s3s14;s1s16;s15;s18s19;s17;s20s22;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s16;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3374.inp" -scrdir="/scratch/" chk=000050150-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 000050150 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 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000428 0.000095 0.055025 0.014594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.075435e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2232.0818364678 284 652 284 91 91 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 42 42 42 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 0 0 0 327.72339999999974 AuxInfo=1/0/N:22,23,17,20,11,12,7,8,9,16,21,13,19,10,6,18,15,14,1,5,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42ClSONNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;s5s7;s5s8;s9;s2s10;s2s13;s10;s13;s3s14;s1s16;s15;s18s19;s17;s20s22;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s16;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.447427 0.000000 5.171795 3.007107 0.000000 6.353192 3.209792 5.509241 0.000000 8.528651 5.355804 7.749201 2.879357 0.000000 5.312420 3.277468 5.046745 1.484461 4.281961 0.000000 7.576142 4.364054 6.908947 1.487329 2.462091 2.475152 0.000000 6.109171 3.863220 5.700034 1.487727 2.458419 2.469920 2.446836 0.000000 6.140791 3.482779 5.407447 2.535812 5.232803 1.560544 2.973672 3.868863 0.000000 4.112243 2.876762 3.751526 2.520105 5.203394 1.531663 3.850867 2.935205 2.522614 0.000000 8.732168 4.912886 7.621790 2.486872 1.477720 3.828479 1.539602 2.886706 4.369862 5.005579 0.000000 7.497129 4.466447 6.541334 2.484134 1.479080 3.822168 2.887935 1.537787 5.016273 4.338504 2.439514 0.000000 7.204258 2.931368 5.273698 3.073040 5.512523 2.678031 3.411185 4.493412 1.530582 3.377244 4.451616 5.318113 0.000000 4.619126 1.837215 2.468836 3.159377 5.706301 2.581601 4.557401 3.572680 3.163756 1.415080 5.474701 4.682568 3.401511 0.000000 7.344381 1.849066 4.394379 3.367093 5.637058 3.270548 4.014863 4.567489 2.651096 3.509724 4.728399 5.196587 1.422101 2.969147 0.000000 2.789113 4.169937 4.213479 3.626903 6.079501 2.532925 4.855342 3.695871 3.505453 1.415687 6.065167 5.183988 4.602340 2.439005 4.852619 0.000000 8.422205 4.195737 6.519757 4.191230 6.286151 3.878401 4.087649 5.668663 2.501935 4.736892 5.012981 6.359252 1.424736 4.802739 2.421635 5.875160 0.000000 4.092024 2.770415 1.392598 4.523731 6.928940 3.883471 5.955466 4.695619 4.423010 2.464703 6.830284 5.761515 4.636159 1.426000 4.070210 2.821747 5.975897 0.000000 1.823362 4.625471 3.666844 4.831944 7.205651 3.829684 6.159724 4.756449 4.659263 2.440063 7.280610 6.139406 5.558557 2.795842 5.570331 1.408647 6.852214 2.411284 0.000000 8.621606 2.720643 5.062754 4.592276 6.477684 4.665429 5.037615 5.753301 3.927769 4.895619 5.476638 6.131025 2.472182 4.178944 1.419098 6.227085 2.789535 5.078061 6.838737 0.000000 2.781370 4.109482 2.393907 5.229459 7.609845 4.388967 6.655319 5.209471 5.063124 2.861823 7.644007 6.423335 5.605378 2.467630 5.284930 2.464457 6.925649 1.414206 1.400850 6.382560 0.000000 9.558775 4.662094 7.000521 5.232584 7.054000 5.114458 5.099362 6.666205 3.834274 5.844550 5.729014 7.149187 2.489618 5.641733 2.828627 7.056659 1.408616 6.713286 7.922445 2.433216 7.802989 0.000000 9.649990 4.071261 6.362779 5.399882 7.139566 5.437538 5.511904 6.702269 4.398959 5.911382 5.938281 7.046333 2.875787 5.385670 2.461001 7.209032 2.434736 6.329569 7.918077 1.408500 7.566579 1.412498 0.000000 5.096634 4.378204 5.868077 2.147587 4.512252 1.124126 2.752413 2.777860 2.148250 2.130821 4.186930 4.203271 3.544768 3.450587 4.335147 2.516530 4.554738 4.591331 3.923294 5.718589 4.794471 5.887887 6.381702 0.000000 7.515066 5.279257 7.594817 2.160979 2.742939 2.783751 1.120570 2.754857 3.384328 4.199393 2.176231 3.327410 4.168392 5.164707 4.955901 4.930366 4.762989 6.510429 6.303439 6.048678 7.009995 5.891909 6.460718 2.586947 0.000000 7.994642 4.383863 7.050861 2.125702 3.407458 2.701572 1.103441 3.401394 2.564180 4.140558 2.159160 3.869239 2.746053 4.744386 3.568839 5.228192 3.131111 6.168030 6.523687 4.471089 6.952651 4.134390 4.716059 3.081170 1.806107 0.000000 5.385705 3.476864 4.828312 2.119522 3.412908 2.676354 3.397705 1.103732 4.128608 2.511032 3.874672 2.169362 4.716756 2.933035 4.571433 3.170937 6.031115 3.843017 3.990997 5.773436 4.308553 6.992522 6.881342 3.100929 3.763168 4.225530 0.000000 5.941937 4.850023 6.449623 2.160837 2.733881 2.781294 2.752227 1.119538 4.236512 3.329911 3.318643 2.175347 5.141235 4.269932 5.439155 3.722799 6.245399 5.313272 4.855985 6.689988 5.571860 7.362820 7.557482 2.618741 2.585988 3.768117 1.801204 0.000000 6.813401 4.482577 6.510754 2.932604 5.263170 2.177901 2.829583 4.274799 1.105561 3.427081 4.277312 5.339176 2.135159 4.231157 3.465769 4.235481 2.535153 5.496031 5.487818 4.588022 6.046066 3.934366 4.784095 2.323868 2.997544 2.237164 4.756133 4.456017 0.000000 5.579231 3.880910 5.208039 3.440118 6.229036 2.152432 4.021659 4.610445 1.108629 2.559705 5.450461 5.892934 2.160254 3.189662 3.149927 3.222482 2.987485 4.195787 4.215427 4.382080 4.648220 4.271217 4.843737 2.507027 4.301799 3.648336 4.683582 4.889685 1.761024 0.000000 9.060981 4.407334 7.270327 2.761011 2.171413 4.108558 2.162180 3.317648 4.465401 5.142278 1.117905 2.747439 4.171830 5.326596 4.181727 6.358938 4.697340 6.658597 7.476544 4.710592 7.640673 5.182172 5.186251 4.715838 3.086151 2.429416 4.112868 4.023678 4.530742 5.554725 0.000000 9.615308 5.906752 8.671289 3.435836 2.117922 4.635400 2.169592 3.875321 4.990668 5.938294 1.105677 3.394341 5.065277 6.483938 5.498247 6.948522 5.364903 7.864134 8.221824 6.138195 8.655135 6.021974 6.382955 4.849223 2.459664 2.503656 4.913130 4.113179 4.672239 6.075554 1.802975 0.000000 7.606871 5.258324 6.981276 3.435325 2.118188 4.630649 3.879769 2.170221 5.953637 4.951978 3.393360 1.105336 6.350376 5.305731 6.187010 5.585082 7.435972 6.212548 6.416150 7.128330 6.727183 8.241058 8.101097 4.879013 4.127999 4.911420 2.515109 2.465847 6.288344 6.756558 3.759324 4.220551 0.000000 7.798608 3.864631 6.049835 2.749889 2.171491 4.093972 3.308081 2.160469 5.125149 4.447522 2.742360 1.117696 5.125190 4.449047 4.724565 5.466017 6.176953 5.480027 6.294664 5.490064 6.335703 6.789165 6.482191 4.723728 4.022323 4.092115 2.446761 3.085507 5.588809 6.004919 2.576344 3.757798 1.804404 0.000000 9.442574 6.073789 8.486306 3.861110 1.027802 5.291366 3.380901 3.377845 6.195234 6.168421 2.101374 2.103276 6.353291 6.574509 6.383528 7.051392 7.050308 7.756411 8.129487 7.083558 8.475041 7.694337 7.707849 5.539367 3.651824 4.223255 4.232148 3.643168 6.206740 7.213238 2.557333 2.413580 2.412551 2.561201 0.000000 2.915215 5.052402 5.306858 3.838801 6.098675 2.723487 4.839061 3.851314 3.717266 2.179117 6.121280 5.376294 5.043037 3.433411 5.534772 1.093820 6.199838 3.915444 2.178114 6.943354 3.448993 7.485392 7.809937 2.228706 4.663468 5.256274 3.553311 3.564617 4.188985 3.448595 6.590828 6.896353 5.728156 5.856949 7.087320 0.000000 8.596203 5.089459 7.309294 4.525941 6.548275 4.085548 4.195687 6.005809 2.633348 5.111758 5.246899 6.773909 2.167534 5.436757 3.413690 6.094127 1.097518 6.625787 7.163758 3.887045 7.422695 2.166481 3.426054 4.510123 4.639794 3.176787 6.471919 6.408155 2.226348 3.026085 5.130653 5.440372 7.835195 6.754751 7.338541 6.236524 0.000000 8.929289 2.758003 4.810726 5.167554 6.870279 5.348756 5.748403 6.140040 4.820912 5.360733 6.016298 6.381229 3.456980 4.408417 2.176497 6.677324 3.885410 5.101821 7.127606 1.095930 6.481183 3.427375 2.171297 6.449109 6.804501 5.316234 6.027917 7.157209 5.569575 5.237165 5.151653 6.744271 7.300349 5.590153 7.393339 7.495604 4.982913 0.000000 2.943463 4.937646 2.601698 6.298650 8.604406 5.480245 7.736238 6.210680 6.103122 3.953714 8.687571 7.360743 6.576514 3.452130 6.168774 3.462893 7.865025 2.171176 2.191902 7.158131 1.092073 8.670425 8.356476 5.863777 8.094348 8.032142 5.254042 6.563029 7.091707 5.622173 8.650287 9.713406 7.587245 7.226787 9.438073 4.361813 8.385872 7.152031 0.000000 10.486808 5.756087 8.050467 6.148540 7.806860 6.027317 5.833603 7.600842 4.676098 6.841915 6.411460 8.042654 3.473148 6.707219 3.923599 8.007152 2.175349 7.769131 8.900435 3.431645 8.823889 1.095095 2.183300 6.704840 6.542506 4.794618 7.997074 8.240803 4.581499 5.063862 5.895517 6.543874 9.144525 7.718675 8.401845 8.365419 2.492548 4.340533 9.683550 0.000000 10.632329 4.885485 7.035456 6.401398 7.944914 6.512715 6.470784 7.656178 5.493682 6.941710 6.744334 7.877604 3.970801 6.316278 3.449817 8.244182 3.435032 7.165881 8.890504 2.172796 8.443807 2.186932 1.095102 7.469048 7.442325 5.675682 7.820643 8.549401 5.852653 5.913596 5.902575 7.131448 8.916739 7.229722 8.424228 8.878714 4.340096 2.497436 9.172388 2.531330 0.000000 5.995874 2.373414 1.001823 5.277406 7.450585 4.970550 6.593061 5.616714 5.181784 3.894846 7.207076 6.320242 4.783024 2.490421 3.720178 4.651692 5.963948 1.958324 4.365764 4.211187 3.227270 6.297015 5.535392 5.918271 7.390799 6.649519 4.856090 6.484266 6.280185 5.114388 6.732074 8.236056 6.862095 5.706316 8.144904 5.731141 6.845572 3.859162 3.576175 7.346840 6.147726 0.000000 C18H19ClN2OS 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 0 0 0 327.72339999999974 AuxInfo=1/0/N:22,23,17,20,11,12,7,8,9,16,21,13,19,10,6,18,15,14,1,5,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:42ClSONNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;s5s7;s5s8;s9;s2s10;s2s13;s10;s13;s3s14;s1s16;s15;s18s19;s17;s20s22;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s16;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2846290 0.1677743 0.1325539 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= 17020 NPrTT= 84793 LenC2= 14903 LenP2D= 46403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.25D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 266 266 267 269 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1738.42431052653 -1738.50325474175 -0.078944215221 -1738.77107945426 -0.267824712509 -1738.76813387053 0.002945583730 -1738.78719687360 -0.019063003071 -1738.79156029818 -0.004363424581 -1738.79163606488 -0.000075766702 -1738.79165928348 -0.000023218597 -1738.79163965666 0.000019626821 -1738.79163944041 0.000000216246 -1738.79164036789 -0.000000927482 -1738.79164086301 -0.000000495118 -1738.79164090148 -0.000000038471 -1738.79164090334 -0.000000001854 -1738.79164090376 -0.000000000429 -1738.79164090381 -0.000000000043 -1738.79164090378 0.000000000032 -1738.79164090 17 1.731988258738e+03 -8.551975683158e+03 2.849113947049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517568. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 5.37D+02 1.09D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 7.50D+01 1.45D+00. 126 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 5.92D-01 1.03D-01. 126 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 6.46D-04 3.34D-03. 93 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.45D-07 2.59D-05. 10 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.46D-11 2.81D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 3.99D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 610 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.422 -30.755 201.072 -4.812 -23.009 199.693 533.012 -68.126 337.590 -6.191 -90.267 425.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5479.300S 2017-05-16T23:30:26.000+02:00 -100.70454 -88.10898 -18.79683 -13.99205 -13.97722 -9.98658 -9.97358 -9.95131 -9.94812 -9.94796 -9.93637 -9.93370 -9.92125 -9.91919 -9.91918 -9.91684 -9.91670 -9.91656 -9.91639 -9.91537 -9.91490 -9.91445 -9.91243 -9.18357 -7.71034 -7.00935 -6.99562 -6.99520 -5.73378 -5.72812 -5.71973 -0.98051 -0.85758 -0.81989 -0.80829 -0.79665 -0.77215 -0.73004 -0.72736 -0.70383 -0.68637 -0.68372 -0.66728 -0.63070 -0.61696 -0.58848 -0.57175 -0.56528 -0.55546 -0.53172 -0.52411 -0.49699 -0.48737 -0.47543 -0.45607 -0.44925 -0.44054 -0.42644 -0.41816 -0.41616 -0.40695 -0.40175 -0.39817 -0.39474 -0.38484 -0.37778 -0.37215 -0.36738 -0.36429 -0.35686 -0.34198 -0.34081 -0.33441 -0.32817 -0.32375 -0.32301 -0.31591 -0.30874 -0.30350 -0.29916 -0.29261 -0.28939 -0.27413 -0.26969 -0.26294 -0.23266 -0.22828 -0.21545 -0.19685 -0.16828 -0.16353 -0.06280 -0.05073 -0.04867 -0.04112 -0.01842 0.00813 0.01144 0.06047 0.06437 0.07288 0.07796 0.09100 0.09582 0.10244 0.10487 0.11449 0.11485 0.12413 0.12664 0.13283 0.13666 0.14102 0.14406 0.14982 0.15098 0.15468 0.15794 0.16299 0.16692 0.17091 0.17660 0.18118 0.18574 0.19745 0.19909 0.20213 0.20501 0.21138 0.21484 0.22590 0.23353 0.23610 0.24517 0.25794 0.26369 0.26794 0.27373 0.27932 0.29091 0.29711 0.30621 0.30869 0.31982 0.32262 0.32783 0.33221 0.34093 0.34485 0.34681 0.34957 0.35628 0.35989 0.36045 0.36401 0.36877 0.37216 0.37891 0.38089 0.38845 0.39167 0.40092 0.40373 0.40848 0.41385 0.42214 0.42480 0.43305 0.43624 0.44370 0.44495 0.46158 0.46236 0.47773 0.48658 0.49560 0.49764 0.51609 0.52080 0.52935 0.54075 0.55337 0.55552 0.56033 0.57379 0.58240 0.59134 0.60694 0.61257 0.61685 0.62597 0.63572 0.63755 0.65411 0.67391 0.67989 0.69796 0.70749 0.71269 0.72745 0.74685 0.75041 0.76230 0.77202 0.79739 0.81325 0.82643 0.84344 0.86082 0.87085 0.87683 0.89881 0.91512 0.92160 0.93051 0.93573 0.94557 0.95625 0.96249 0.97575 0.97996 0.99479 1.00693 1.01449 1.02745 1.04024 1.04550 1.06385 1.08509 1.08563 1.10873 1.12374 1.13176 1.13876 1.15055 1.15274 1.16473 1.18585 1.20433 1.22128 1.22379 1.24563 1.26936 1.28075 1.32590 1.35196 1.38596 1.44825 1.47022 1.49030 1.50240 1.66181 1.72928 5.13856 5.22670 5.27937 5.87502 5.90920 5.91033 7.58130 8.81724 22.28761 22.33664 22.50443 22.52427 22.53927 22.56368 22.58020 22.58727 22.61831 22.64038 22.65990 22.67737 22.67900 22.68396 22.69579 22.70675 22.77576 22.79597 31.49711 31.56662 41.51897 191.86021 217.71996 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 40 41 42 Cl S O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.060403 0.178768 -0.408760 -0.111074 -0.291841 -0.181766 -0.319634 -0.317514 -0.612498 0.633334 -0.437318 -0.438835 0.589830 -0.630628 -0.328605 -0.503763 -0.403497 0.395724 -0.057541 -0.268752 -0.376119 -0.245425 -0.242868 0.202453 0.190363 0.218676 0.223877 0.192364 0.232638 0.256325 0.195807 0.206492 0.208010 0.197233 0.268197 0.270027 0.231341 0.247196 0.283010 0.232428 0.234670 0.348081 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 Cl S O N N C C C C C C C C C C C C C C C C C C -0.060403 0.178768 -0.060679 -0.111074 -0.023644 0.020687 0.089405 0.098727 -0.123535 0.633334 -0.035020 -0.033592 0.589830 -0.630628 -0.328605 -0.233737 -0.172156 0.395724 -0.057541 -0.021556 -0.093110 -0.012997 -0.008198 0.00000 1.68783653e+00 6.61256205e-02 -3.28917977e-01 3.12422441e+02 -3.07549888e+01 2.01071972e+02 -4.81173189e+00 -2.30089637e+01 1.99692643e+02 -0.0026 -0.0019 -0.0018 6.6989 11.5616 14.2655 25.4556 38.0227 56.3702 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 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|A|A|A|A|A|A|A|A|A|A|A|A 25.2445 37.8290 56.1938 67.4469 74.5808 100.5416 146.0048 162.9051 175.7696 209.4350 218.6123 233.9610 245.6944 255.9042 268.4615 291.6242 300.4648 319.1887 325.5153 375.7631 395.6492 413.3589 433.0491 442.5364 459.6735 477.5767 506.6542 516.5133 527.7917 539.7314 572.0936 577.5056 583.5548 601.6248 633.1431 649.2031 685.4505 696.5648 713.3232 742.6381 753.8875 763.0367 822.6691 840.6380 852.5534 862.3270 864.7290 869.0529 886.5161 920.1527 935.4967 951.6903 967.4078 983.9407 1018.8478 1027.8334 1034.8873 1040.3984 1057.1354 1064.9083 1071.4808 1096.0623 1103.6542 1123.6533 1133.7281 1140.2153 1167.5484 1175.6174 1175.9825 1203.4582 1206.5955 1220.5345 1233.4986 1240.9742 1258.8191 1271.5165 1286.1712 1297.2028 1307.0725 1324.7069 1340.4934 1349.9585 1359.0514 1376.1827 1379.6795 1386.7703 1388.8032 1419.6496 1427.5896 1443.1629 1451.9866 1454.8567 1460.4561 1461.9575 1466.9447 1473.6818 1478.9511 1576.1216 1583.6370 1590.3064 1600.4809 2803.1045 2852.1054 2866.1796 2882.5164 2887.6739 2980.7519 3031.4136 3036.8661 3041.8790 3054.5639 3057.5005 3113.7502 3129.6933 3144.9763 3158.1579 3166.1736 3189.8746 3359.9446 3456.4135 6.8926 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