Gaussian 09 GINC-KIMIK2133 CBGUSER 000059387 EM64L-G09RevD.01 27-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 263.61499999999984 0 1 AuxInfo=1/0/N:14,17,18,13,15,16,19,7,6,9,11,12,10,8,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:34ClOO1NNCCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5;s8;s3s5s6;s2s7;s1s8;s9;s9;s11;s12;s13s16;s15;s2s18;s6;s6;s7;s7;s4;s5;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15974.inp" -scrdir="/scratch/" chk=000059387.chk nprocshared=8 mem=31GB #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 000059387 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 13 13 14 14 14 15 15 16 16 17 18 18 19 12 11 19 10 6 7 24 8 10 25 10 20 21 11 22 23 9 12 13 14 15 16 17 26 27 28 29 18 30 17 31 32 19 33 34 1.7281 1.3439 1.359 1.2269 1.4559 1.4569 1.0205 1.4002 1.4027 1.0177 1.5188 1.0964 1.0962 1.5035 1.097 1.0967 1.3949 1.395 1.395 1.4946 1.3522 1.395 1.3947 1.0868 1.0951 1.0956 1.0949 1.4153 1.0805 1.3949 1.0871 1.0861 1.3754 1.0804 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 7 8 8 10 4 4 4 10 10 20 4 4 4 11 11 22 5 5 9 8 8 13 3 3 5 2 2 7 1 1 8 9 9 17 9 9 9 27 27 28 11 11 18 12 12 17 13 13 16 15 15 19 2 2 18 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 7 24 24 10 25 25 10 20 21 20 21 21 11 22 23 22 23 23 9 12 12 13 14 14 5 6 6 7 15 15 8 16 16 17 26 26 27 28 29 28 29 29 18 30 30 17 31 31 16 32 32 19 33 33 18 34 34 105.3082 110.9926 109.106 109.2922 128.0951 114.3608 117.4014 109.4331 111.0309 110.6669 108.4291 108.0666 109.1371 110.5288 110.4623 110.3893 109.6038 108.0547 107.7263 119.4172 120.5842 119.9986 120.0005 121.3242 118.6754 126.6633 122.6203 110.7157 114.9918 112.9362 132.072 121.6574 118.3498 119.9927 120.0024 120.9868 119.0108 110.6445 111.8473 110.4088 107.0354 109.327 107.4533 105.0727 127.4741 127.4532 120.0021 120.9361 119.0617 120.0036 120.0021 119.9943 106.1114 127.6062 126.2824 110.5715 115.6319 133.7966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 7 7 7 24 24 24 6 6 6 24 24 24 10 10 25 25 8 8 25 25 4 4 20 20 21 21 4 4 22 22 23 23 5 5 12 12 5 5 9 9 8 8 14 14 8 8 8 13 13 13 2 2 7 7 1 1 8 8 9 9 26 26 11 11 30 30 12 12 31 31 15 15 33 33 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 11 11 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 7 15 18 34 10 20 21 10 20 21 11 22 23 11 22 23 9 12 9 12 3 6 3 6 3 5 3 5 3 5 2 15 2 15 2 15 13 14 13 14 1 16 1 16 17 26 17 26 27 28 29 27 28 29 18 30 18 30 17 31 17 31 16 32 16 32 19 33 19 33 13 32 13 32 2 34 2 34 -179.9943 -0.0133 0.0189 179.9997 179.5516 -60.7918 60.5682 -59.9562 59.7004 -178.9395 -179.5117 59.014 -60.0237 60.1064 -61.3679 179.5944 89.9939 -89.999 -94.5062 85.5009 -0.293 -179.9933 -175.6753 4.6244 0.0107 179.7253 -121.2333 58.4812 120.5914 -59.694 -121.3024 58.7211 0.6781 -179.2983 117.8102 -62.1663 -179.9933 0.003 -0.0003 179.9959 -0.013 179.9938 179.9941 0.001 -0.0034 179.9529 -179.9997 -0.0435 55.6192 174.8511 -65.5481 -124.3845 -5.1526 114.4481 0.0027 -179.9302 179.9795 0.0466 -179.9913 0.0089 0.0021 -179.9978 0.0065 179.9919 -179.9506 0.0348 0.0089 -179.9863 179.9418 -0.0533 -0.0058 -179.9913 179.994 0.0086 -0.0175 -179.9936 179.9777 0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 55721 LenC2= 9066 LenP2D= 28710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.67D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00552 0.00593 0.00654 0.00923 0.01052 0.01635 0.01658 0.01807 0.01905 0.01989 0.02073 0.02103 0.02153 0.02156 0.02158 0.02159 0.02159 0.02166 0.02300 0.02372 0.02410 0.02983 0.04207 0.04695 0.05228 0.05664 0.06573 0.06590 0.07282 0.07353 0.09198 0.09594 0.12085 0.13066 0.13279 0.15260 0.15753 0.15956 0.15996 0.15999 0.16002 0.16009 0.16034 0.16081 0.16144 0.19931 0.21083 0.22018 0.22068 0.22408 0.22504 0.23626 0.24133 0.24478 0.24996 0.25028 0.25082 0.25665 0.28422 0.29571 0.31191 0.32725 0.33291 0.33835 0.34018 0.34050 0.34092 0.34161 0.34210 0.34279 0.35152 0.35196 0.35240 0.35524 0.35941 0.35965 0.36033 0.37300 0.37532 0.41844 0.42429 0.43870 0.44240 0.44544 0.44741 0.45721 0.46114 0.46376 0.46530 0.47605 0.50531 0.52347 0.52692 0.54807 0.90299 RFO step: Lambda=-4.54139987D-07. 1 2 3 0.00197109 0.00000372 0.00000000 0.00000193 0.00000033 0.00000033 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 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 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 3.47003 2.67225 2.66578 2.38898 2.76300 2.77917 1.94558 2.69934 2.63534 1.93715 2.90625 2.12146 2.09842 2.83777 2.11521 2.09843 2.70071 2.68353 2.67996 2.85973 2.61665 2.65007 2.66531 2.07025 2.08977 2.08415 2.08761 2.74257 2.05469 2.67028 2.06570 2.06858 2.61304 2.05664 2.05258 1.86005 2.01082 1.94252 1.99367 2.20550 2.01591 2.02581 1.90753 1.97637 1.93263 1.85972 1.92967 1.85634 1.92256 1.98778 1.88819 1.89518 1.91832 1.85004 2.13879 2.07456 2.06855 2.06280 2.12480 2.09503 2.16771 2.12378 1.99128 2.03175 1.91073 2.34069 2.07163 2.06318 2.14835 2.13058 2.06557 2.08683 1.94150 1.93038 1.93279 1.89167 1.86106 1.90452 1.87042 2.18511 2.22765 2.06077 2.10114 2.12122 2.09395 2.10122 2.08788 1.86762 2.21320 2.20237 1.91594 2.01728 2.34996 -3.13041 0.00546 -0.00717 3.13884 -2.81880 -0.74868 1.33454 -0.51327 1.55685 -2.64312 -3.04455 1.10462 -0.94735 0.95746 -1.17656 3.05466 0.93653 -2.26043 -2.50296 0.58327 -0.02691 -3.13779 -2.86913 0.30316 0.48136 -2.69008 -1.66006 1.45169 2.61298 -0.55846 -2.70424 0.44487 -0.51646 2.63265 1.50003 -1.63405 -3.14156 0.03612 0.05521 -3.05029 0.00699 -3.12685 3.09547 -0.03837 -0.03214 3.13107 3.07400 -0.04597 0.73552 2.83874 -1.33083 -2.36933 -0.26611 1.84750 -0.00182 -3.14009 3.13263 -0.00564 -3.13840 0.01314 -0.00453 -3.13617 -0.01095 -3.13502 3.10877 -0.01530 -0.00260 3.13899 3.13557 -0.00603 0.02926 -3.12972 -3.12240 0.00180 0.00607 -3.14112 -3.13552 0.00048 -0.00023 -0.00006 -0.00010 0.00006 0.00000 -0.00010 0.00003 0.00009 0.00004 0.00003 0.00005 0.00000 0.00002 0.00005 0.00006 0.00002 0.00003 0.00004 -0.00001 0.00001 0.00006 0.00005 0.00003 0.00000 0.00002 0.00001 0.00000 0.00007 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 0.00008 0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00003 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00002 0.00007 -0.00009 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00005 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 0.00003 -0.00004 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00002 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00052 -0.00010 -0.00025 0.00008 -0.00017 -0.00061 -0.00002 0.00010 -0.00018 0.00008 0.00017 -0.00003 0.00004 0.00021 0.00009 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 0.00006 0.00007 -0.00001 0.00002 0.00002 0.00000 0.00012 0.00001 -0.00004 0.00002 0.00000 0.00005 -0.00001 0.00000 0.00010 0.00037 -0.00018 0.00015 0.00019 -0.00018 -0.00023 -0.00005 0.00002 0.00022 0.00007 -0.00021 -0.00008 0.00019 0.00029 0.00033 -0.00035 -0.00035 -0.00014 -0.00016 -0.00001 0.00016 0.00000 -0.00003 0.00003 0.00004 -0.00003 -0.00002 -0.00019 -0.00001 0.00020 0.00009 0.00010 -0.00020 -0.00009 0.00016 -0.00007 -0.00003 0.00005 0.00001 -0.00007 0.00008 -0.00005 -0.00003 0.00024 -0.00021 0.00009 0.00006 -0.00015 0.00004 -0.00006 0.00001 -0.00007 0.00001 0.00005 0.00001 0.00015 -0.00017 -0.00014 0.00008 -0.00018 -0.00001 0.00082 0.00090 0.00097 0.00122 0.00129 0.00136 0.00036 0.00047 0.00025 0.00010 0.00021 0.00000 0.00112 0.00090 0.00019 -0.00002 -0.00017 -0.00004 0.00075 0.00088 0.00041 0.00028 0.00036 0.00024 0.00052 0.00039 -0.00055 -0.00084 -0.00030 -0.00059 -0.00086 -0.00115 -0.00040 -0.00042 -0.00018 -0.00020 0.00037 0.00040 0.00016 0.00018 0.00006 0.00010 0.00008 0.00011 0.00107 0.00100 0.00098 0.00106 0.00099 0.00097 0.00005 0.00037 0.00032 0.00064 -0.00002 0.00006 -0.00005 0.00004 0.00008 0.00010 0.00005 0.00007 -0.00016 -0.00016 -0.00049 -0.00049 -0.00009 -0.00011 -0.00017 -0.00019 0.00021 0.00000 0.00021 0.00000 -0.00065 -0.00015 -0.00014 0.00004 0.00016 -0.00018 0.00011 0.00018 0.00011 0.00002 0.00008 -0.00003 0.00004 0.00009 0.00015 0.00004 0.00007 0.00006 -0.00004 0.00002 0.00008 0.00008 0.00003 0.00001 0.00005 0.00000 0.00000 0.00012 -0.00001 -0.00006 0.00004 0.00002 0.00001 0.00001 0.00000 0.00012 0.00005 -0.00005 -0.00008 -0.00012 0.00012 0.00002 -0.00002 -0.00001 0.00012 -0.00010 -0.00005 0.00005 0.00008 0.00014 0.00013 -0.00013 -0.00004 -0.00019 -0.00009 -0.00010 0.00020 -0.00002 -0.00008 0.00009 0.00011 -0.00011 -0.00001 -0.00005 -0.00003 0.00008 0.00010 0.00021 -0.00032 -0.00008 0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00023 -0.00019 0.00018 -0.00010 -0.00008 0.00004 -0.00001 -0.00003 -0.00003 -0.00001 0.00005 0.00000 0.00021 -0.00021 -0.00056 -0.00023 0.00108 0.00031 0.00036 0.00022 0.00036 0.00024 0.00009 0.00023 0.00121 0.00122 0.00129 0.00133 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2.67201 2.66538 2.38910 2.76298 2.77838 1.94567 2.69962 2.63527 1.93724 2.90650 2.12139 2.09850 2.83807 2.11545 2.09848 2.70075 2.68359 2.67990 2.85973 2.61669 2.65021 2.66542 2.07024 2.08984 2.08416 2.08761 2.74281 2.05469 2.67017 2.06575 2.06860 2.61310 2.05664 2.05258 1.86026 2.01124 1.94229 1.99374 2.20558 2.01585 2.02560 1.90746 1.97639 1.93297 1.85969 1.92941 1.85630 1.92283 1.98821 1.88865 1.89470 1.91793 1.84970 2.13853 2.07445 2.06891 2.06278 2.12469 2.09515 2.16786 2.12364 1.99125 2.03151 1.91069 2.34097 2.07183 2.06350 2.14783 2.13041 2.06578 2.08679 1.94150 1.93043 1.93279 1.89161 1.86113 1.90446 1.87034 2.18558 2.22725 2.06105 2.10110 2.12100 2.09403 2.10116 2.08786 1.86752 2.21320 2.20247 1.91595 2.01764 2.34958 -3.13111 0.00531 -0.00627 3.13913 -2.81762 -0.74756 1.33586 -0.51182 1.55823 -2.64152 -3.04298 1.10631 -0.94581 0.95889 -1.17501 3.05605 0.93724 -2.25988 -2.50310 0.58296 -0.02783 -3.13794 -2.86922 0.30386 0.48035 -2.69184 -1.66103 1.44997 2.61220 -0.55999 -2.70872 0.43966 -0.52055 2.62784 1.49506 -1.63974 3.14111 0.03558 0.05487 -3.05065 0.00758 -3.12644 3.09588 -0.03813 -0.03195 3.13117 3.07421 -0.04586 0.73775 2.84091 -1.32870 -2.36712 -0.26396 1.84962 -0.00243 -3.13937 3.13271 -0.00423 -3.13854 0.01303 -0.00448 -3.13610 -0.01085 -3.13492 3.10897 -0.01510 -0.00145 3.13918 3.13535 -0.00721 0.02905 -3.12993 -3.12264 0.00156 0.00480 3.14158 -3.13583 0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000033 0.009486 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.591590e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 13 13 14 14 14 15 15 16 16 17 18 18 19 12 11 19 10 6 7 24 8 10 25 10 20 21 11 22 23 9 12 13 14 15 16 17 26 27 28 29 18 30 17 31 32 19 33 34 1.8363 1.4141 1.4107 1.2642 1.4621 1.4707 1.0296 1.4284 1.3946 1.0251 1.5379 1.1226 1.1104 1.5017 1.1193 1.1104 1.4292 1.4201 1.4182 1.5133 1.3847 1.4024 1.4104 1.0955 1.1059 1.1029 1.1047 1.4513 1.0873 1.413 1.0931 1.0946 1.3828 1.0883 1.0862 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 11 6 6 7 8 8 10 4 4 4 10 10 20 4 4 4 11 11 22 5 5 9 8 8 13 3 3 5 2 2 7 1 1 8 9 9 17 9 9 9 27 27 28 11 11 18 12 12 17 13 13 16 15 15 19 2 2 18 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 7 24 24 10 25 25 10 20 21 20 21 21 11 22 23 22 23 23 9 12 12 13 14 14 5 6 6 7 15 15 8 16 16 17 26 26 27 28 29 28 29 29 18 30 30 17 31 31 16 32 32 19 33 33 18 34 34 106.5732 115.2116 111.2981 114.229 126.3661 115.5032 116.0705 109.2934 113.2379 110.7316 106.554 110.5619 106.3602 110.1545 113.8916 108.1854 108.5858 109.9116 105.9994 122.5434 118.8638 118.519 118.1897 121.7418 120.0362 124.2004 121.6836 114.0921 116.4109 109.4766 134.1114 118.6959 118.2116 123.0911 122.0734 118.3487 119.5665 111.2399 110.6027 110.7405 108.3849 106.6307 109.1211 107.1669 125.1976 127.6352 118.0736 120.3867 121.5372 119.9745 120.3913 119.6266 107.0066 126.8069 126.1865 109.7751 115.5817 134.6425 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 19 19 11 11 7 7 7 24 24 24 6 6 6 24 24 24 10 10 25 25 8 8 25 25 4 4 20 20 21 21 4 4 22 22 23 23 5 5 12 12 5 5 9 9 8 8 14 14 8 8 8 13 13 13 2 2 7 7 1 1 8 8 9 9 26 26 11 11 30 30 12 12 31 31 15 15 33 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 11 11 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 7 15 18 34 10 20 21 10 20 21 11 22 23 11 22 23 9 12 9 12 3 6 3 6 3 5 3 5 3 5 2 15 2 15 2 15 13 14 13 14 1 16 1 16 17 26 17 26 27 28 29 27 28 29 18 30 18 30 17 31 17 31 16 32 16 32 19 33 19 33 13 32 13 32 2 34 2 -179.3592 0.3127 -0.4106 179.8423 -161.5055 -42.8961 76.4634 -29.4085 89.2009 -151.4396 -174.44 63.2899 -54.2794 54.8583 -67.4118 175.0189 53.659 -129.513 -143.4089 33.419 -1.5416 -179.7822 -164.3893 17.3701 27.5797 -154.1303 -95.1145 83.1755 149.7128 -31.9971 -154.9418 25.4889 -29.5911 150.8396 85.9452 -93.6241 180.0017 2.0694 3.1634 -174.7689 0.4006 -179.1554 177.3574 -2.1985 -1.8414 179.3972 176.1274 -2.634 42.1423 162.6477 -76.251 -135.7525 -15.2471 105.8542 -0.1045 -179.9141 179.4863 -0.3233 -179.8173 0.7529 -0.2593 -179.6891 -0.6274 -179.6235 178.1194 -0.8767 -0.1488 179.8511 179.6547 -0.3454 1.6766 -179.3196 -178.9005 0.1033 0.3479 180.0273 -179.652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.61499999999984 AuxInfo=1/0/N:14,17,18,13,15,16,19,7,6,9,11,12,10,8,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:34ClOO1NNCCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5;s8;s3s5s6;s2s7;s1s8;s9;s9;s11;s12;s13s16;s15;s2s18;s6;s6;s7;s7;s4;s5;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.933659 0.000000 4.016366 5.895231 0.000000 5.565086 3.426344 2.686124 0.000000 3.026110 6.965326 2.351181 3.668161 0.000000 4.580652 4.631310 2.412712 1.455886 2.404435 0.000000 6.647405 2.402897 4.138331 1.456907 4.803209 2.400403 0.000000 2.731843 8.259143 3.001499 4.933745 1.400246 3.771566 6.154894 0.000000 4.021617 8.846569 3.688402 5.705828 2.413503 4.610890 6.931316 1.394868 0.000000 3.658464 5.791039 1.226939 2.428513 1.402656 1.518791 3.736806 2.520251 3.376606 0.000000 7.769285 1.343856 4.948987 2.433016 6.078303 3.733179 1.503547 7.365671 8.102256 4.860324 0.000000 1.728140 9.143439 3.704770 5.728533 2.427840 4.630858 6.951405 1.394990 2.416071 3.393200 8.120657 0.000000 4.517517 10.183273 4.787070 7.017510 3.690946 5.959539 8.285104 2.416067 1.394959 4.649031 9.419769 2.789823 0.000000 5.249349 8.287826 3.892744 5.498904 2.860190 4.498175 6.610876 2.519335 1.494578 3.534501 7.747154 3.795723 2.486064 0.000000 8.031104 2.247407 5.305974 3.158560 6.743507 4.538669 2.610339 7.943145 8.759176 5.446507 1.352235 8.537174 10.007140 8.553889 0.000000 2.687346 10.442179 4.799668 7.035964 3.700298 5.974978 8.301903 2.416078 2.789721 4.661070 9.435588 1.394959 2.415871 4.284037 9.813417 0.000000 3.991565 10.912627 5.256592 7.597257 4.189986 6.537195 8.892720 2.789789 2.415919 5.174434 10.021086 2.416104 1.394670 3.773464 10.484819 1.394887 0.000000 9.412468 2.247703 6.463040 4.355157 7.996546 5.769123 3.688452 9.188076 9.906051 6.675636 2.197074 9.846922 11.152591 9.574456 1.415347 11.100102 11.701272 0.000000 9.850977 1.358970 6.725978 4.429934 8.063178 5.764249 3.551527 9.309369 9.907138 6.803755 2.148733 10.127406 11.204390 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2.350511 3.660095 0.000000 4.820515 4.921716 2.450657 1.462117 2.461906 0.000000 7.001439 2.478674 4.127646 1.470673 4.914366 2.476401 0.000000 2.809372 8.585814 2.954128 4.919368 1.428430 3.841470 6.249948 0.000000 4.137305 9.146634 3.198582 5.620846 2.505842 4.629344 6.929337 1.429155 0.000000 4.106266 6.074840 1.264193 2.447225 1.394561 1.537923 3.779370 2.519431 3.202244 0.000000 8.001367 1.414096 4.944333 2.437171 6.093842 3.777050 1.501681 7.345389 7.992662 4.868305 0.000000 1.836262 9.542707 4.120280 5.852377 2.452627 4.816205 7.192507 1.420062 2.448881 3.637764 8.232938 0.000000 4.614072 10.487828 4.432475 6.955190 3.774275 6.007313 8.301825 2.443065 1.418171 4.549954 9.310301 2.777952 0.000000 5.374142 8.583680 2.959729 5.354488 2.995183 4.452904 6.515872 2.570637 1.513303 3.183015 7.583637 3.852338 2.539639 0.000000 8.122577 2.285323 5.216183 3.041478 6.526345 4.475290 2.658388 7.655281 8.335714 5.308029 1.384671 8.413013 9.558109 8.072788 0.000000 2.788031 10.839578 5.159512 7.154410 3.761868 6.162354 8.528560 2.481476 2.869578 4.884682 9.524745 1.402359 2.444886 4.380549 9.636604 0.000000 4.101750 11.260975 5.271847 7.625765 4.270244 6.661205 9.013667 2.843240 2.474826 5.244737 10.002145 2.414213 1.410423 3.849969 10.149011 1.413049 0.000000 9.561716 2.285149 6.514261 4.403812 7.948103 5.843895 3.774267 9.065989 9.681410 6.695173 2.282515 9.845330 10.893505 9.328931 1.451303 11.049263 11.522309 0.000000 10.184044 1.410668 6.943450 4.664724 8.321171 6.024610 3.666884 9.526907 10.085854 7.048361 2.264434 10.420246 11.371456 9.572682 2.278644 11.675410 12.103236 1.382760 0.000000 5.487177 5.038043 2.980101 2.166406 2.888544 1.122626 2.689236 4.224392 4.811334 2.146934 4.131941 5.331269 6.226155 4.366010 5.078378 6.641322 7.016231 6.337220 6.284286 0.000000 4.312109 5.342295 3.299690 2.126107 2.587013 1.110438 2.891490 3.993316 5.033405 2.190407 4.177641 4.701566 6.350500 5.115395 4.821053 6.099562 6.806953 6.209206 6.428854 1.787635 0.000000 7.614346 2.565168 4.399590 2.179258 5.233162 2.840162 1.119320 6.553333 7.066418 4.100935 2.139949 7.631634 8.466912 6.434958 3.452712 8.947294 9.309700 4.337826 3.915924 2.601629 3.416248 0.000000 6.846602 2.966729 4.772345 2.101267 5.067946 2.680882 1.110444 6.469053 7.308598 4.158876 2.150338 7.282612 8.682635 7.029611 3.208761 8.664555 9.286224 4.282527 4.142344 2.873331 2.661510 1.780769 0.000000 6.129662 3.861213 2.279182 1.029558 3.835504 2.071549 2.113203 4.911767 5.404577 2.469118 2.675090 5.933465 6.689856 5.021566 3.062746 7.137423 7.453870 4.343764 4.686131 2.674045 2.952595 2.587830 2.997401 0.000000 2.611904 7.412398 3.213563 3.845177 1.025094 2.542902 4.950088 2.086181 3.325591 2.062069 6.197866 2.647914 4.484842 3.891811 6.679733 4.025513 4.773508 8.116086 8.459548 2.957026 2.225966 5.327645 4.874636 4.265329 0.000000 5.709389 11.038117 5.001756 7.633507 4.662933 6.741871 8.945577 3.431534 2.164914 5.285215 9.925101 3.873387 1.095530 2.718443 10.192426 3.434714 2.171255 11.475546 11.912623 6.862901 7.195921 9.016645 9.407792 7.270916 5.432755 0.000000 5.425799 8.140070 3.076326 4.998044 2.783657 3.948295 6.010038 2.790749 2.173832 2.965894 7.209839 4.136858 3.356634 1.105860 7.867423 4.876932 4.552684 9.126034 9.239522 3.632377 4.582939 5.822653 6.439401 4.820335 3.523177 3.631580 0.000000 6.237354 9.471371 3.970518 6.381929 4.052474 5.506770 7.490108 3.460913 2.163570 4.278539 8.538470 4.591873 2.635535 1.102886 9.043122 4.851806 4.032906 10.252134 10.456064 5.323568 6.183104 7.320217 8.035148 5.995666 4.904574 2.368075 1.791264 0.000000 5.726056 7.895710 2.285843 4.817647 3.188028 4.188909 5.995250 3.000680 2.166692 2.913785 6.911665 4.313756 3.178471 1.104716 7.318093 4.922915 4.445865 8.515265 8.795807 4.206991 5.011458 5.935797 6.648004 4.309142 4.177159 3.321514 1.772741 1.798597 0.000000 7.397135 3.331750 4.800454 2.947754 6.061856 4.302526 3.062526 7.092622 7.835407 4.920112 2.198891 7.730467 8.983549 7.742844 1.087298 8.906518 9.468802 2.283779 3.334021 5.102886 4.579994 4.007978 3.550647 2.921867 6.230652 9.663359 7.644905 8.741520 6.998427 0.000000 2.903002 11.596753 6.094934 7.925883 4.623364 6.959808 9.288183 3.464761 3.962492 5.768264 10.250490 2.170795 3.445312 5.473124 10.292327 1.093120 2.192593 11.706475 12.393840 7.498978 6.771350 9.779533 9.348486 7.964916 4.727025 4.350518 5.943243 5.923337 6.001871 9.505031 0.000000 4.961513 12.307804 6.276044 8.688634 5.364826 7.750337 10.087418 3.937836 3.462448 6.319728 11.046724 3.409522 2.179376 4.717900 11.150058 2.173534 1.094644 12.507554 13.120643 8.099909 7.896293 10.381217 10.373774 8.479920 5.849510 2.504834 5.476909 4.709828 5.306639 10.442276 2.526019 0.000000 10.159426 3.335982 7.214176 5.294484 8.716367 6.741949 4.805450 9.759718 10.372283 7.479459 3.335497 10.468145 11.520369 10.079947 2.276696 11.618184 12.096821 1.088326 2.207602 7.312558 7.084741 5.408639 5.290274 5.158836 8.907722 12.096527 9.961199 10.993894 9.224101 2.767304 12.230792 13.045627 0.000000 11.238476 2.119668 7.913799 5.660796 9.313958 6.979452 4.568760 10.530861 11.045774 8.033465 3.265683 11.459462 12.341421 10.454752 3.357945 12.717918 13.115930 2.280910 1.086176 7.139700 7.392474 4.645716 4.992232 5.670724 9.449995 12.846247 10.090111 11.298993 9.670055 4.398254 13.452825 14.133615 2.790558 0.000000 0.7834626 0.1157939 0.1074990 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 55721 LenC2= 9019 LenP2D= 28476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.09D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 212 213 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1260.92867121665 -1260.84670163192 0.081969584731 -1261.16600280371 -0.319301171793 -1261.15562329025 0.010379513464 -1261.29700633214 -0.141383041891 -1261.31620373007 -0.019197397933 -1261.31768124565 -0.001477515583 -1261.31792759043 -0.000246344774 -1261.31794003181 -0.000012441386 -1261.31826359794 -0.000323566132 -1261.31826227558 0.000001322363 -1261.31826442492 -0.000002149343 -1261.31826444008 -0.000000015154 -1261.31826448736 -0.000000047279 -1261.31826449406 -0.000000006700 -1261.31826449421 -0.000000000154 -1261.31826449425 -0.000000000040 -1261.31826449425 0.000000000001 -1261.31826449 18 1.257626402814e+03 -5.835586761414e+03 1.879832369949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 4160749568 MDV= 3819797136 LenX= 3819797136 LenY= 3819744711 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.15916753e-01 -9.04433911e-01 1.27346005e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019563476 0.033670765 0.009927512 0.008430570 -0.030827067 0.014163634 -0.007347680 -0.001239217 -0.041880063 -0.003586946 0.008557736 0.002008417 0.018823021 0.001015740 0.009856196 0.002901411 0.003789357 -0.008645727 0.013387564 0.004725293 -0.005586885 0.001695477 0.003962606 -0.008126516 -0.007011863 -0.019295439 -0.004274315 -0.010146499 -0.001054591 0.036803929 -0.067712218 0.012417821 0.034718314 -0.020727669 -0.016466228 -0.009231353 -0.009845479 -0.001812961 -0.003373458 0.003582728 -0.005252161 0.001686620 -0.002386142 0.023854459 -0.013268967 -0.010804323 0.009835031 -0.002891478 -0.007373071 0.000015572 -0.002995930 0.021545651 -0.001061303 -0.012378131 0.042801734 -0.011869503 -0.017974312 -0.004450545 -0.010132721 0.013480284 0.002657048 0.004348249 0.005693689 0.007087343 -0.009091593 0.010520702 -0.004962366 0.005156077 0.004412170 -0.000167391 -0.000389114 -0.012517251 0.006409188 0.000042567 0.005460245 -0.000288890 -0.006107082 -0.000573000 0.006410269 -0.001959264 0.004840626 -0.004064818 -0.002358993 -0.001798776 0.007650675 -0.001418690 -0.001200622 -0.003863909 0.002044682 -0.000251674 -0.000222355 0.005854772 0.000243389 -0.005735278 0.001183817 -0.002176818 0.003548647 0.001533098 -0.003250431 0.004202638 -0.001671715 -0.001420019 0.067712218 0.013853825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1261.35466041352 -1261.35472266092 -0.000062247398 -1261.35474189966 -0.000019238736 -1261.35473767114 0.000004228519 -1261.35474297275 -0.000005301609 -1261.35474293385 0.000000038893 -1261.35474303647 -0.000000102614 -1261.35474304451 -0.000000008045 -1261.35474304475 -0.000000000240 -1261.35474304486 -0.000000000105 -1261.35474304485 0.000000000008 -1261.35474304 11 1.256173031585e+03 -5.789206852258e+03 1.857380206078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 4160749568 MDV= 3819797136 LenX= 3819797136 LenY= 3819744711 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.88059 0.93987 0.80134 0.05504 0.12555 0.17786 1.17441 0.81416 0.75608 0.52517 0.91251 0.90086 0.79309 0.16060 -0.02608 0.21537 1.17437 0.81425 0.75430 0.47865 0.88392 0.84284 0.89823 0.03793 0.18687 0.19017 1.17446 0.81418 0.77153 0.45770 0.86626 0.88118 0.79505 0.12015 0.19067 0.11035 0.50606 0.28072 0.51352 0.26183 0.50910 0.27750 0.51197 0.26065 0.49127 0.19995 0.48924 0.20205 0.51535 0.24691 0.50787 0.27090 0.51185 0.26623 0.50038 0.20668 0.50948 0.21200 0.51102 0.23011 0.51456 0.24984 0.51097 0.23864 0.51093 0.23329 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 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.065475 -0.242071 -0.244843 -0.313121 -0.459168 -0.468519 -0.430505 0.446276 0.373043 0.182843 0.309725 -0.302596 -0.398582 -0.815375 -0.404452 -0.247085 -0.226164 -0.261539 -0.181524 0.213230 0.224652 0.213393 0.227374 0.308785 0.308705 0.237738 0.221233 0.221916 0.292944 0.278529 0.258872 0.235596 0.250392 0.255773 0.00000 -8.60066398e-01 -2.60753736e-01 7.05423026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1861 -0.6628 1.7930 2.9040 -102.5001 -118.2921 -115.7850 3.5611 -0.3181 -1.4053 9.6923 -6.0997 -3.5926 3.5611 -0.3181 -1.4053 19.5794 -49.1633 -29.8945 1.2927 -20.1886 -89.8736 32.6924 -3.7381 -16.6156 -8.5088 -9626.6693 -1319.2926 -584.4095 117.7113 3.2162 250.7309 -77.1433 2.2027 -83.6401 -2030.5176 -1921.5810 -314.3635 -54.1816 29.6302 108.4272 0 -1261.354743 4.968E-9 7.332E-5 7.2059831,-4.5349587,-2.6710243,2.6475925,-0.2364852,-1.0448174 C01 [X(C14H15Cl1N2O2)] -0.8600664 -0.2607537 0.705423 @ -0.000072822 -0.000202718 -0.000090321 0.000020034 0.000158077 -0.000097703 0.000000198 -0.000085725 -0.000017137 0.000100263 0.000005658 0.000110724 0.000025405 -0.000029183 0.000085383 0.000053077 -0.000072093 0.000039626 -0.000203822 0.000034542 -0.000121830 -0.000103510 -0.000049610 -0.000074709 -0.000033401 -0.000040097 -0.000041746 -0.000002385 0.000151437 -0.000091005 0.000082409 -0.000075142 0.000091338 0.000132631 0.000354174 0.000156160 0.000011381 -0.000036326 0.000021651 0.000014591 0.000015938 -0.000014318 -0.000101541 -0.000033589 -0.000035105 -0.000020041 -0.000130079 -0.000044775 0.000002406 0.000066370 0.000008652 0.000091877 0.000058725 -0.000017056 -0.000084458 -0.000137212 0.000122328 -0.000005421 0.000017951 0.000023881 -0.000023845 0.000031470 -0.000009702 0.000048802 -0.000052606 0.000027799 0.000016666 -0.000005758 0.000031908 -0.000011123 -0.000003919 -0.000035371 0.000020701 0.000019958 0.000017368 -0.000004100 -0.000002240 -0.000005864 0.000003396 -0.000007277 0.000026364 -0.000002276 -0.000003841 -0.000012680 0.000015682 0.000003706 0.000013130 0.000032357 0.000026225 -0.000019590 -0.000008825 0.000015318 -0.000005722 -0.000009948 -0.000000978 -0.000000753 -0.000001439 -0.000003858 -0.000005031 0.000017080 0.000012701 -0.000035894 263.61499999999984 AuxInfo=1/0/N:14,17,18,13,15,16,19,7,6,9,11,12,10,8,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:34ClOO1NNCCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5;s8;s3s5s6;s2s7;s1s8;s9;s9;s11;s12;s13s16;s15;s2s18;s6;s6;s7;s7;s4;s5;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000059387 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61499999999984 0 1 AuxInfo=1/0/N:14,17,18,13,15,16,19,7,6,9,11,12,10,8,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:34ClOO1NNCCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5;s8;s3s5s6;s2s7;s1s8;s9;s9;s11;s12;s13s16;s15;s2s18;s6;s6;s7;s7;s4;s5;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17404.inp" -scrdir="/scratch/" chk=000059387-Freq.chk nprocshared=8 mem=31GB #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 000059387 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 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 (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| 0.000328 0.000084 0.059909 0.017123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.638669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1414.2988530148 228 528 228 73 73 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 34 34 34 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 0 263.61499999999984 AuxInfo=1/0/N:14,17,18,13,15,16,19,7,6,9,11,12,10,8,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:34ClOO1NNCCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5;s8;s3s5s6;s2s7;s1s8;s9;s9;s11;s12;s13s16;s15;s2s18;s6;s6;s7;s7;s4;s5;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.343636 0.000000 4.881624 6.113010 0.000000 5.792885 3.692424 2.763909 0.000000 3.012880 7.313680 2.350512 3.660096 0.000000 4.820515 4.921716 2.450657 1.462118 2.461906 0.000000 7.001439 2.478674 4.127646 1.470673 4.914367 2.476400 0.000000 2.809372 8.585814 2.954128 4.919368 1.428430 3.841470 6.249949 0.000000 4.137305 9.146635 3.198583 5.620847 2.505842 4.629344 6.929337 1.429155 0.000000 4.106266 6.074840 1.264193 2.447226 1.394560 1.537924 3.779370 2.519430 3.202244 0.000000 8.001367 1.414096 4.944332 2.437170 6.093841 3.777050 1.501681 7.345389 7.992662 4.868305 0.000000 1.836262 9.542707 4.120280 5.852377 2.452627 4.816205 7.192507 1.420062 2.448881 3.637763 8.232937 0.000000 4.614072 10.487828 4.432475 6.955190 3.774275 6.007313 8.301825 2.443065 1.418171 4.549953 9.310300 2.777952 0.000000 5.374142 8.583679 2.959728 5.354487 2.995182 4.452904 6.515871 2.570637 1.513303 3.183014 7.583635 3.852337 2.539639 0.000000 8.122577 2.285322 5.216183 3.041477 6.526345 4.475290 2.658389 7.655281 8.335715 5.308030 1.384672 8.413014 9.558109 8.072787 0.000000 2.788030 10.839578 5.159512 7.154410 3.761868 6.162354 8.528560 2.481476 2.869578 4.884682 9.524744 1.402358 2.444886 4.380548 9.636604 0.000000 4.101749 11.260976 5.271847 7.625765 4.270244 6.661205 9.013668 2.843240 2.474825 5.244737 10.002145 2.414213 1.410424 3.849969 10.149011 1.413049 0.000000 9.561716 2.285150 6.514261 4.403812 7.948104 5.843895 3.774267 9.065989 9.681411 6.695173 2.282516 9.845330 10.893504 9.328930 1.451303 11.049263 11.522309 0.000000 10.184044 1.410668 6.943450 4.664724 8.321172 6.024610 3.666884 9.526907 10.085855 7.048362 2.264434 10.420246 11.371456 9.572682 2.278644 11.675411 12.103236 1.382761 0.000000 5.487177 5.038043 2.980101 2.166406 2.888544 1.122627 2.689236 4.224392 4.811334 2.146935 4.131941 5.331270 6.226155 4.366009 5.078378 6.641322 7.016231 6.337220 6.284286 0.000000 4.312109 5.342295 3.299690 2.126108 2.587013 1.110438 2.891489 3.993315 5.033405 2.190407 4.177641 4.701566 6.350500 5.115394 4.821054 6.099561 6.806953 6.209207 6.428854 1.787635 0.000000 7.614346 2.565169 4.399590 2.179258 5.233162 2.840162 1.119320 6.553333 7.066419 4.100935 2.139949 7.631634 8.466911 6.434957 3.452712 8.947294 9.309700 4.337827 3.915925 2.601629 3.416248 0.000000 6.846602 2.966729 4.772345 2.101267 5.067946 2.680882 1.110443 6.469053 7.308599 4.158877 2.150338 7.282612 8.682635 7.029611 3.208761 8.664555 9.286224 4.282527 4.142345 2.873331 2.661510 1.780769 0.000000 6.129663 3.861213 2.279183 1.029558 3.835504 2.071549 2.113204 4.911768 5.404578 2.469119 2.675089 5.933465 6.689857 5.021566 3.062745 7.137424 7.453870 4.343763 4.686131 2.674046 2.952595 2.587830 2.997401 0.000000 2.611904 7.412398 3.213564 3.845178 1.025095 2.542901 4.950088 2.086181 3.325591 2.062069 6.197865 2.647914 4.484842 3.891811 6.679733 4.025513 4.773509 8.116086 8.459548 2.957026 2.225966 5.327644 4.874636 4.265330 0.000000 5.709389 11.038118 5.001757 7.633508 4.662933 6.741872 8.945578 3.431535 2.164914 5.285216 9.925101 3.873387 1.095530 2.718444 10.192426 3.434714 2.171255 11.475546 11.912623 6.862902 7.195921 9.016646 9.407792 7.270917 5.432756 0.000000 5.425799 8.140070 3.076327 4.998044 2.783657 3.948295 6.010038 2.790749 2.173832 2.965894 7.209839 4.136858 3.356633 1.105860 7.867423 4.876932 4.552684 9.126034 9.239522 3.632377 4.582939 5.822653 6.439402 4.820336 3.523178 3.631581 0.000000 6.237354 9.471372 3.970519 6.381929 4.052474 5.506771 7.490109 3.460914 2.163570 4.278539 8.538470 4.591873 2.635535 1.102887 9.043123 4.851806 4.032906 10.252135 10.456065 5.323569 6.183104 7.320218 8.035149 5.995668 4.904575 2.368076 1.791264 0.000000 5.726056 7.895709 2.285843 4.817647 3.188028 4.188909 5.995250 3.000680 2.166692 2.913785 6.911664 4.313756 3.178471 1.104716 7.318093 4.922915 4.445866 8.515265 8.795807 4.206991 5.011457 5.935796 6.648004 4.309142 4.177159 3.321515 1.772740 1.798598 0.000000 7.397136 3.331750 4.800455 2.947754 6.061856 4.302527 3.062527 7.092622 7.835409 4.920113 2.198891 7.730467 8.983549 7.742844 1.087298 8.906518 9.468802 2.283779 3.334021 5.102886 4.579995 4.007979 3.550648 2.921867 6.230653 9.663360 7.644906 8.741521 6.998427 0.000000 2.903001 11.596753 6.094934 7.925884 4.623364 6.959808 9.288182 3.464761 3.962492 5.768263 10.250490 2.170795 3.445313 5.473123 10.292327 1.093120 2.192593 11.706475 12.393841 7.498978 6.771350 9.779533 9.348486 7.964917 4.727025 4.350518 5.943243 5.923337 6.001871 9.505031 0.000000 4.961513 12.307805 6.276044 8.688635 5.364827 7.750338 10.087418 3.937837 3.462448 6.319728 11.046723 3.409522 2.179376 4.717900 11.150059 2.173534 1.094645 12.507554 13.120643 8.099910 7.896293 10.381217 10.373775 8.479920 5.849510 2.504834 5.476909 4.709828 5.306639 10.442277 2.526019 0.000000 10.159426 3.335982 7.214176 5.294484 8.716368 6.741949 4.805451 9.759718 10.372284 7.479459 3.335497 10.468146 11.520369 10.079946 2.276696 11.618184 12.096821 1.088326 2.207602 7.312558 7.084741 5.408639 5.290275 5.158835 8.907722 12.096528 9.961199 10.993895 9.224101 2.767303 12.230792 13.045627 0.000000 11.238476 2.119669 7.913799 5.660796 9.313959 6.979452 4.568761 10.530861 11.045775 8.033466 3.265683 11.459462 12.341421 10.454751 3.357945 12.717918 13.115930 2.280910 1.086176 7.139700 7.392475 4.645717 4.992232 5.670723 9.449995 12.846247 10.090111 11.298993 9.670054 4.398255 13.452825 14.133615 2.790558 0.000000 C14H15ClN2O2 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 0 263.61499999999984 AuxInfo=1/0/N:14,17,18,13,15,16,19,7,6,9,11,12,10,8,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:34ClOO1NNCCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5;s8;s3s5s6;s2s7;s1s8;s9;s9;s11;s12;s13s16;s15;s2s18;s6;s6;s7;s7;s4;s5;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7834627 0.1157938 0.1074990 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= 55721 LenC2= 9019 LenP2D= 28476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.09D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1260.99209464975 -1260.33151701123 0.660577638522 -1260.94872310461 -0.617206093378 -1261.32279134219 -0.374068237583 -1261.32969263489 -0.006901292692 -1261.35261456333 -0.022921928445 -1261.35452512124 -0.001910557914 -1261.35465167900 -0.000126557755 -1261.35469184683 -0.000040167833 -1261.35469549385 -0.000003647013 -1261.35472873251 -0.000033238667 -1261.35472800042 0.000000732089 -1261.35472922336 -0.000001222939 -1261.35472932505 -0.000000101685 -1261.35472940294 -0.000000077895 -1261.35472940985 -0.000000006912 -1261.35472941008 -0.000000000229 -1261.35472941010 -0.000000000015 -1261.35472941012 -0.000000000023 -1261.35472941 19 1.256173278789e+03 -5.789207267175e+03 1.857380405961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957189. IVT= 178138 IEndB= 178138 NGot= 4160749568 MDV= 3819796760 LenX= 3819796760 LenY= 3819744335 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160748996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789284. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.68D+02 1.03D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 9.67D+01 1.79D+00. 102 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 3.84D-01 6.62D-02. 102 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.02D-04 1.36D-03. 76 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 3.12D-08 2.06D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 4.50D-12 2.25D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.23D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 497 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.568 3.549 165.088 13.663 1.155 128.107 373.504 17.664 319.446 33.930 -4.021 250.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1612.700S 2017-05-27T13:00:06.000+02:00 -100.71849 -18.82018 -18.75357 -14.05385 -13.98643 -10.01999 -9.97835 -9.97196 -9.95202 -9.94550 -9.94483 -9.93754 -9.93662 -9.92721 -9.92336 -9.91793 -9.90260 -9.89734 -9.89288 -9.19742 -7.02297 -7.00964 -7.00918 -1.00644 -0.96762 -0.87993 -0.83443 -0.81120 -0.77422 -0.72194 -0.71547 -0.70379 -0.68588 -0.64950 -0.63255 -0.59931 -0.56863 -0.55885 -0.53280 -0.52589 -0.50616 -0.49395 -0.47637 -0.45266 -0.44625 -0.43858 -0.43023 -0.41252 -0.40358 -0.40176 -0.39200 -0.38466 -0.37884 -0.36712 -0.36427 -0.35682 -0.35473 -0.35115 -0.34435 -0.33986 -0.33546 -0.32803 -0.32104 -0.31171 -0.29541 -0.28667 -0.26958 -0.24074 -0.22892 -0.22498 -0.21774 -0.19645 -0.17411 -0.06396 -0.05115 -0.03262 -0.02914 -0.02612 0.02956 0.04811 0.06980 0.07754 0.08400 0.09834 0.10484 0.10781 0.11995 0.12378 0.12650 0.13157 0.13444 0.13770 0.14761 0.15672 0.15785 0.15910 0.16416 0.17498 0.18043 0.18178 0.18571 0.19940 0.20945 0.22137 0.22840 0.23278 0.23758 0.24191 0.24363 0.26069 0.27345 0.27659 0.28120 0.29076 0.29635 0.29978 0.30937 0.32086 0.32780 0.33334 0.34119 0.34869 0.35251 0.35617 0.35859 0.36162 0.36675 0.36934 0.37758 0.38088 0.38579 0.38872 0.39584 0.40440 0.40936 0.41972 0.42359 0.42714 0.43638 0.43951 0.44377 0.46788 0.47774 0.48589 0.50104 0.51823 0.52411 0.53705 0.55256 0.58081 0.58926 0.59754 0.59989 0.60832 0.62707 0.64814 0.65609 0.67416 0.68329 0.69883 0.71293 0.72048 0.74758 0.75855 0.77642 0.78650 0.80068 0.81956 0.82567 0.83628 0.84553 0.85697 0.87716 0.89013 0.90104 0.91206 0.91953 0.94305 0.95322 0.97621 0.98491 1.00451 1.01877 1.05650 1.06185 1.08632 1.09537 1.11394 1.11914 1.13415 1.15412 1.15982 1.17431 1.18054 1.20641 1.23653 1.24216 1.31341 1.32310 1.37326 1.41507 1.47529 1.52871 1.70644 1.72659 5.86652 5.89761 5.90622 8.80944 22.27557 22.36774 22.43497 22.44865 22.53358 22.56522 22.57336 22.58989 22.62503 22.64195 22.65368 22.66277 22.72288 22.76757 31.49688 31.50327 41.51159 41.55161 217.71270 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 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.065425 -0.242060 -0.244862 -0.313046 -0.459115 -0.468468 -0.430582 0.446175 0.373252 0.182826 0.309745 -0.302718 -0.398720 -0.815385 -0.404437 -0.246992 -0.226144 -0.261575 -0.181553 0.213224 0.224640 0.213388 0.227374 0.308789 0.308723 0.237749 0.221215 0.221908 0.292906 0.278526 0.258857 0.235598 0.250422 0.255766 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 Cl O O N N C C C C C C C C C C C C C C -0.065425 -0.242060 -0.244862 -0.004257 -0.150392 -0.030604 0.010179 0.446175 0.373252 0.182826 0.309745 -0.302718 -0.160971 -0.079356 -0.125911 0.011865 0.009453 -0.011153 0.074213 0.00000 8.49017621e-01 -1.54302244e-01 -7.48879234e-01 2.43568267e+02 3.54917101e+00 1.65087631e+02 1.36632083e+01 1.15451217e+00 1.28106752e+02 -3.4141 0.0024 0.0027 0.0028 0.6553 4.0621 15.8658 30.1316 32.3038 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7147 30.0982 32.2298 56.7428 71.4609 84.5547 106.6964 131.9753 144.2627 164.3001 187.2419 205.9547 224.3404 248.5699 268.6646 300.1857 315.8939 339.9670 382.6981 432.3805 461.9633 510.0939 512.3232 539.3993 573.9289 592.5262 611.6590 616.4598 643.3140 680.8829 700.7281 715.7638 720.0691 756.5448 772.9378 806.4182 824.7551 857.6122 869.4719 879.9962 894.8688 901.7367 941.4832 965.7680 970.7507 988.3727 995.1380 1007.4135 1040.3349 1052.1480 1081.3559 1093.8333 1129.6562 1138.3651 1155.3524 1167.8770 1184.1708 1192.2150 1206.3632 1215.7703 1237.4371 1242.4804 1281.8275 1311.7084 1351.4269 1366.0540 1392.4957 1398.1009 1417.3708 1450.6928 1456.1997 1466.0862 1466.9374 1479.2737 1485.9055 1493.7383 1496.9058 1573.4423 1596.2983 1608.8102 1637.3316 2826.8964 2861.0611 2961.4026 2962.8513 2982.5544 3064.7549 3093.1459 3136.6871 3158.1624 3180.5769 3220.4941 3242.8597 3268.1732 3447.8496 3494.1802 6.4347 4.6256 5.5683 4.5563 5.0388 6.7511 3.3843 2.9186 4.3350 2.7595 1.4641 4.6069 3.1356 4.8193 4.0927 4.7833 3.2462 5.2509 7.5648 5.2444 3.6510 4.2792 3.7410 4.3218 2.9782 3.4154 2.6632 1.7970 5.2073 1.3968 4.0023 3.7688 1.2865 4.0141 1.2806 5.5453 1.2343 4.5055 6.3112 1.3531 1.3465 3.7006 4.8531 1.7755 1.3392 1.9310 1.6234 1.7785 2.6875 1.5376 1.9560 2.4147 1.5313 2.4223 1.8107 2.0844 1.4718 2.2517 1.6816 1.6348 1.4579 2.0606 2.0084 1.5247 2.1502 6.7685 1.7257 1.2288 2.1931 1.3031 1.1374 2.3452 1.2130 1.1798 1.2978 2.9235 1.8260 5.6992 6.7781 6.9612 5.3595 1.0710 1.0707 1.0853 1.0856 1.0364 1.0970 1.0999 1.0877 1.0931 1.0980 1.0914 1.0993 1.1083 1.0748 1.0757 0.0009 0.0025 0.0034 0.0086 0.0152 0.0284 0.0227 0.0300 0.0532 0.0439 0.0302 0.1151 0.0930 0.1754 0.1741 0.2540 0.1909 0.3576 0.6528 0.5777 0.4591 0.6560 0.5785 0.7409 0.5780 0.7065 0.5870 0.4023 1.2697 0.3815 1.1579 1.1376 0.3930 1.3537 0.4508 2.1247 0.4947 1.9524 2.8111 0.6174 0.6353 1.7729 2.5345 0.9757 0.7435 1.1114 0.9472 1.0634 1.7138 1.0029 1.3476 1.7022 1.1513 1.8494 1.4240 1.6750 1.2160 1.8857 1.4418 1.4237 1.3153 1.8743 1.9443 1.5457 2.3137 7.4418 1.9715 1.4152 2.5958 1.6158 1.4211 2.9700 1.5380 1.5211 1.6882 3.8432 2.4107 8.3132 10.1763 10.6156 8.4653 5.0428 5.1637 5.6079 5.6151 5.4319 6.0707 6.1999 6.3050 6.4234 6.5445 6.6694 6.8112 6.9748 7.5277 7.7378 0.1554 0.1572 0.3658 1.1269 1.2904 3.7373 7.4787 1.7771 3.5628 0.9354 2.0120 3.1549 2.6303 1.6524 10.8288 7.8958 0.3127 1.6033 19.0939 14.5150 1.9343 1.5815 1.4967 6.1182 13.4919 6.7181 3.9631 69.7390 7.3087 74.7040 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