Gaussian 09 GINC-KIMIK2029 CBGUSER 000198861 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 279.6143999999998 0 1 AuxInfo=1/0/N:11,12,8,9,19,17,10,7,18,14,20,16,15,13,1,6,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,19.1/rA:41ClOO1ONNCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s3s6;s2s13;s2;s4s15;s15;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s14;s14;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31934.inp" -scrdir="/scratch/" chk=000198861.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198861 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 35 16 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 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 14 15 13 16 41 7 8 9 10 13 35 10 21 22 11 23 24 12 25 26 27 28 29 30 31 32 33 34 14 36 37 16 17 18 19 38 20 39 20 40 1.728 1.4411 1.3976 1.2257 1.3462 1.0402 1.4962 1.5016 1.5011 1.4857 1.3878 1.0122 1.5465 1.1079 1.1132 1.5274 1.1141 1.112 1.5296 1.1116 1.1129 1.1094 1.1187 1.1016 1.0972 1.0948 1.0961 1.0989 1.0945 1.5297 1.1035 1.1092 1.4193 1.3968 1.4091 1.3962 1.0892 1.3901 1.0898 1.4007 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 7 7 8 10 10 13 5 5 5 10 10 21 5 5 5 11 11 23 5 5 5 12 12 25 6 6 6 7 7 27 8 8 8 29 29 30 9 9 9 32 32 33 3 3 6 2 2 2 13 13 36 2 2 16 4 4 15 15 15 19 16 16 20 17 17 20 1 1 18 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 15 41 8 9 9 13 35 35 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 6 14 14 13 36 37 36 37 37 16 17 17 15 18 18 19 38 38 20 39 39 20 40 40 18 19 19 115.0434 111.3174 111.9514 111.5282 111.6061 120.5155 117.0783 122.1327 105.9765 112.5727 112.4919 110.2024 109.5806 106.0457 110.9669 107.479 112.4496 109.0793 109.9919 106.7023 109.911 112.7998 108.277 110.0728 108.8776 106.7721 110.9904 109.2444 109.2239 110.9291 109.5209 106.8293 112.5912 111.2885 110.9824 106.7159 107.264 107.7405 112.0339 110.8732 111.0803 106.7771 107.8954 107.9794 121.0148 123.8522 115.1329 108.7343 111.7948 102.2477 112.217 111.3095 110.1131 117.7006 120.6951 121.2167 123.4581 117.1906 119.3447 119.4626 119.7934 120.7368 118.0257 119.5971 122.3771 118.7901 120.6587 120.5488 118.4653 118.3778 123.1567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 41 41 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 13 35 35 35 10 10 35 35 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 6 6 6 2 2 17 17 2 2 16 16 4 4 15 15 15 15 38 38 16 16 39 39 17 17 40 40 2 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 15 15 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 13 36 37 16 17 15 18 10 21 22 10 21 22 11 23 24 11 23 24 12 25 26 12 25 26 7 27 28 7 27 28 3 14 3 14 6 27 28 6 27 28 6 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 36 37 2 36 37 4 18 4 18 19 38 19 38 20 39 20 39 20 40 20 40 1 19 1 19 1 18 1 18 -96.7894 27.6559 145.4164 108.1609 -78.8995 -8.5617 172.3822 -109.334 130.1333 10.3911 124.8085 4.2759 -115.4664 66.0568 -174.7558 -57.6183 -168.1283 -48.941 68.1965 -160.2668 76.4874 -41.4487 73.6855 -49.5603 -167.4965 -81.0091 156.3625 39.8431 93.1113 -29.5171 -146.0365 -1.0114 179.1009 -174.8282 5.2842 169.2486 -69.1038 48.5718 -68.6916 52.9561 170.6316 47.6352 169.2829 -73.0416 -63.159 56.6078 176.5867 178.619 -61.6142 58.3648 61.9114 -178.3218 -58.3428 -69.3329 49.8496 169.9185 55.4982 174.6807 -65.2504 172.2188 -68.5987 51.4702 3.8237 -120.3717 115.7084 -176.2922 59.5124 -64.4075 -6.7023 172.3345 -179.603 -0.5662 -172.6331 6.3965 0.056 179.0856 179.7122 -0.3817 0.6157 -179.4782 0.3813 179.8264 -178.6389 0.8062 179.6729 -0.1821 -0.2305 179.9146 179.8209 -0.324 0.3752 -179.7698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 246 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 11263 LenP2D= 35051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.83D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00219 0.00257 0.00319 0.00411 0.00457 0.00573 0.00780 0.01016 0.01139 0.01455 0.01721 0.01822 0.02020 0.02074 0.02094 0.02112 0.02118 0.02128 0.02154 0.02173 0.02275 0.03275 0.04061 0.04113 0.04337 0.04690 0.05326 0.05407 0.05436 0.05475 0.05501 0.05634 0.05646 0.05736 0.06951 0.07866 0.08915 0.09317 0.09357 0.09444 0.11172 0.11454 0.12545 0.12803 0.12908 0.13171 0.15452 0.15573 0.15922 0.15958 0.15997 0.16000 0.16003 0.16013 0.16040 0.16097 0.16218 0.18882 0.20000 0.20478 0.21508 0.21799 0.22097 0.22371 0.22851 0.23161 0.24656 0.24714 0.24968 0.25034 0.26455 0.26581 0.27670 0.28463 0.28995 0.29678 0.29927 0.30443 0.31815 0.32072 0.32246 0.32299 0.32386 0.32477 0.32594 0.32700 0.32781 0.32961 0.33288 0.33477 0.33550 0.33772 0.33936 0.34081 0.34276 0.34405 0.34640 0.34906 0.34939 0.35078 0.36290 0.38146 0.40463 0.40560 0.41768 0.44236 0.44954 0.45513 0.45879 0.46077 0.47019 0.48834 0.49665 0.63638 0.86169 2.29706 RFO step: Lambda=-5.32964227D-08. 1 2 0.00066158 0.00000034 0.00000021 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 3.45603 2.78163 2.69984 2.42021 2.59648 1.94728 2.79646 2.81064 2.80988 2.79743 2.57930 1.93096 2.93776 2.09587 2.09523 2.91161 2.08747 2.11715 2.91289 2.11695 2.09113 2.08571 2.08124 2.08827 2.08783 2.08943 2.08718 2.08651 2.08988 2.89867 2.09295 2.09173 2.70392 2.66169 2.68562 2.66958 2.06892 2.64995 2.06462 2.66456 2.06439 2.04185 2.02407 1.98424 1.99828 1.98991 2.12839 2.07873 2.07320 1.92686 1.93243 1.94346 1.90749 1.88857 1.86329 1.97825 1.87936 1.93589 1.89609 1.90767 1.86238 1.97785 1.94894 1.87403 1.90890 1.88923 1.85986 1.96514 1.90110 1.88775 1.92086 1.89590 1.89147 1.96039 1.92577 1.91816 1.89117 1.87554 1.89082 1.95804 1.92223 1.92280 1.88571 1.87477 1.89860 2.13118 2.10601 2.04578 1.89723 1.93613 1.88322 1.90264 1.94422 1.90071 2.10630 2.06356 2.11046 2.17393 2.04729 2.06196 2.11051 2.06753 2.10499 2.08733 2.06641 2.12936 2.05160 2.11705 2.11453 2.06776 2.07103 2.14438 -2.05546 0.03633 2.11698 1.32604 -1.89612 -0.03786 3.10805 -1.90048 2.26794 0.19777 2.05287 -0.06190 -2.13207 1.11562 -3.06980 -1.03800 -2.83377 -0.73601 1.29579 -2.71386 1.40421 -0.62853 1.24214 -0.92298 -2.95572 -1.44510 2.70233 0.64998 1.61409 -0.52165 -2.57401 0.00125 -3.11791 -3.05820 0.10582 3.07360 -1.08500 0.98323 -1.08004 1.04454 3.11277 0.94271 3.06729 -1.14767 -1.08077 1.03133 3.11539 3.11418 -1.05690 1.02716 1.08826 -3.08282 -0.99876 -1.13543 0.96569 3.06008 1.05135 -3.13072 -1.03632 3.07115 -1.11092 0.98347 0.85266 -1.25985 2.92544 -2.31103 1.85965 -0.23825 -0.06124 3.07600 -3.12009 0.01715 -3.07067 0.05222 -0.00984 3.11305 3.12658 -0.00200 -0.01099 -3.13956 -0.00375 3.13443 -3.12623 0.01195 -3.13876 -0.00256 -0.01067 3.12553 -3.13695 0.01005 0.00805 -3.12814 0.00003 -0.00003 -0.00004 -0.00001 0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00007 0.00003 -0.00011 0.00002 0.00004 0.00002 0.00004 -0.00001 -0.00007 0.00005 0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00014 0.00003 0.00003 0.00009 -0.00001 0.00002 0.00001 -0.00004 0.00005 -0.00003 0.00006 -0.00003 -0.00002 -0.00005 0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 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0.00006 0.00005 0.00000 0.00009 0.00003 0.00011 0.00005 0.00005 0.00001 0.00011 0.00007 -0.00003 -0.00001 0.00004 0.00006 -0.00006 -0.00008 -0.00002 -0.00004 0.00006 -0.00002 -0.00002 -0.00001 0.00005 0.00008 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00008 -0.00010 0.00001 -0.00019 -0.00001 -0.00003 0.00004 0.00006 -0.00014 0.00009 -0.00009 0.00009 -0.00001 0.00015 -0.00003 -0.00007 -0.00001 -0.00006 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00002 -0.00005 0.00009 0.00001 0.00005 0.00004 -0.00005 0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00009 0.00006 -0.00013 0.00004 0.00005 0.00006 0.00002 -0.00003 0.00005 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00011 -0.00009 -0.00008 -0.00041 -0.00038 0.00046 0.00038 0.00103 0.00119 0.00124 0.00141 0.00158 0.00162 -0.00039 -0.00033 -0.00037 -0.00068 -0.00062 -0.00066 0.00017 0.00020 0.00017 0.00051 0.00054 0.00051 -0.00037 -0.00028 -0.00029 -0.00040 -0.00031 -0.00032 -0.00012 -0.00015 -0.00009 -0.00012 -0.00028 -0.00033 -0.00030 -0.00048 -0.00053 -0.00050 -0.00049 -0.00054 -0.00051 -0.00029 -0.00019 -0.00024 -0.00034 -0.00023 -0.00029 -0.00032 -0.00021 -0.00027 0.00018 0.00016 0.00017 0.00015 0.00014 0.00014 0.00016 0.00015 0.00015 0.00024 0.00023 0.00023 0.00027 0.00026 0.00026 -0.00001 0.00007 -0.00004 0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00006 -0.00005 -0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00013 -0.00005 -0.00005 0.00000 0.00005 0.00007 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00003 0.00005 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00000 -0.00006 -0.00007 0.00004 -0.00010 -0.00002 -0.00001 0.00004 0.00002 -0.00009 0.00007 -0.00003 0.00006 -0.00003 0.00009 -0.00002 -0.00004 -0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00004 -0.00003 -0.00005 0.00004 0.00001 0.00003 0.00003 -0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00004 -0.00014 0.00010 -0.00017 0.00001 0.00009 0.00007 0.00004 -0.00003 -0.00008 0.00008 0.00000 -0.00010 0.00006 0.00004 -0.00001 0.00005 -0.00004 -0.00008 0.00006 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00005 0.00008 -0.00015 -0.00017 -0.00015 0.00051 0.00048 -0.00013 -0.00018 0.00073 0.00082 0.00087 0.00092 0.00100 0.00105 -0.00016 -0.00013 -0.00015 -0.00027 -0.00024 -0.00026 0.00078 0.00075 0.00075 0.00095 0.00093 0.00092 -0.00042 -0.00038 -0.00040 -0.00028 -0.00024 -0.00026 -0.00001 -0.00007 -0.00014 -0.00020 -0.00027 -0.00026 -0.00025 -0.00039 -0.00038 -0.00037 -0.00041 -0.00039 -0.00038 -0.00012 -0.00006 -0.00009 -0.00015 -0.00009 -0.00011 -0.00013 -0.00007 -0.00010 0.00035 0.00031 0.00034 0.00038 0.00034 0.00037 0.00036 0.00033 0.00035 -0.00032 -0.00026 -0.00030 -0.00026 -0.00020 -0.00024 -0.00017 -0.00012 -0.00015 -0.00010 0.00008 0.00003 0.00005 0.00000 0.00012 0.00009 0.00007 0.00004 0.00002 0.00001 0.00007 0.00007 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00004 -0.00003 -0.00004 3.45616 2.78158 2.69979 2.42020 2.59653 1.94735 2.79641 2.81064 2.80988 2.79742 2.57930 1.93096 2.93781 2.09584 2.09528 2.91160 2.08747 2.11714 2.91291 2.11693 2.09114 2.08571 2.08122 2.08826 2.08783 2.08943 2.08718 2.08651 2.08988 2.89863 2.09294 2.09175 2.70394 2.66169 2.68564 2.66963 2.06892 2.64997 2.06460 2.66452 2.06437 2.04185 2.02400 1.98417 1.99832 1.98981 2.12836 2.07872 2.07324 1.92688 1.93234 1.94352 1.90746 1.88864 1.86326 1.97834 1.87934 1.93586 1.89609 1.90763 1.86239 1.97783 1.94896 1.87404 1.90891 1.88921 1.85985 1.96513 1.90115 1.88772 1.92081 1.89594 1.89148 1.96042 1.92580 1.91814 1.89118 1.87551 1.89080 1.95802 1.92225 1.92283 1.88568 1.87477 1.89860 2.13122 2.10587 2.04587 1.89706 1.93614 1.88331 1.90271 1.94426 1.90069 2.10622 2.06364 2.11046 2.17383 2.04735 2.06200 2.11050 2.06758 2.10495 2.08725 2.06648 2.12938 2.05157 2.11706 2.11455 2.06773 2.07098 2.14446 -2.05561 0.03616 2.11684 1.32654 -1.89564 -0.03799 3.10786 -1.89975 2.26875 0.19863 2.05379 -0.06089 -2.13102 1.11546 -3.06993 -1.03814 -2.83405 -0.73625 1.29553 -2.71309 1.40496 -0.62778 1.24309 -0.92205 -2.95480 -1.44552 2.70196 0.64959 1.61381 -0.52190 -2.57426 0.00123 -3.11798 -3.05835 0.10562 3.07333 -1.08526 0.98298 -1.08044 1.04416 3.11240 0.94230 3.06689 -1.14805 -1.08089 1.03127 3.11530 3.11403 -1.05699 1.02704 1.08813 -3.08289 -0.99886 -1.13508 0.96600 3.06042 1.05173 -3.13037 -1.03596 3.07150 -1.11060 0.98382 0.85234 -1.26011 2.92514 -2.31129 1.85945 -0.23849 -0.06141 3.07589 -3.12024 0.01705 -3.07058 0.05225 -0.00978 3.11305 3.12669 -0.00191 -0.01092 -3.13952 -0.00374 3.13444 -3.12617 0.01202 -3.13877 -0.00256 -0.01064 3.12556 -3.13698 0.01001 0.00802 -3.12818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000016 0.002764 0.000662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.316028e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 14 15 13 16 41 7 8 9 10 13 35 10 21 22 11 23 24 12 25 26 27 28 29 30 31 32 33 34 14 36 37 16 17 18 19 38 20 39 20 40 1.8289 1.472 1.4287 1.2807 1.374 1.0305 1.4798 1.4873 1.4869 1.4803 1.3649 1.0218 1.5546 1.1091 1.1088 1.5408 1.1046 1.1203 1.5414 1.1202 1.1066 1.1037 1.1013 1.1051 1.1048 1.1057 1.1045 1.1041 1.1059 1.5339 1.1075 1.1069 1.4309 1.4085 1.4212 1.4127 1.0948 1.4023 1.0926 1.41 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 16 7 7 8 10 10 13 5 5 5 10 10 21 5 5 5 11 11 23 5 5 5 12 12 25 6 6 6 7 7 27 8 8 8 29 29 30 9 9 9 32 32 33 3 3 6 2 2 2 13 13 36 2 2 16 4 4 15 15 15 19 16 16 20 17 17 20 1 1 18 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 15 41 8 9 9 13 35 35 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 6 14 14 13 36 37 36 37 37 16 17 17 15 18 18 19 38 38 20 39 39 20 40 40 18 19 19 116.9894 115.9704 113.6888 114.4931 114.0136 121.9475 119.1025 118.7854 110.4012 110.7203 111.352 109.2912 108.2072 106.7585 113.3453 107.6795 110.9184 108.6382 109.3013 106.7066 113.3226 111.6661 107.3742 109.3718 108.2446 106.5623 112.5945 108.9252 108.1602 110.0569 108.6271 108.3735 112.3218 110.3384 109.9027 108.3562 107.4604 108.3361 112.1872 110.1357 110.1685 108.0433 107.4167 108.7818 122.1074 120.6657 117.2143 108.7033 110.9321 107.9006 109.013 111.3958 108.9028 120.682 118.2334 120.9203 124.5569 117.3013 118.1414 120.9234 118.4605 120.6073 119.5955 118.3967 122.0034 117.5478 121.2981 121.1538 118.474 118.6613 122.864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 15 15 15 14 14 41 41 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 13 35 35 35 10 10 35 35 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 6 6 6 2 2 17 17 2 2 16 16 4 4 15 15 15 15 38 38 16 16 39 39 17 17 40 2 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 14 15 15 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 13 36 37 16 17 15 18 10 21 22 10 21 22 11 23 24 11 23 24 12 25 26 12 25 26 7 27 28 7 27 28 3 14 3 14 6 27 28 6 27 28 6 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 36 37 2 36 37 4 18 4 18 19 38 19 38 20 39 20 39 20 40 20 40 1 19 1 19 1 18 1 -117.769 2.0817 121.2942 75.9763 -108.6395 -2.1692 178.078 -108.8894 129.9431 11.3311 117.621 -3.5466 -122.1586 63.9204 -175.8865 -59.473 -162.3631 -42.17 74.2435 -155.4929 80.4551 -36.0124 71.1691 -52.8828 -169.3503 -82.7984 154.8322 37.2412 92.4808 -29.8886 -147.4796 0.0714 -178.6432 -175.2222 6.0632 176.1045 -62.1659 56.3348 -61.8819 59.8477 178.3484 54.0131 175.7427 -65.7565 -61.9238 59.0908 178.4985 178.4294 -60.5559 58.8518 62.3529 -176.6325 -57.2248 -65.0555 55.3298 175.3297 60.2379 -179.3768 -59.3769 175.9636 -63.6511 56.3488 48.8535 -72.184 167.6153 -132.4123 106.5502 -13.6505 -3.5089 176.242 -178.7682 0.9827 -175.9362 2.9917 -0.5636 178.3644 179.1396 -0.1146 -0.6295 -179.8837 -0.215 179.5896 -179.12 0.6846 -179.8375 -0.1467 -0.6111 179.0796 -179.7338 0.5759 0.4612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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9.492657 3.758268 3.217901 5.391409 4.403460 1.021821 3.097853 5.457714 5.167344 2.169547 5.498939 6.356276 2.061614 2.603608 5.020975 5.677653 5.952715 7.042441 7.269629 7.702055 3.019132 3.425398 6.386219 5.763211 5.735122 4.650375 2.392578 2.975400 4.825667 5.580545 6.514185 7.076208 6.169430 7.001196 0.000000 6.441236 2.135000 2.845365 3.210945 6.699541 3.104657 5.419382 7.223527 7.849544 4.423933 6.621453 9.014112 2.164821 1.107543 2.527672 3.038531 3.432608 4.172878 4.480797 4.743801 5.720266 5.158827 8.253805 7.423516 8.344730 7.603077 5.027596 4.482420 5.620886 6.725147 7.360474 9.504659 8.787934 9.836235 3.251408 0.000000 7.581403 2.096075 3.347601 4.435339 6.244136 2.582176 4.816608 7.008444 7.143977 4.059920 6.792750 8.439338 2.194744 1.106897 3.190262 4.190276 3.844292 5.426506 5.171965 5.800566 4.771504 4.667444 8.050672 7.102698 7.539490 6.720452 4.557392 4.552672 5.865304 7.015686 7.642007 9.061847 8.326889 9.117925 2.262642 1.801718 0.000000 4.977240 2.623524 5.431121 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14.432226 8.073889 5.351366 5.891549 2.537656 4.364817 0.000000 6.087217 2.563928 1.590666 1.030458 5.922088 3.729961 4.909488 5.849392 7.296461 4.420974 4.940046 8.422238 2.426888 2.737621 2.649168 2.046884 4.046065 3.305682 4.815949 4.481311 5.563053 4.205681 6.873810 5.877901 7.625627 7.451691 5.410188 4.068563 3.846593 5.292602 5.347083 8.597307 8.365695 9.383326 4.485543 2.826329 3.827200 4.751297 3.608541 5.897126 0.000000 0.9487946 0.0865296 0.0817432 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 11014 LenP2D= 34155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.30D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1339.66356504327 -1339.68413909635 -0.020574053086 -1339.93782613235 -0.253687035995 -1339.86052444128 0.077301691067 -1340.06167909983 -0.201154658548 -1340.07051586769 -0.008836767860 -1340.07150222389 -0.000986356202 -1340.07164367649 -0.000141452596 -1340.07165137708 -0.000007700596 -1340.07180417645 -0.000152799364 -1340.07180368914 0.000000487307 -1340.07180468376 -0.000000994617 -1340.07180483555 -0.000000151788 -1340.07180489155 -0.000000056004 -1340.07180489517 -0.000000003623 -1340.07180489553 -0.000000000357 -1340.07180489553 -0.000000000004 -1340.07180489553 0.000000000000 -1340.07180490 18 1.335271091004e+03 -6.452545617208e+03 2.124450934582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94075377e+00 -2.59691200e+00 3.13604747e-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 17 8 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 1 1 1 1 1 1 0.036380061 0.017779392 -0.022665580 -0.002505365 0.001146000 0.008886677 -0.004521635 0.063558883 0.002515730 -0.036532128 0.004241325 0.015752124 -0.009759369 -0.004828240 0.020423154 0.000825364 0.010682339 -0.003383681 0.002233311 0.006335521 -0.008841733 -0.004511961 -0.001488997 -0.011991536 0.004632560 -0.001411185 -0.009315480 0.008185552 0.002605491 -0.000944212 0.006083104 0.001185939 0.001277478 -0.002918285 -0.000126379 -0.002508189 -0.009488085 -0.071771618 -0.008823753 -0.002190177 -0.004785422 0.016319758 0.007969214 0.009123324 -0.001426494 0.013933932 -0.003090256 -0.003145364 -0.001422862 -0.002722127 0.000748519 -0.003293008 -0.000748770 0.000969461 0.007299306 -0.006634755 -0.001396308 -0.016607042 -0.009924800 0.011097193 -0.002572384 0.000416747 -0.002003675 -0.000730363 0.000357812 -0.003194206 0.004789048 -0.002347167 0.002333081 -0.000229431 -0.002116957 0.004289609 -0.000303258 0.001116012 0.004048050 0.000928953 0.004190966 -0.000306465 0.000652061 0.001465232 0.003317982 -0.001402571 -0.008448180 0.008034609 0.000666223 -0.000141798 0.001771399 -0.002082901 -0.000579562 -0.005324307 -0.001290709 0.006910276 0.002110464 -0.002726981 0.004614175 0.001463996 0.003333973 -0.002103611 -0.002105760 -0.006879087 -0.003280093 0.001112157 0.006192896 -0.007442273 0.001936194 -0.000714947 -0.001486944 -0.002137596 -0.005816087 -0.004759675 -0.007002204 0.000492207 -0.003255331 0.002887991 -0.000612852 0.001372761 -0.000443353 0.003433479 -0.001273874 -0.000766532 0.011080243 0.007665817 -0.013569200 0.071771618 0.011677034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1340.09159466635 -1340.09161389341 -0.000019227062 -1340.09161355225 0.000000341168 -1340.09161399094 -0.000000438694 -1340.09161402229 -0.000000031355 -1340.09161402787 -0.000000005577 -1340.09161402820 -0.000000000332 -1340.09161402821 -0.000000000010 -1340.09161402824 -0.000000000029 -1340.09161403 9 1.334518886893e+03 -6.374917952624e+03 2.086000473041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.690286 -18.795935 -18.774213 -18.760336 -14.066287 -13.993156 -10.035343 -9.986334 -9.968550 -9.958856 -9.958091 -9.949330 -9.932897 -9.927687 -9.920412 -9.912999 -9.907491 -9.904388 -9.888470 -9.878739 -9.169324 -6.995047 -6.981379 -6.981060 -0.991100 -0.964898 -0.941867 -0.880751 -0.840200 -0.796704 -0.749700 -0.719300 -0.691670 -0.685236 -0.677002 -0.652995 -0.633785 -0.589827 -0.568496 -0.562544 -0.556579 -0.549518 -0.513472 -0.498760 -0.490543 -0.465399 -0.459784 -0.443038 -0.435353 -0.432733 -0.417581 -0.410775 -0.406715 -0.398463 -0.390355 -0.385620 -0.383054 -0.376042 -0.360754 -0.353641 -0.342780 -0.341725 -0.339561 -0.336769 -0.324149 -0.313514 -0.311967 -0.309005 -0.305572 -0.302295 -0.293868 -0.291273 -0.263184 -0.257963 -0.254740 -0.245875 -0.239389 -0.211441 -0.186043 -0.166409 -0.067312 -0.038202 -0.025671 -0.004660 0.020903 0.037825 0.067666 0.080057 0.084186 0.089226 0.094976 0.100627 0.103304 0.107172 0.110389 0.123829 0.128112 0.131799 0.134054 0.136619 0.142658 0.148553 0.152078 0.153931 0.163376 0.167022 0.171829 0.173151 0.179439 0.183625 0.188257 0.190649 0.200968 0.203179 0.212148 0.216177 0.221134 0.227602 0.236818 0.243065 0.248758 0.258583 0.267578 0.269853 0.280115 0.286740 0.293059 0.298024 0.302299 0.309664 0.314742 0.318388 0.331060 0.334245 0.338705 0.347674 0.361492 0.364807 0.365618 0.374673 0.375598 0.379759 0.381156 0.393585 0.398847 0.407267 0.410597 0.414738 0.421245 0.424657 0.431959 0.441973 0.447158 0.455208 0.462591 0.472875 0.477385 0.481020 0.498235 0.521268 0.525741 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22403 0.97447 1.01063 1.08612 0.93011 1.78676 1.79842 1.80244 0.22859 0.22785 0.22781 0.71936 0.86604 0.91425 0.66265 0.89109 0.97845 1.13234 0.85941 0.94012 0.92378 1.08884 1.22459 1.11095 0.29325 0.37652 0.34660 1.13245 0.85929 0.96005 0.88258 1.28720 1.02918 1.08308 0.46962 0.20208 0.41621 1.13224 0.85951 0.94035 0.89607 1.02683 1.21148 1.23465 0.20061 0.45217 0.48195 1.15934 0.83100 0.82388 0.74297 0.88897 0.90949 1.22398 0.04277 0.04225 0.42810 1.15918 0.83112 0.82921 0.70385 0.97759 0.98743 1.14063 0.12054 0.13731 0.45736 1.17435 0.81423 0.73471 0.62787 0.83055 0.92246 0.87622 0.07339 0.17922 0.12665 1.17436 0.81426 0.73435 0.61619 0.93005 0.77652 0.91363 0.15055 0.04778 0.16987 1.17437 0.81426 0.73569 0.61197 0.82531 0.89526 0.89531 0.04823 0.16015 0.16514 1.17438 0.81413 0.73971 0.63498 0.76134 0.94452 0.91507 0.05703 0.22807 0.13465 1.17424 0.81433 0.72459 0.69505 0.90716 0.90595 0.89777 0.19074 0.19738 0.18899 1.17426 0.81435 0.72686 0.67631 0.88058 0.91873 0.90581 0.15253 0.22789 0.19530 1.17455 0.81415 0.79671 0.20970 0.89552 0.84894 0.73557 0.04326 -0.00091 0.14732 1.17438 0.81409 0.74086 0.67764 0.88185 0.89185 0.83030 0.12084 0.16315 0.14334 1.17437 0.81404 0.75988 0.33910 0.78666 0.87336 0.89084 -0.01631 0.03206 0.16931 1.17444 0.81399 0.77347 0.31231 0.84716 0.86917 0.81853 -0.02585 0.05739 0.15972 1.17439 0.81408 0.75391 0.53311 0.90169 0.89345 0.82066 0.01608 0.19276 0.22155 1.17431 0.81409 0.74777 0.53586 0.88214 0.91121 0.84536 -0.01776 0.20209 0.21198 1.17434 0.81417 0.74846 0.51535 0.92869 0.86665 0.83373 0.13844 0.03895 0.18516 1.17452 0.81399 0.75158 0.64200 0.79060 0.87501 0.86271 -0.04429 0.03428 0.16747 0.51596 0.28082 0.51343 0.23807 0.51862 0.27501 0.51208 0.29989 0.51224 0.30120 0.51803 0.28076 0.51346 0.25400 0.50973 0.21458 0.51007 0.23903 0.50938 0.27485 0.50917 0.27981 0.51236 0.27454 0.50868 0.26687 0.50933 0.28094 0.49467 0.19733 0.50609 0.24264 0.51387 0.26431 0.51128 0.24203 0.50684 0.21579 0.51164 0.23433 0.43632 0.17320 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 Cl O 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 H H H H H H -0.072906 -0.296398 -0.321737 -0.435860 -0.092758 -0.344221 -0.359640 -0.327554 -0.325695 -0.403880 -0.696202 -0.672617 0.335207 -0.438301 0.176677 0.199676 -0.321694 -0.307043 -0.243942 -0.067868 0.203221 0.248496 0.206374 0.188035 0.186560 0.201216 0.232536 0.275688 0.250902 0.215769 0.211017 0.213101 0.224450 0.209726 0.308001 0.251276 0.221818 0.246692 0.277370 0.254036 0.390474 0.00000 -2.41084041e+00 -2.60811646e+00 -4.06024478e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1277 -6.6292 -0.1032 9.0281 -134.4202 -117.4365 -130.6497 -6.3219 -2.8048 -0.0213 -6.9180 10.0656 -3.1476 -6.3219 -2.8048 -0.0213 -204.4336 -74.6517 -71.1574 -33.1721 -74.9995 6.3412 -1.1934 -16.5243 -23.0696 -11.2613 -15173.9616 -1341.1319 -525.0286 -1078.8013 -487.9117 -749.1072 25.0369 -439.1898 31.6495 -2654.2182 -2550.7604 -327.9909 -79.4887 -150.0578 -279.0806 0 -1340.091614 2.974E-9 1.234E-5 -5.1433859,7.4835458,-2.3401599,-4.7001455,-2.0852806,-0.0158436 C01 [X(C14H21Cl1N2O3)] -2.4108404 -2.6081165 -0.0406024 @ 0.000023467 0.000012692 -0.000000749 -0.000022716 0.000028855 -0.000019765 0.000045804 -0.000004779 0.000012559 -0.000016245 0.000005102 -0.000008065 -0.000001310 -0.000008615 0.000004705 0.000001957 -0.000014387 0.000006488 -0.000025194 0.000010347 -0.000006919 0.000010956 -0.000012226 0.000001997 0.000010658 0.000017661 0.000009950 0.000006167 -0.000000891 -0.000014696 -0.000006360 -0.000002526 0.000007426 -0.000002763 -0.000007655 0.000001462 -0.000003435 0.000029770 0.000008710 0.000016719 0.000002240 -0.000013941 -0.000011464 -0.000016170 0.000015082 0.000019414 -0.000002501 0.000006605 -0.000027035 -0.000008535 -0.000005667 0.000003082 0.000030560 -0.000015908 0.000033542 0.000023299 -0.000005877 -0.000030062 -0.000041088 0.000019562 -0.000003202 0.000002383 -0.000004794 0.000004339 0.000000109 0.000012626 0.000004066 0.000000836 -0.000000671 0.000000897 0.000000097 -0.000004574 -0.000001941 -0.000005560 -0.000004267 0.000002365 -0.000003010 0.000000745 -0.000002122 0.000000706 0.000000815 0.000001928 -0.000005978 0.000003209 -0.000001000 0.000003656 -0.000003501 0.000002971 0.000002129 0.000000142 0.000000835 -0.000000622 -0.000000598 0.000000088 -0.000005468 -0.000002836 -0.000002948 0.000000587 -0.000000909 -0.000001042 0.000001247 -0.000003125 -0.000008637 -0.000000133 -0.000003264 0.000002732 -0.000003224 0.000009893 -0.000000936 -0.000008138 -0.000004067 0.000007201 -0.000000065 0.000001243 0.000002788 -0.000005551 0.000005295 -0.000003430 0.000001139 -0.000002513 -0.000030135 -0.000016294 -0.000001807 279.6143999999998 AuxInfo=1/0/N:11,12,8,9,19,17,10,7,18,14,20,16,15,13,1,6,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,19.1/rA:41ClOO1ONNCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s3s6;s2s13;s2;s4s15;s15;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s14;s14;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000198861 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H21ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.6143999999998 0 1 AuxInfo=1/0/N:11,12,8,9,19,17,10,7,18,14,20,16,15,13,1,6,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,19.1/rA:41ClOO1ONNCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s3s6;s2s13;s2;s4s15;s15;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s14;s14;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22582.inp" -scrdir="/scratch/" chk=000198861-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 000198861 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 35 16 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 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 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 (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| 0.000140 0.000036 0.092227 0.027028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.067455e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1614.3069671876 250 576 250 80 80 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 41 41 41 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 0 279.6143999999998 AuxInfo=1/0/N:11,12,8,9,19,17,10,7,18,14,20,16,15,13,1,6,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,19.1/rA:41ClOO1ONNCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s3s6;s2s13;s2;s4s15;s15;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s14;s14;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.044062 0.000000 7.581875 2.864819 0.000000 5.166070 2.941736 2.611625 0.000000 11.953203 6.592813 4.451625 6.916395 0.000000 9.163447 3.552131 2.315474 4.694784 3.813081 0.000000 10.805339 5.213402 3.402301 5.933247 1.479821 2.525180 0.000000 11.837233 6.941015 4.604048 6.755385 1.487326 4.693497 2.484065 0.000000 13.256273 7.674477 5.807942 8.303467 1.486925 4.815241 2.495055 2.494610 0.000000 10.265323 4.812064 2.834106 5.432499 2.492094 1.480336 1.554597 3.481935 3.569629 0.000000 10.885370 6.527837 3.878837 5.756207 2.530270 4.569875 3.066141 1.540757 3.848928 3.501864 0.000000 14.473223 9.035529 6.932001 9.410374 2.530182 5.987926 3.825424 3.148216 1.541437 4.605237 4.376299 0.000000 7.844843 2.442875 1.280718 3.361131 4.573627 1.364905 3.289949 5.101675 5.755307 2.488503 4.670537 6.959864 0.000000 6.896150 1.471974 2.448882 3.344757 6.016860 2.476039 4.645398 6.580323 7.096649 3.871099 6.161243 8.361667 1.533909 0.000000 4.617782 1.428695 3.611181 2.483049 7.755929 4.754273 6.449962 7.947116 8.930265 5.971511 7.327578 10.245093 3.504142 2.473191 0.000000 4.116059 2.484909 3.480261 1.373999 7.846748 5.187158 6.702951 7.819660 9.154557 6.191207 6.959090 10.363220 3.829465 3.231641 1.430854 0.000000 4.100104 2.434951 4.986251 3.752699 9.006922 5.866416 7.644941 9.258444 10.104664 7.180420 8.706692 11.465942 4.725051 3.454732 1.408508 2.470306 0.000000 2.785055 3.763363 4.825521 2.387229 9.197815 6.574593 8.097376 9.080832 10.531082 7.568196 8.125336 11.712019 5.221601 4.535817 2.446478 1.421170 2.825337 0.000000 2.794021 3.740878 6.008329 4.242123 10.204354 7.126346 8.892529 10.344178 11.364340 8.398587 9.664364 12.695676 5.915464 4.706630 2.454510 2.869778 1.412681 2.469923 0.000000 1.828855 4.215440 5.899932 3.672035 10.249445 7.388250 9.050694 10.226380 11.517262 8.526229 9.368926 12.768195 6.078705 5.104256 2.788941 2.440210 2.413775 1.402294 1.410024 0.000000 11.217852 5.368978 4.103092 6.580148 2.140398 2.795368 1.109085 3.293203 2.509700 2.187709 4.113393 3.982040 3.711493 4.836908 6.714481 7.178367 7.781830 8.593556 9.102641 9.421846 0.000000 10.041763 4.617050 2.865752 5.197466 2.148018 2.717607 1.108750 2.513771 3.261072 2.173299 2.857504 4.609104 3.013162 4.330774 5.784763 5.972700 7.003248 7.343292 8.203105 8.311056 1.780038 0.000000 12.855979 8.041252 5.645054 7.754939 2.104824 5.660749 3.410682 1.104641 2.593889 4.344435 2.163803 2.692609 6.146881 7.642784 9.036038 8.864152 10.355946 10.098465 11.428258 11.274022 4.110340 3.587134 0.000000 11.676761 6.811702 4.773569 6.748547 2.158056 5.029699 2.765973 1.120348 2.894872 4.035228 2.184089 3.769544 5.298106 6.676595 7.814592 7.735386 9.073836 8.979063 10.152572 10.072882 3.377549 2.448623 1.785203 0.000000 13.462758 7.887586 6.229801 8.610661 2.166991 5.398379 2.958500 2.738901 1.120244 4.305974 4.244659 2.185522 6.221640 7.498637 9.151067 9.414390 10.281405 10.779512 11.541125 11.728266 2.788900 3.445423 2.814165 2.702225 0.000000 13.300692 7.516332 5.912101 8.479027 2.101936 4.508625 2.556786 3.413276 1.106579 3.411962 4.626643 2.160690 5.616829 6.835965 8.841540 9.213657 9.938413 10.620166 11.252614 11.520841 2.198071 3.497849 3.653191 3.788017 1.784994 0.000000 11.132054 5.653391 3.846101 6.399960 2.766457 2.114097 2.193592 4.000836 3.499539 1.103709 4.186612 4.327520 3.343128 4.560260 6.831388 7.114661 7.974935 8.477813 9.213362 9.394732 2.523536 3.091678 4.673753 4.683610 4.399052 3.115791 0.000000 10.027569 5.038776 2.554537 5.033336 2.697276 2.102531 2.173355 3.304096 4.004895 1.101343 2.878319 4.824170 2.643477 4.123061 6.012131 5.976269 7.313552 7.284930 8.419395 8.365729 3.087825 2.524075 4.124884 4.001213 4.782924 4.089247 1.788140 0.000000 9.817924 5.465269 2.822632 4.683967 2.845614 3.844438 2.808385 2.210982 4.290652 3.066834 1.105063 5.089055 3.716928 5.161665 6.227056 5.862698 7.609396 7.050856 8.559415 8.277367 3.870413 2.338852 3.103563 2.567580 4.662642 4.892787 3.960173 2.433164 0.000000 11.241117 6.971530 4.175920 6.094731 2.793833 4.671004 3.449174 2.185838 4.066623 3.490925 1.104833 4.319694 4.890414 6.400635 7.743933 7.333460 9.137419 8.477893 10.079886 9.748126 4.519592 3.520604 2.508199 3.105738 4.694903 4.767953 3.969881 2.679589 1.791872 0.000000 11.046977 7.136280 4.550582 6.037568 3.473727 5.561313 4.064847 2.180904 4.649746 4.580660 1.105679 5.046092 5.498664 6.929220 7.805388 7.292096 9.183544 8.347282 10.041630 9.632485 5.066531 3.696332 2.490877 2.498246 4.883378 5.533541 5.291491 3.921769 1.782389 1.792146 0.000000 14.655818 9.449509 7.196068 9.544077 2.867188 6.583991 4.308428 2.929190 2.209473 5.168498 4.114050 1.104490 7.409989 8.869440 10.586978 10.581036 11.854563 11.883978 13.028045 13.002517 4.632918 4.902901 2.132894 3.515620 2.553268 3.099616 5.052192 5.204577 4.992323 4.099422 4.567900 0.000000 14.427292 9.069911 6.846963 9.346840 2.762213 5.809933 3.982095 3.513923 2.183326 4.384419 4.442267 1.104134 6.837688 8.245712 10.245458 10.324752 11.484451 11.660392 12.697111 12.737202 4.254106 4.875760 3.121111 4.356824 3.104970 2.521058 3.927253 4.503182 5.136857 4.118221 5.197928 1.787305 0.000000 15.393975 9.813351 7.875203 10.384710 3.474881 6.756376 4.627923 4.145684 2.185080 5.446801 5.450971 1.105915 7.804083 9.141727 11.076558 11.282381 12.247526 12.651584 13.516245 13.662112 4.559637 5.437290 3.663592 4.616136 2.518080 2.474309 5.066442 5.789741 6.140897 5.425335 6.088958 1.781619 1.796788 0.000000 9.492657 3.758268 3.217901 5.391409 4.403460 1.021821 3.097853 5.457714 5.167344 2.169547 5.498940 6.356276 2.061614 2.603608 5.020974 5.677652 5.952714 7.042441 7.269628 7.702054 3.019132 3.425397 6.386219 5.763212 5.735123 4.650376 2.392578 2.975400 4.825667 5.580545 6.514185 7.076208 6.169430 7.001196 0.000000 6.441237 2.135000 2.845365 3.210945 6.699540 3.104657 5.419382 7.223526 7.849544 4.423933 6.621453 9.014112 2.164821 1.107543 2.527672 3.038531 3.432608 4.172879 4.480797 4.743801 5.720266 5.158827 8.253805 7.423516 8.344731 7.603077 5.027595 4.482419 5.620885 6.725147 7.360473 9.504659 8.787934 9.836235 3.251408 0.000000 7.581403 2.096075 3.347600 4.435339 6.244135 2.582176 4.816608 7.008443 7.143976 4.059920 6.792750 8.439338 2.194744 1.106897 3.190261 4.190276 3.844292 5.426507 5.171964 5.800566 4.771504 4.667444 8.050673 7.102699 7.539490 6.720452 4.557392 4.552672 5.865303 7.015685 7.642007 9.061847 8.326889 9.117925 2.262641 1.801718 0.000000 4.977239 2.623524 5.431121 4.634393 9.138686 5.915986 7.714173 9.522892 10.117117 7.297355 9.130894 11.526135 4.945858 3.567800 2.156916 3.449640 1.094823 3.919753 2.183859 3.417991 7.695426 7.141062 10.626584 9.310506 10.259741 9.850720 8.018152 7.587280 8.057209 9.580345 9.683179 11.992236 11.573622 12.232997 5.828096 3.715177 3.638753 0.000000 2.933439 4.643765 5.181249 2.584069 9.486244 7.126985 8.509005 9.232025 10.877400 7.975777 8.142371 11.973392 5.775554 5.304297 3.432535 2.165696 3.917803 1.092550 3.463886 2.187237 9.114007 7.739250 10.195221 9.163998 11.146467 11.056012 8.899127 7.552301 7.116042 8.453015 8.249513 12.060898 11.897316 12.958221 7.696984 4.882692 6.272397 5.012066 0.000000 2.929974 4.621863 7.044174 5.334042 11.170218 8.021218 9.824570 11.351416 12.283426 9.341407 10.718739 13.643406 6.867150 5.571375 3.449447 3.962106 2.189172 3.456864 1.092426 2.185250 9.962524 9.150854 12.442336 11.131474 12.434602 12.124855 10.120899 9.419103 9.614388 11.144578 11.104709 14.006444 13.656987 14.432226 8.073889 5.351366 5.891549 2.537656 4.364817 0.000000 6.087217 2.563928 1.590666 1.030459 5.922087 3.729961 4.909488 5.849391 7.296461 4.420974 4.940047 8.422238 2.426888 2.737621 2.649167 2.046884 4.046065 3.305682 4.815949 4.481311 5.563053 4.205681 6.873810 5.877901 7.625627 7.451692 5.410188 4.068563 3.846594 5.292602 5.347083 8.597308 8.365695 9.383326 4.485542 2.826328 3.827199 4.751297 3.608541 5.897126 0.000000 C14H21ClN2O3 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 0 279.6143999999998 AuxInfo=1/0/N:11,12,8,9,19,17,10,7,18,14,20,16,15,13,1,6,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,19.1/rA:41ClOO1ONNCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s3s6;s2s13;s2;s4s15;s15;s16;s17;s1s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s14;s14;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9487946 0.0865296 0.0817432 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= 13861 NPrTT= 69117 LenC2= 11014 LenP2D= 34155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.30D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1339.69541572996 -1339.66795682515 0.027458904807 -1339.93892122185 -0.270964396695 -1339.75798058119 0.180940640654 -1340.05876352837 -0.300782947178 -1340.08923803559 -0.030474507223 -1340.09111805651 -0.001880020915 -1340.09137607837 -0.000258021860 -1340.09140974820 -0.000033669838 -1340.09141617903 -0.000006430821 -1340.09167339820 -0.000257219171 -1340.09167355651 -0.000000158317 -1340.09167363817 -0.000000081654 -1340.09167386074 -0.000000222577 -1340.09167388616 -0.000000025415 -1340.09167388758 -0.000000001420 -1340.09167388775 -0.000000000167 -1340.09167388777 -0.000000000019 -1340.09167389 18 1.334518614127e+03 -6.374917344307e+03 2.086000089105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129660. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.00D+02 8.88D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.20D+02 2.88D+00. 123 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 5.45D-01 1.10D-01. 123 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 6.32D-04 3.96D-03. 74 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.12D-07 2.25D-05. 9 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.03D-11 2.57D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.03D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 577 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.087 -13.453 177.544 5.457 9.401 117.322 422.640 -21.669 345.698 15.502 30.596 195.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3103.200S Fri Nov 3 04:16:28 2017 -100.69029 -18.79594 -18.77421 -18.76034 -14.06630 -13.99318 -10.03535 -9.98633 -9.96855 -9.95886 -9.95809 -9.94934 -9.93291 -9.92769 -9.92041 -9.91300 -9.90749 -9.90439 -9.88847 -9.87874 -9.16933 -6.99505 -6.98138 -6.98107 -0.99110 -0.96490 -0.94187 -0.88076 -0.84021 -0.79671 -0.74970 -0.71930 -0.69167 -0.68524 -0.67700 -0.65300 -0.63379 -0.58983 -0.56850 -0.56255 -0.55658 -0.54952 -0.51348 -0.49876 -0.49055 -0.46540 -0.45979 -0.44304 -0.43536 -0.43274 -0.41758 -0.41078 -0.40672 -0.39846 -0.39035 -0.38562 -0.38305 -0.37604 -0.36076 -0.35364 -0.34278 -0.34173 -0.33956 -0.33677 -0.32415 -0.31351 -0.31197 -0.30901 -0.30557 -0.30230 -0.29387 -0.29128 -0.26318 -0.25796 -0.25474 -0.24588 -0.23939 -0.21144 -0.18604 -0.16642 -0.06731 -0.03820 -0.02567 -0.00466 0.02090 0.03783 0.06764 0.08005 0.08418 0.08922 0.09496 0.10061 0.10329 0.10716 0.11039 0.12381 0.12809 0.13178 0.13405 0.13661 0.14266 0.14853 0.15206 0.15392 0.16337 0.16701 0.17183 0.17315 0.17944 0.18361 0.18825 0.19063 0.20097 0.20317 0.21215 0.21617 0.22113 0.22760 0.23683 0.24304 0.24873 0.25857 0.26758 0.26984 0.28010 0.28674 0.29306 0.29803 0.30229 0.30966 0.31475 0.31835 0.33105 0.33421 0.33871 0.34769 0.36148 0.36480 0.36562 0.37466 0.37559 0.37975 0.38116 0.39361 0.39886 0.40726 0.41064 0.41474 0.42122 0.42466 0.43197 0.44197 0.44715 0.45519 0.46258 0.47285 0.47736 0.48104 0.49824 0.52126 0.52572 0.52911 0.54288 0.55633 0.60133 0.61530 0.61923 0.63327 0.64193 0.66296 0.67163 0.69896 0.70315 0.72298 0.73526 0.75261 0.77132 0.78034 0.79683 0.80311 0.81810 0.83271 0.85034 0.85707 0.87228 0.87841 0.88891 0.90369 0.92127 0.93196 0.94758 0.95585 0.96181 0.98651 0.99341 1.00807 1.01288 1.03128 1.04485 1.05205 1.06394 1.06959 1.08424 1.09135 1.09694 1.11005 1.11974 1.13846 1.15972 1.16973 1.17748 1.19062 1.20560 1.23854 1.26492 1.28871 1.32228 1.34362 1.34525 1.37509 1.42799 1.49179 1.51441 1.66518 1.73455 1.81621 5.88712 5.92038 5.92247 8.80540 22.25820 22.37636 22.48655 22.50837 22.52429 22.55407 22.56309 22.58156 22.62205 22.63074 22.64044 22.64964 22.68171 22.76883 31.45472 31.52956 41.52239 41.54593 41.58567 217.70508 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 Cl O 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 H H H H H H -0.072894 -0.296365 -0.321696 -0.435870 -0.092737 -0.344097 -0.359731 -0.327576 -0.325643 -0.404075 -0.696180 -0.672688 0.335007 -0.438232 0.176470 0.199646 -0.321480 -0.307046 -0.243887 -0.067916 0.203264 0.248518 0.206380 0.188029 0.186575 0.201211 0.232588 0.275742 0.250915 0.215769 0.211012 0.213114 0.224478 0.209732 0.308007 0.251283 0.221799 0.246670 0.277385 0.254040 0.390478 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 Cl O O O N N C C C C C C C C C C C C C C -0.072894 -0.296365 -0.321696 -0.045392 -0.092737 -0.036090 0.092052 0.066832 0.062143 0.104254 -0.018484 -0.025364 0.335007 0.034851 0.176470 0.199646 -0.074810 -0.029661 0.010154 -0.067916 0.00000 2.69620615e+00 -2.28288812e+00 3.67334241e-01 2.89087011e+02 -1.34529003e+01 1.77543555e+02 5.45720878e+00 9.40140176e+00 1.17322051e+02 -6.1305 -0.0008 0.0005 0.0008 4.2235 9.2090 14.9862 22.2061 25.8045 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 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 14.7552 22.1136 24.9961 33.8282 55.4890 59.7360 66.9888 99.5907 105.4612 115.1568 151.8460 175.2952 205.1448 205.8755 237.4834 248.8874 257.1035 269.4376 285.5368 296.7095 317.1273 323.7982 368.3992 389.2188 402.2995 430.9487 455.5728 472.5282 480.8173 505.7940 565.3467 577.5472 586.4585 615.1638 629.3688 695.1709 709.2451 730.1600 754.2310 770.5795 792.3489 796.1775 805.0700 855.2469 870.0937 888.2264 912.6885 921.1184 923.2187 946.6322 981.3122 989.8194 1026.7607 1059.6625 1061.2644 1070.3351 1075.0349 1082.7461 1090.3772 1096.0673 1124.3398 1158.5225 1180.1704 1206.8136 1211.8259 1224.6775 1246.6244 1251.6230 1267.0344 1288.8732 1289.4267 1314.1070 1320.4074 1326.1058 1351.2848 1358.4824 1365.3703 1383.6140 1385.1755 1388.5051 1395.2846 1443.4225 1445.4505 1448.3212 1465.1472 1466.0732 1472.0127 1474.9419 1477.0949 1484.2340 1491.0868 1499.5317 1511.4047 1569.4715 1592.2131 1616.4063 2830.3730 2849.7133 2857.9524 2956.1009 2978.0931 2981.3476 2986.0313 3010.2632 3020.2642 3037.9961 3040.0679 3046.2107 3078.5077 3079.8675 3086.2530 3092.3681 3112.0540 3153.3101 3182.8227 3185.3971 3547.3875 5.2439 4.7870 4.2789 3.0124 6.9456 2.2552 6.0097 2.8109 2.3982 5.2721 2.7132 4.6618 3.8805 6.2607 2.8562 1.4028 4.3927 3.1377 1.6999 2.2627 2.9722 5.2882 5.3411 3.1366 4.8391 3.5321 2.5209 5.1609 3.1922 2.9327 6.3961 4.0608 1.5230 2.8596 5.9566 3.8793 3.6333 3.4226 2.6430 1.5076 1.4546 1.1869 1.1975 1.4221 6.5962 3.2076 1.1006 1.4690 1.7709 7.1266 2.4617 2.3043 3.6499 2.9479 1.9483 2.1362 2.4187 2.6514 1.6882 2.0519 1.7142 1.8646 1.7771 1.3009 2.3482 1.4037 1.8338 2.0612 1.5303 1.2081 1.1793 1.3803 1.6605 1.2263 1.3694 1.3136 1.3356 1.2812 4.6861 1.2511 1.2297 1.2426 1.1474 1.6367 1.0602 1.0570 1.0660 3.1794 1.0794 1.0592 1.0614 1.0762 2.0325 6.2794 6.8004 6.6770 1.0806 1.0717 1.0710 1.0585 1.0565 1.0357 1.0358 1.0972 1.0935 1.0625 1.0871 1.1072 1.0989 1.0982 1.1008 1.1006 1.1053 1.0893 1.0941 1.0951 1.0780 0.0007 0.0014 0.0016 0.0020 0.0126 0.0047 0.0159 0.0164 0.0157 0.0412 0.0369 0.0844 0.0962 0.1563 0.0949 0.0512 0.1711 0.1342 0.0817 0.1174 0.1761 0.3267 0.4271 0.2800 0.4614 0.3865 0.3083 0.6789 0.4348 0.4420 1.2045 0.7981 0.3086 0.6376 1.3901 1.1046 1.0768 1.0751 0.8858 0.5274 0.5381 0.4433 0.4573 0.6128 2.9422 1.4910 0.5402 0.7344 0.8893 3.7626 1.3967 1.3302 2.2671 1.9503 1.2928 1.4419 1.6469 1.8314 1.1826 1.4524 1.2768 1.4745 1.4583 1.1163 2.0317 1.2404 1.6790 1.9024 1.4474 1.1824 1.1552 1.4043 1.7057 1.2706 1.4732 1.4283 1.4670 1.4451 5.2975 1.4211 1.4105 1.5254 1.4124 2.0227 1.3409 1.3386 1.3609 4.0752 1.3876 1.3748 1.3904 1.4258 2.7355 9.1133 10.1574 10.2785 5.1002 5.1279 5.1541 5.4500 5.5205 5.4238 5.4413 5.8581 5.8768 5.7779 5.9196 6.0534 6.1363 6.1374 6.1778 6.2009 6.3071 6.3816 6.5303 6.5470 7.9929 0.1771 1.5449 0.3529 0.0360 1.3849 0.5725 3.5921 2.1130 0.4154 6.4198 6.1692 2.2492 0.9169 0.2431 2.8383 0.2740 4.3927 1.7394 3.1829 1.6256 6.7023 8.2737 16.9146 21.4501 5.5870 4.2036 4.9903 22.4685 12.5084 32.5562 4.5041 48.8402 63.5593 18.6245 5.2769 8.4764 2.7498 9.6766 2.5819 15.1895 30.0425 6.8383 6.9486 78.9919 85.5279 2.7311 136.8594 1.8157 6.0217 34.5559 6.7880 3.0517 16.4363 1.8067 15.0123 25.5657 11.7753 18.8186 37.5934 57.0300 20.6297 111.1317 62.3694 6.8550 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