Gaussian 09 GINC-KIMIK2023 CBGUSER 000043709 EM64L-G09RevD.01 10-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 341.66059999999976 0 1 AuxInfo=1/0/N:25,14,15,12,13,11,24,22,16,7,9,21,10,8,23,18,19,20,17,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:45ClOO1OO1NCC3CC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s8;s8;s10s12;s10s13;s11;s3s6;s17;s2s18;s4s5s16;s18;s19;s1s21;s22s23;s2;s7;s7;s9;s9;s11;s11;s12;s13;s14;s15;s16;s16;s6;s21;s22;s24;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28673.inp" -scrdir="/scratch/" chk=000043709.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043709 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 18 18 19 21 21 22 22 23 24 25 25 25 23 19 25 17 20 42 20 9 17 38 8 9 26 27 12 13 28 29 11 14 15 16 30 31 14 32 15 33 34 35 20 36 37 18 19 21 22 23 39 24 40 24 41 43 44 45 1.721 1.3628 1.4261 1.2427 1.3557 0.981 1.2244 1.4453 1.3988 1.0145 1.509 1.5267 1.0974 1.0982 1.3861 1.3861 1.0953 1.0952 1.4914 1.395 1.395 1.5333 1.0986 1.0986 1.395 1.0862 1.395 1.0862 1.0869 1.0867 1.5097 1.0959 1.0955 1.4563 1.3951 1.3949 1.3949 1.3949 1.087 1.3949 1.0867 1.3948 1.087 1.0931 1.0934 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 19 20 9 9 17 8 8 8 9 9 26 7 7 12 6 6 6 7 7 28 11 11 14 10 10 10 16 16 30 8 8 14 8 8 15 10 10 12 10 10 13 11 11 11 20 20 36 3 3 6 17 17 19 2 2 18 4 4 5 18 18 23 19 19 24 1 1 21 22 22 23 2 2 2 43 43 44 2 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 42 17 38 38 9 26 27 26 27 27 12 13 13 7 28 29 28 29 29 14 15 15 16 30 31 30 31 31 14 32 32 15 33 33 12 34 34 13 35 35 20 36 37 36 37 37 6 18 18 19 21 21 18 22 22 5 16 16 23 39 39 24 40 40 21 24 24 23 41 41 43 44 45 44 45 45 117.0049 111.9274 123.4852 116.3294 120.1743 112.9599 109.5879 109.156 109.4133 109.8241 105.6385 119.3529 119.373 121.2741 112.5697 106.6395 110.0138 109.374 110.4655 107.5847 120.0247 119.9895 119.9858 113.7324 109.4273 109.2457 109.6143 109.6916 104.7417 119.3643 121.1628 119.4727 119.359 121.2889 119.3521 120.0059 120.693 119.3009 120.011 120.7057 119.2831 111.6535 110.0329 110.0124 108.3842 107.9331 108.7468 122.6453 120.4224 116.9226 120.8444 119.1421 120.0134 120.89 119.1322 119.9778 123.2819 112.8913 123.8128 119.9935 121.567 118.4098 120.0095 120.4002 119.5903 120.0236 119.972 120.0044 120.0014 119.1901 120.8085 110.7095 108.2787 110.4849 108.5953 110.0419 108.666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 25 25 19 19 19 42 42 17 17 17 38 38 38 9 9 38 38 9 9 26 26 27 27 8 8 8 26 26 26 27 27 27 7 7 13 13 7 7 12 12 14 14 14 15 15 15 11 11 15 15 11 11 14 14 10 10 10 30 30 30 31 31 31 8 8 32 32 8 8 33 33 11 11 36 36 37 37 3 3 6 6 17 17 21 21 17 17 19 19 2 2 18 18 18 18 39 39 19 19 40 40 1 1 21 21 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 19 19 25 25 25 20 20 9 9 9 9 9 9 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 18 22 43 44 45 5 16 7 28 29 7 28 29 3 18 3 18 12 13 12 13 12 13 6 28 29 6 28 29 6 28 29 14 32 14 32 15 33 15 33 16 30 31 16 30 31 12 34 12 34 13 35 13 35 20 36 37 20 36 37 20 36 37 10 34 10 34 10 35 10 35 4 5 4 5 4 5 19 21 19 21 2 22 2 22 23 39 23 39 24 40 24 40 1 24 1 24 23 41 23 41 22 41 22 41 90.0091 -90.0162 -59.3485 -178.2889 62.8159 0.4931 179.178 -119.9914 120.0638 3.676 58.7955 -61.1493 -177.5371 -0.0135 -178.8878 -178.7558 2.3699 90.0162 -89.9907 -32.2534 147.7397 -147.4996 32.4934 61.1348 179.4856 -62.2814 -176.4979 -58.1471 60.086 -60.9753 57.3755 175.6086 179.9666 -0.1888 -0.0263 179.8183 -179.9776 -0.0294 0.0153 179.9636 -89.9899 32.9592 147.097 89.9955 -147.0553 -32.9175 -179.9859 0.1665 0.0286 -179.819 179.9748 -0.1838 -0.0397 179.8017 -178.5299 61.076 -58.7169 58.6234 -61.7706 178.4364 -55.8615 -176.2556 63.9515 0.0042 179.8539 -179.8431 0.0066 0.0179 -179.8258 -179.9314 0.225 -178.0645 0.6123 -56.7096 121.9672 60.9051 -120.4181 31.0634 -148.9116 -150.0358 29.9892 -0.0278 179.9978 179.947 -0.0274 179.9901 2.0025 0.0149 -177.9727 -179.9578 -0.0187 0.017 179.9562 179.9884 0.0079 -1.9609 178.0586 0.0058 179.9864 -179.9338 0.0467 -179.9988 0.021 -0.0183 -179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 270 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 45 45 45 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= 18915 NPrTT= 95850 LenC2= 15845 LenP2D= 48788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.61D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00231 0.00297 0.00507 0.00631 0.00712 0.01201 0.01364 0.01513 0.01622 0.01658 0.01864 0.02001 0.02123 0.02137 0.02152 0.02156 0.02158 0.02160 0.02162 0.02180 0.02182 0.02212 0.02247 0.02272 0.02279 0.02378 0.02562 0.02858 0.03576 0.03743 0.04045 0.04230 0.04444 0.04837 0.05208 0.05321 0.05501 0.05515 0.07378 0.09240 0.09478 0.09556 0.09661 0.10176 0.10877 0.12793 0.13029 0.13193 0.13306 0.14882 0.15815 0.15937 0.15990 0.15993 0.15996 0.16001 0.16010 0.16033 0.16077 0.16258 0.17287 0.20117 0.21594 0.21921 0.21995 0.22047 0.22389 0.22712 0.22955 0.23805 0.23946 0.24747 0.24797 0.24881 0.24963 0.25058 0.25188 0.25595 0.26779 0.27856 0.28968 0.29527 0.29743 0.31546 0.32213 0.33518 0.33827 0.33855 0.33950 0.33994 0.34128 0.34188 0.34231 0.34368 0.34480 0.34636 0.34826 0.35124 0.35168 0.35182 0.35203 0.35238 0.35265 0.35504 0.38595 0.38919 0.40085 0.40549 0.42297 0.42507 0.43250 0.44985 0.45305 0.45391 0.46065 0.46381 0.46471 0.46703 0.46834 0.47779 0.49650 0.51023 0.51580 0.53123 0.68143 0.73145 0.87234 0.93090 RFO step: Lambda=-3.58939187D-08. 1 2 3 0.00187852 0.00000360 0.00000000 0.00000189 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.45056 2.63075 2.78350 2.40374 2.65347 1.88203 2.36237 2.77655 2.62478 1.93124 2.87840 2.93344 2.09539 2.09357 2.68204 2.67760 2.09444 2.08510 2.87570 2.68300 2.67773 2.92546 2.08874 2.08802 2.66516 2.07253 2.67172 2.07370 2.07381 2.07356 2.86598 2.09186 2.09211 2.85476 2.70255 2.69593 2.69010 2.64565 2.06825 2.65225 2.06690 2.66539 2.06650 2.08084 2.07969 2.09139 2.13969 1.90749 2.14161 2.07338 2.06531 1.99609 1.92004 1.91492 1.86533 1.90791 1.85373 2.11125 2.11325 2.05842 1.97124 1.91790 1.85115 1.90429 1.93619 1.88063 2.11277 2.11260 2.05772 1.95051 1.93028 1.92892 1.89708 1.89812 1.85608 2.11111 2.08986 2.08219 2.11361 2.08413 2.08529 2.11431 2.08377 2.08497 2.11114 2.08474 2.08717 1.96654 1.93767 1.93583 1.88650 1.88610 1.84619 2.13490 2.14998 1.99713 2.18027 2.03156 2.06574 2.23707 1.96271 2.08323 2.12942 1.93379 2.21996 2.10890 2.08231 2.09051 2.12423 2.05028 2.10856 2.08233 2.08445 2.11626 2.06755 2.10649 2.10912 1.93240 1.81726 1.94137 1.94276 1.91161 1.91713 0.25777 -2.86349 -1.34876 2.84483 0.78104 0.00053 -3.13903 -2.08467 2.06776 0.03962 0.97402 -1.15673 3.09831 0.01584 -3.07521 -3.04322 0.14892 1.08816 -2.07886 -1.01098 2.10519 -3.04420 0.07196 1.08394 -3.06087 -0.99167 -3.06990 -0.93153 1.13767 -1.07066 1.06771 3.13691 3.10826 -0.02656 -0.00869 3.13968 -3.10943 0.01332 0.00749 3.13024 -1.49851 0.61756 2.66822 1.62767 -2.53944 -0.48878 3.13408 -0.02518 0.00743 3.13135 -3.13529 0.02457 -0.00863 -3.13196 -3.12117 1.04317 -1.00416 1.02682 -1.09202 -3.13936 -0.98698 -3.10582 1.13003 0.00126 -3.12266 3.13610 0.01219 0.00120 3.12451 -3.12154 0.00176 -3.12831 0.01545 -0.98064 2.16313 1.00981 -2.12962 0.83403 -2.19164 -2.35860 0.89891 0.17070 -2.99246 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0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00008 0.00003 -0.00001 0.00006 -0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00008 0.00005 -0.00002 0.00006 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00009 0.00007 -0.00001 0.00006 0.00002 -0.00005 -0.00004 0.00005 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00003 -0.00002 0.00015 -0.00011 0.00003 -0.00004 -0.00001 0.00004 -0.00011 0.00007 -0.00014 0.00008 0.00002 -0.00010 0.00007 0.00003 0.00001 0.00001 -0.00002 -0.00005 0.00004 0.00001 -0.00004 0.00008 -0.00004 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00009 0.00004 -0.00014 0.00002 -0.00001 0.00045 0.00045 -0.00107 -0.00097 -0.00102 0.00016 0.00008 -0.00077 -0.00084 -0.00081 -0.00117 -0.00123 -0.00121 -0.00015 -0.00009 0.00024 0.00030 -0.00010 -0.00009 -0.00016 -0.00015 -0.00017 -0.00015 -0.00012 -0.00005 -0.00006 -0.00007 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00009 0.00008 0.00008 0.00007 -0.00005 -0.00001 -0.00004 0.00000 0.00331 0.00332 0.00330 0.00336 0.00338 0.00335 0.00002 0.00001 -0.00003 -0.00004 0.00002 -0.00009 0.00007 -0.00004 -0.00027 -0.00040 -0.00042 -0.00028 -0.00041 -0.00043 -0.00024 -0.00037 -0.00039 -0.00005 -0.00003 -0.00003 -0.00002 -0.00004 0.00008 -0.00008 0.00004 0.00093 0.00085 0.00113 0.00104 0.00112 0.00103 -0.00064 -0.00027 -0.00070 -0.00032 0.00049 0.00049 0.00012 0.00012 -0.00040 -0.00038 -0.00004 -0.00002 -0.00010 -0.00004 -0.00010 -0.00004 -0.00003 -0.00005 -0.00005 -0.00007 0.00000 -0.00002 -0.00005 -0.00008 0.00005 0.00008 0.00007 0.00010 3.45061 2.63078 2.78339 2.40374 2.65344 1.88203 2.36238 2.77653 2.62475 1.93124 2.87842 2.93342 2.09539 2.09357 2.68206 2.67758 2.09445 2.08510 2.87569 2.68302 2.67771 2.92545 2.08876 2.08801 2.66514 2.07253 2.67174 2.07370 2.07382 2.07355 2.86598 2.09185 2.09213 2.85478 2.70258 2.69589 2.69003 2.64568 2.06824 2.65231 2.06689 2.66534 2.06650 2.08083 2.07971 2.09139 2.13967 1.90749 2.14164 2.07335 2.06529 1.99600 1.92008 1.91490 1.86539 1.90791 1.85372 2.11124 2.11326 2.05841 1.97115 1.91797 1.85113 1.90435 1.93621 1.88059 2.11273 2.11265 2.05771 1.95055 1.93027 1.92893 1.89708 1.89810 1.85605 2.11112 2.08986 2.08219 2.11361 2.08414 2.08528 2.11432 2.08379 2.08495 2.11115 2.08471 2.08719 1.96652 1.93782 1.93572 1.88653 1.88606 1.84618 2.13494 2.14987 1.99719 2.18013 2.03164 2.06577 2.23697 1.96278 2.08326 2.12943 1.93380 2.21995 2.10885 2.08235 2.09052 2.12419 2.05036 2.10852 2.08231 2.08444 2.11628 2.06756 2.10649 2.10911 1.93240 1.81735 1.94140 1.94262 1.91163 1.91712 0.25822 -2.86304 -1.34984 2.84387 0.78002 0.00069 -3.13895 -2.08544 2.06693 0.03881 0.97285 -1.15796 3.09710 0.01568 -3.07531 -3.04298 0.14922 1.08806 -2.07895 -1.01114 2.10504 -3.04437 0.07181 1.08382 -3.06092 -0.99173 -3.06997 -0.93153 1.13766 -1.07070 1.06774 3.13693 3.10835 -0.02648 -0.00861 3.13974 -3.10948 0.01331 0.00745 3.13024 -1.49521 0.62088 2.67152 1.63103 -2.53607 -0.48543 3.13411 -0.02517 0.00740 3.13131 -3.13527 0.02447 -0.00856 -3.13201 -3.12144 1.04277 -1.00458 1.02654 -1.09244 -3.13979 -0.98722 -3.10619 1.12964 0.00121 -3.12269 3.13607 0.01217 0.00116 3.12458 -3.12162 0.00180 -3.12738 0.01629 -0.97951 2.16417 1.01092 -2.12859 0.83339 -2.19191 -2.35929 0.89859 0.17119 -2.99196 -3.08878 0.03126 3.01396 -0.06933 -0.01930 -3.10259 3.10464 -0.02091 -0.01861 3.13902 -3.12945 -0.00639 -0.04643 3.07663 -0.00696 -3.14132 3.11806 -0.01630 -3.14054 -0.00620 0.01960 -3.12923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.009645 0.001879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.655945e-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 R42 R43 R44 R45 R46 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 18 18 19 21 21 22 22 23 24 25 25 25 23 19 25 17 20 42 20 9 17 38 8 9 26 27 12 13 28 29 11 14 15 16 30 31 14 32 15 33 34 35 20 36 37 18 19 21 22 23 39 24 40 24 41 43 44 45 1.826 1.3921 1.473 1.272 1.4042 0.9959 1.2501 1.4693 1.389 1.022 1.5232 1.5523 1.1088 1.1079 1.4193 1.4169 1.1083 1.1034 1.5218 1.4198 1.417 1.5481 1.1053 1.1049 1.4103 1.0967 1.4138 1.0974 1.0974 1.0973 1.5166 1.107 1.1071 1.5107 1.4301 1.4266 1.4235 1.4 1.0945 1.4035 1.0938 1.4105 1.0935 1.1011 1.1005 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 19 20 9 9 17 8 8 8 9 9 26 7 7 12 6 6 6 7 7 28 11 11 14 10 10 10 16 16 30 8 8 14 8 8 15 10 10 12 10 10 13 11 11 11 20 20 36 3 3 6 17 17 19 2 2 18 4 4 5 18 18 23 19 19 24 1 1 21 22 22 23 2 2 2 43 43 44 2 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 42 17 38 38 9 26 27 26 27 27 12 13 13 7 28 29 28 29 29 14 15 15 16 30 31 30 31 31 14 32 32 15 33 33 12 34 34 13 35 35 20 36 37 36 37 37 6 18 18 19 21 21 18 22 22 5 16 16 23 39 39 24 40 40 21 24 24 23 41 41 43 44 45 44 45 45 122.5949 109.291 122.7054 118.796 118.3336 114.3673 110.01 109.7169 106.8755 109.3151 106.2108 120.9658 121.0803 117.9386 112.9438 109.8874 106.0629 109.1078 110.9354 107.7523 121.0528 121.043 117.8985 111.756 110.5969 110.5189 108.6947 108.7542 106.3453 120.9579 119.7402 119.3008 121.101 119.4121 119.4782 121.1411 119.391 119.4602 120.9595 119.4465 119.5858 112.6743 111.0202 110.9149 108.0885 108.0658 105.7786 122.321 123.1847 114.427 124.9201 116.4001 118.3584 128.1748 112.4549 119.3604 122.007 110.7982 127.1946 120.831 119.3079 119.7772 121.7096 117.4721 120.8118 119.3085 119.4305 121.2526 118.4618 120.6932 120.8437 110.7185 104.1214 111.2322 111.3117 109.5272 109.8436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 25 25 19 19 19 42 42 17 17 17 38 38 38 9 9 38 38 9 9 26 26 27 27 8 8 8 26 26 26 27 27 27 7 7 13 13 7 7 12 12 14 14 14 15 15 15 11 11 15 15 11 11 14 14 10 10 10 30 30 30 31 31 31 8 8 32 32 8 8 33 33 11 11 36 36 37 37 3 3 6 6 17 17 21 21 17 17 19 19 2 2 18 18 18 18 39 39 19 19 40 40 1 1 21 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 19 19 25 25 25 20 20 9 9 9 9 9 9 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 18 22 43 44 45 5 16 7 28 29 7 28 29 3 18 3 18 12 13 12 13 12 13 6 28 29 6 28 29 6 28 29 14 32 14 32 15 33 15 33 16 30 31 16 30 31 12 34 12 34 13 35 13 35 20 36 37 20 36 37 20 36 37 10 34 10 34 10 35 10 35 4 5 4 5 4 5 19 21 19 21 2 22 2 22 23 39 23 39 24 40 24 40 1 24 1 24 23 41 23 41 22 41 22 14.7693 -164.0657 -77.2783 162.9968 44.7503 0.0304 -179.853 -119.4429 118.4742 2.27 55.8073 -66.2757 177.5201 0.9073 -176.1967 -174.3637 8.5322 62.3468 -119.1099 -57.9248 120.6186 -174.4201 4.1233 62.1053 -175.3751 -56.8187 -175.8925 -53.3729 65.1835 -61.3443 61.1753 179.7317 178.09 -1.5218 -0.498 179.8903 -178.1573 0.7634 0.4289 179.3496 -85.8585 35.3836 152.8779 93.2585 -145.4994 -28.0051 179.5696 -1.4426 0.4257 179.4134 -179.6386 1.4077 -0.4946 -179.4483 -178.8299 59.7693 -57.5344 58.8324 -62.5684 -179.8721 -56.5496 -177.9504 64.7459 0.0719 -178.9151 179.6854 0.6983 0.0687 179.021 -178.8513 0.101 -179.2391 0.8851 -56.1863 123.9379 57.8576 -122.0182 47.7866 -125.5719 -135.1376 51.5039 9.7802 -171.4551 -176.9804 1.7842 172.7103 -3.9506 -1.1032 -177.7641 177.8886 -1.1957 -1.0606 179.855 -179.3024 -0.3632 -2.657 176.2822 -0.3993 -179.9832 178.6548 -0.9291 -179.943 -0.3597 1.1191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66059999999976 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0.28750 0.82361 0.95625 0.79251 0.05080 0.00630 0.10547 1.17460 0.81398 0.81101 0.19699 0.88103 0.81401 0.76416 0.13606 0.10568 0.13174 1.17431 0.81393 0.74711 0.54227 0.87832 0.93759 0.82978 0.07328 0.16217 0.16558 1.17434 0.81401 0.75484 0.52569 0.86673 0.94712 0.82658 0.10631 0.17080 0.16966 1.17434 0.81395 0.74834 0.63771 0.81549 0.96475 0.82955 0.05340 0.04430 0.13560 1.17436 0.81405 0.75452 0.50220 0.87158 0.92600 0.83300 0.10156 0.04284 0.16253 1.17430 0.81429 0.74745 0.68485 0.75197 0.97760 0.93250 0.08036 0.18381 0.19260 0.51599 0.26203 0.51836 0.27277 0.52050 0.25196 0.50996 0.22477 0.51471 0.25136 0.51458 0.25124 0.52090 0.23985 0.52197 0.24248 0.52089 0.23783 0.52136 0.23500 0.51036 0.22558 0.51300 0.22806 0.50196 0.19977 0.51738 0.22916 0.51451 0.22393 0.51538 0.22787 0.47750 0.14169 0.51889 0.23393 0.51653 0.23914 0.52012 0.27502 0.2600 -0.4096 -2.3707 2.4198 -163.7243 -128.6223 -165.2986 9.8733 16.0917 -2.1449 -11.1759 23.9261 -12.7503 9.8733 16.0917 -2.1449 86.4168 16.8662 19.8099 43.2565 18.5192 87.3821 54.2083 -16.0183 23.7387 3.5840 -11491.7051 -3500.3549 -1220.8022 331.4414 113.3308 306.8284 -27.9074 -230.8605 41.6605 -2001.0751 -2079.4558 -870.8264 117.6173 13.7585 29.7574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66059999999976 AuxInfo=1/0/N:25,14,15,12,13,11,24,22,16,7,9,21,10,8,23,18,19,20,17,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:45ClOO1OO1NCC3CC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s8;s8;s10s12;s10s13;s11;s3s6;s17;s2s18;s4s5s16;s18;s19;s1s21;s22s23;s2;s7;s7;s9;s9;s11;s11;s12;s13;s14;s15;s16;s16;s6;s21;s22;s24;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029661 0.000000 6.235647 3.324967 0.000000 11.873299 6.082226 7.997102 0.000000 13.098151 7.541846 8.815779 2.322757 0.000000 5.494450 4.279424 2.331632 8.849225 9.351041 0.000000 7.811911 6.004189 3.986200 8.936582 8.794471 2.519267 0.000000 8.359229 5.396463 3.983476 7.493113 7.272403 3.095341 1.523182 0.000000 6.772856 5.413805 2.867556 9.300464 9.502145 1.469286 1.552311 2.584729 0.000000 10.018776 5.433829 5.387102 4.946357 4.409378 5.359761 4.397461 2.874671 5.251497 0.000000 11.094586 6.028002 6.527413 3.786247 2.901602 6.745980 5.919206 4.396407 6.731092 1.521753 0.000000 9.106758 5.367354 3.825476 6.895813 6.660917 3.788775 2.561062 1.419275 3.202781 2.464938 3.861724 0.000000 8.486521 5.417924 4.850814 6.956336 6.648850 3.783449 2.560487 1.416926 3.677413 2.463316 3.861409 2.430316 0.000000 9.894284 5.386023 4.592372 5.657583 5.287162 4.872968 3.860327 2.462267 4.528517 1.419785 2.561343 1.410345 2.808972 0.000000 9.327966 5.435973 5.477384 5.728017 5.268935 4.871489 3.863919 2.464977 4.879013 1.416995 2.558819 2.812542 1.413812 2.430301 0.000000 10.722062 5.210661 6.382796 2.405014 2.480963 6.928028 6.653852 5.169248 7.187169 2.541395 1.548086 4.608228 4.657323 3.360254 3.424548 0.000000 5.271823 3.164843 1.272006 8.232023 9.032619 1.388973 3.610007 3.767827 2.508668 5.440816 6.662084 4.058899 4.415697 4.902404 5.203419 6.556688 0.000000 4.133664 2.538570 2.450237 8.293468 9.374512 2.438608 4.813019 4.878852 3.833596 6.198245 7.263626 5.284217 5.180819 5.924029 5.833160 6.913031 1.510675 0.000000 4.650022 1.392131 3.159873 7.399418 8.754850 3.675355 5.808035 5.538308 5.012349 6.199296 7.009277 5.773554 5.627340 6.094432 5.956364 6.371059 2.607844 1.430130 0.000000 11.979871 6.331324 7.785326 1.404157 1.250114 8.426406 8.144557 6.645428 8.701137 3.896583 2.550850 6.043372 6.070577 4.722474 4.754160 1.516612 7.998928 8.260429 7.573514 0.000000 2.792294 3.785220 3.524398 9.615135 10.690583 2.935213 5.401481 5.780138 4.324837 7.409112 8.536177 6.383089 6.059792 7.161359 6.876254 8.243053 2.496781 1.426622 2.453306 9.589053 0.000000 4.103164 2.340595 4.484056 8.060043 9.609493 4.846460 7.070225 6.853409 6.258077 7.416822 8.113957 7.165461 6.809671 7.435778 7.093546 7.340694 3.882053 2.463351 1.423541 8.407095 2.806027 0.000000 1.825957 4.204956 4.735643 10.096418 11.363556 4.304896 6.724900 7.027458 5.713028 8.422088 9.429483 7.639638 7.145734 8.302772 7.851785 8.978184 3.798975 2.458159 2.824093 10.223566 1.400015 2.417869 0.000000 2.802588 3.661055 5.144751 9.408343 10.889751 5.118597 7.481867 7.518596 6.569091 8.449140 9.263767 8.002305 7.500679 8.445638 7.972374 8.598612 4.363755 2.863010 2.469133 9.708868 2.449166 1.403510 1.410463 0.000000 7.040495 1.472965 2.941079 5.312738 6.466845 3.948220 5.125076 4.274956 4.776010 4.056303 4.701987 4.048026 4.356088 3.936208 4.251963 4.038629 3.019267 3.086710 2.513347 5.309255 4.492139 3.722896 5.238239 4.948887 0.000000 8.707474 6.976818 4.676345 9.592800 9.263591 3.436323 1.108835 2.169209 2.153723 4.874309 6.367942 2.855154 3.283975 4.182517 4.490191 7.257724 4.490685 5.792550 6.819165 8.712024 6.344975 8.106055 7.696705 8.505765 6.022176 0.000000 7.566296 6.379541 4.701873 9.397181 9.226902 2.788327 1.107870 2.164736 2.185112 4.882613 6.377659 3.463718 2.635192 4.624544 4.045604 7.128171 4.057282 5.018681 6.045302 8.599483 5.399031 7.183150 6.635494 7.456678 5.639880 1.772791 0.000000 6.742900 6.298343 3.613691 10.407895 10.586362 2.120167 2.182761 3.519701 1.108329 6.292053 7.788407 4.183751 4.571832 5.553933 5.855242 8.288498 3.218250 4.416311 5.727227 9.802590 4.591321 6.867905 5.951318 6.981449 5.793492 2.429182 2.517854 0.000000 7.273382 5.313580 2.355755 9.054983 9.303297 2.067224 2.202535 2.837733 1.103390 5.191122 6.603960 2.930667 4.112098 4.225896 5.119343 7.001701 2.527787 4.019175 5.080573 8.489233 4.704686 6.403075 6.097851 6.848328 4.573629 2.532965 3.108059 1.786506 0.000000 11.955230 6.774739 6.991458 4.069994 2.836711 7.386031 6.390202 4.897456 7.207049 2.172758 1.105311 4.115761 4.589035 2.735529 3.404610 2.171451 7.286553 8.016654 7.799234 2.779057 9.322850 8.955603 10.274566 10.132061 5.389655 6.681503 6.957662 8.241242 6.953546 0.000000 11.548472 6.715090 7.385666 4.066713 2.796725 7.345308 6.390210 4.896467 7.350739 2.171486 1.104934 4.607101 4.094378 3.430443 2.700873 2.171947 7.380999 7.898347 7.638278 2.762045 9.098436 8.661987 9.938234 9.764031 5.480936 6.838360 6.690485 8.374997 7.354497 1.769180 0.000000 9.265746 5.729170 3.602482 7.577949 7.413137 3.885275 2.769896 2.182086 3.060313 3.450411 4.729853 1.096737 3.429292 2.169302 3.909176 5.396824 4.087820 5.470567 6.070402 6.788737 6.528902 7.490868 7.844180 8.284965 4.472907 2.800826 3.834070 3.922154 2.465823 4.815895 5.554878 0.000000 8.154242 5.825176 5.379605 7.684322 7.398511 3.880366 2.764259 2.176930 3.898533 3.450712 4.732654 3.428044 1.097354 3.906208 2.174848 5.478237 4.709473 5.300343 5.831152 6.838384 5.961598 6.884179 6.972570 7.410137 4.973562 3.534939 2.374962 4.630164 4.577197 5.529247 4.786271 4.341949 0.000000 10.601991 5.770814 4.944451 5.485065 5.101750 5.631545 4.731332 3.450081 5.241219 2.179316 2.765387 2.171588 3.906274 1.097413 3.427662 3.409996 5.488582 6.533374 6.610277 4.588046 7.831791 7.951825 8.962307 9.036984 4.304283 4.929348 5.590457 6.240016 4.739364 2.551494 3.764463 2.486837 5.003478 0.000000 9.640093 5.853229 6.351944 5.615797 5.070260 5.627685 4.735176 3.452554 5.774163 2.177305 2.763343 3.909723 2.175953 3.428367 1.097281 3.524131 5.961582 6.384357 6.380560 4.648138 7.359847 7.371393 8.202971 8.232348 4.810377 5.389793 4.719658 6.712275 6.111894 3.722965 2.489429 5.006378 2.495568 4.339840 0.000000 10.435882 4.703785 5.727913 2.618658 3.180026 6.614582 6.539064 5.118572 6.870904 2.809051 2.202571 4.353162 4.889962 3.156962 3.861386 1.106964 6.079865 6.494526 5.935663 2.137285 7.883872 6.964542 8.650549 8.266759 3.482359 7.128444 7.146286 7.976021 6.539512 2.540569 3.100815 4.970246 5.800863 2.985542 4.213347 0.000000 9.933950 4.583383 6.168221 2.631234 3.170574 6.534231 6.510135 5.089969 6.989084 2.790100 2.201338 4.794635 4.403564 3.754066 3.236970 1.107099 6.156723 6.311881 5.687728 2.137090 7.581842 6.550585 8.214305 7.779119 3.585596 7.249174 6.858104 8.082052 6.932387 3.100009 2.554258 5.663668 5.073037 4.054873 3.161749 1.765653 0.000000 5.014464 4.526608 3.226850 9.130987 9.624220 1.021966 2.827462 3.444007 2.156339 5.676006 7.045548 4.400660 3.805646 5.417443 4.949040 7.232229 2.078712 2.549014 3.766431 8.711645 2.715190 4.751168 3.965744 4.853158 4.359064 3.813605 2.685698 2.570255 2.993731 7.787311 7.516932 4.667707 3.619128 6.280931 5.546211 7.048260 6.713965 0.000000 2.909732 4.702057 3.696982 10.385572 11.301319 2.688271 5.064922 5.724292 3.893723 7.720012 8.967153 6.417924 6.141658 7.372462 7.135270 8.840195 2.665231 2.182139 3.445780 10.247733 1.094471 3.899548 2.163298 3.435085 5.200840 5.910629 5.006044 3.913006 4.374774 9.712147 9.524799 6.469607 5.977851 8.073222 7.681535 8.490003 8.239651 2.432461 0.000000 4.979019 2.480187 5.214490 7.618373 9.351031 5.776919 7.876376 7.492616 7.152695 7.670456 8.174612 7.702213 7.348658 7.787826 7.437783 7.224327 4.757244 3.439139 2.158546 8.131575 3.899424 1.093757 3.420115 2.176870 3.927710 8.917586 8.018815 7.835164 7.236073 9.014468 8.700833 8.076465 7.477143 8.230414 7.629610 6.855803 6.408640 5.710274 4.993051 0.000000 2.941390 4.515726 6.212363 10.021543 11.606608 6.186523 8.536380 8.567077 7.639225 9.400054 10.140581 9.065458 8.478430 9.461907 8.901286 9.396851 5.455939 3.956528 3.460089 10.420613 3.440571 2.175437 2.183303 1.093543 5.877397 9.566683 8.461163 8.014912 7.935027 11.031984 10.598546 9.368177 8.339706 10.045120 9.082907 9.093432 8.531990 5.866640 4.337218 2.521991 0.000000 12.783736 7.007812 8.974910 0.995929 2.398775 9.843548 9.884250 8.423230 10.281737 5.791884 4.514964 7.807249 7.854079 6.526909 6.579564 3.274108 9.224448 9.262966 8.330461 1.971681 10.574876 8.926634 11.014262 10.275069 6.291304 10.515756 10.336228 11.389628 10.027962 4.676257 4.665499 8.481445 8.566225 6.296282 6.395227 3.537275 3.545100 10.116241 11.361811 8.420774 10.840285 0.000000 7.307304 2.128315 2.242222 5.809347 6.853762 3.795734 4.924272 4.179484 4.411313 4.230144 4.973978 3.702405 4.602365 3.730859 4.625262 4.453789 2.765149 3.227725 2.954533 5.741643 4.644427 4.261214 5.543043 5.407034 1.101134 5.699186 5.616418 5.406585 3.975324 5.478896 5.882995 3.871061 5.332217 3.930526 5.365599 3.707608 4.248074 4.438153 5.218455 4.566275 6.383236 6.776748 0.000000 7.936411 2.042490 3.952853 4.248257 5.573160 4.987769 5.902956 4.847816 5.729777 3.918366 4.202330 4.474100 4.751720 4.002647 4.309433 3.249427 4.115475 4.121283 3.334046 4.370191 5.498984 4.325172 6.120752 5.649967 1.100522 6.757798 6.418479 6.782667 5.493484 4.875608 4.974019 4.982823 5.433162 4.228058 4.736109 2.666899 2.808596 5.360894 6.259341 4.266639 6.478408 5.216488 1.817828 0.000000 6.897931 2.138961 3.029878 5.577883 6.414686 3.350580 4.288823 3.402720 4.156091 3.443174 4.317056 3.460260 3.328958 3.479619 3.349262 3.946456 2.780972 2.988393 2.757725 5.345625 4.311673 4.004988 5.171325 5.070431 1.106714 5.248108 4.693227 5.198426 4.160297 5.116467 4.981592 4.070602 3.880519 4.108732 3.909910 3.637562 3.407020 3.631920 4.907421 4.365002 6.038975 6.569624 1.803326 1.806336 0.000000 0.2890939 0.0949607 0.0775270 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= 282 282 282 282 282 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 95850 LenC2= 15576 LenP2D= 47844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.69D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 280 280 280 280 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1549.71574697083 -1549.17531728568 0.540429685155 -1549.85981498123 -0.684497695554 -1550.10404442973 -0.244229448499 -1550.18127368536 -0.077229255624 -1550.22439422201 -0.043120536652 -1550.23036613788 -0.005971915869 -1550.23121651122 -0.000850373342 -1550.23134688458 -0.000130373362 -1550.23135207689 -0.000005192313 -1550.23118991825 0.000162158646 -1550.23119662668 -0.000006708435 -1550.23119313121 0.000003495473 -1550.23119777569 -0.000004644477 -1550.23119798581 -0.000000210120 -1550.23119799221 -0.000000006398 -1550.23119799276 -0.000000000553 -1550.23119799277 -0.000000000010 -1550.23119799279 -0.000000000021 -1550.23119799 19 1.545447244760e+03 -8.156606787703e+03 2.801539399143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02284461e-01 -1.61129407e-01 -9.32711538e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036788260 -0.006609491 -0.028126449 0.001894827 0.012790937 0.029493646 0.018381430 -0.010405987 0.033347435 -0.014980023 0.019598298 0.020488592 0.036411815 -0.002881831 -0.026608385 -0.001890133 0.014329087 0.002891465 0.006292690 -0.004172605 -0.006464051 -0.025383870 -0.024042560 0.002022729 -0.005698971 -0.007870229 0.004802100 0.009209600 0.009345590 0.000035235 0.012801760 0.001413090 -0.007547452 0.012494816 0.000492388 0.009749341 0.000307981 0.011985276 -0.010334111 0.001982829 -0.005570378 0.009254929 -0.007205494 0.004280029 -0.006487564 0.001021930 -0.000092462 -0.001515068 0.000576064 -0.021492765 -0.009477686 -0.007933382 -0.008318406 -0.014459155 -0.000990409 0.008119613 -0.003596776 -0.021127656 -0.020724392 0.005269431 -0.011543286 -0.000125153 -0.007740902 -0.003170116 0.008279119 -0.002792273 0.023970339 0.003309288 0.018301375 -0.004115579 0.012576407 -0.003197521 0.014227079 -0.000533769 -0.003356410 -0.000154816 -0.005409109 0.004298016 -0.004571054 -0.001105125 -0.005633751 -0.003732516 -0.010594798 0.003284483 0.000443809 0.005721588 0.004004184 0.004855715 0.000398087 0.002845238 0.001132470 0.004351478 -0.003649545 -0.001703669 -0.005661036 0.003951484 -0.005487276 -0.001920826 -0.003691577 0.006536285 0.000864339 0.002664001 0.002448804 0.005068346 -0.004921233 -0.004068720 0.000987596 0.006679683 -0.007425162 0.003177476 0.002258214 -0.001197549 0.002797346 -0.005301965 -0.001854876 -0.005035779 0.000747814 0.003179228 0.003717141 0.002575211 -0.003971739 0.003043699 -0.002877990 0.009798748 0.006319524 -0.002552596 0.003810396 -0.007896850 -0.005616544 0.000973395 0.000332917 0.005487462 0.002242548 0.007164893 -0.008503065 0.036788260 0.010664726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1550.26687970562 -1550.26693622281 -0.000056517195 -1550.26693645406 -0.000000231248 -1550.26693638462 0.000000069443 -1550.26693660130 -0.000000216685 -1550.26693660862 -0.000000007316 -1550.26693660902 -0.000000000399 -1550.26693660902 0.000000000001 -1550.26693660906 -0.000000000042 -1550.26693661 9 1.543676282931e+03 -8.050629437393e+03 2.749500896057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704080 -18.817070 -18.796997 -18.775736 -18.740777 -14.036829 -10.046312 -10.013065 -9.983898 -9.967845 -9.945845 -9.940101 -9.937111 -9.930633 -9.928805 -9.927920 -9.923790 -9.923341 -9.919246 -9.919120 -9.914327 -9.913382 -9.913059 -9.912752 -9.912148 -9.183078 -7.008856 -6.995023 -6.994849 -1.023559 -0.972626 -0.952762 -0.944036 -0.854542 -0.813379 -0.791502 -0.765609 -0.745793 -0.721923 -0.705470 -0.685695 -0.682701 -0.673120 -0.634113 -0.623398 -0.594598 -0.575517 -0.560281 -0.553432 -0.543822 -0.535454 -0.521583 -0.494089 -0.469650 -0.461177 -0.454528 -0.448389 -0.442807 -0.433680 -0.424191 -0.421068 -0.417893 -0.409420 -0.408495 -0.405702 -0.399529 -0.386583 -0.381990 -0.379590 -0.369792 -0.364916 -0.362159 -0.359287 -0.354670 -0.347522 -0.341000 -0.338288 -0.334919 -0.330304 -0.318055 -0.316113 -0.311196 -0.303826 -0.299936 -0.283626 -0.279381 -0.271031 -0.262873 -0.246104 -0.242568 -0.235436 -0.228477 -0.219965 -0.213988 -0.196620 -0.070046 -0.060007 -0.047615 -0.047198 -0.045169 -0.023765 -0.008407 0.032616 0.038703 0.052815 0.069720 0.073320 0.080869 0.083538 0.090520 0.093448 0.099899 0.103246 0.113323 0.126976 0.129173 0.131599 0.136438 0.139494 0.145715 0.146173 0.148727 0.150931 0.152244 0.155489 0.163602 0.165143 0.175204 0.178126 0.181814 0.184814 0.195472 0.203586 0.204731 0.218130 0.223411 0.226349 0.228615 0.235529 0.237584 0.252559 0.257795 0.260800 0.264569 0.271994 0.276387 0.277997 0.282195 0.292315 0.294428 0.301057 0.314504 0.316984 0.323978 0.326409 0.335154 0.341976 0.345158 0.345756 0.351528 0.353786 0.359793 0.364682 0.365573 0.370909 0.379333 0.382431 0.387546 0.390677 0.397883 0.404317 0.406083 0.412152 0.416413 0.420382 0.424751 0.429626 0.434439 0.436987 0.440913 0.447502 0.458466 0.468594 0.472635 0.479415 0.488571 0.499212 0.503082 0.518661 0.520923 0.528736 0.548532 0.551021 0.558793 0.569357 0.584879 0.594509 0.603923 0.613394 0.616014 0.621987 0.628462 0.633993 0.647051 0.659576 0.663138 0.678625 0.686255 0.690872 0.693639 0.710628 0.735092 0.748281 0.767402 0.778683 0.781635 0.789503 0.799787 0.806374 0.818725 0.831729 0.846193 0.864578 0.874356 0.882902 0.884926 0.890936 0.899861 0.919701 0.923807 0.933683 0.957627 0.964189 0.967559 0.976880 0.981797 0.989891 0.997027 1.025288 1.043120 1.056285 1.061409 1.070588 1.074450 1.083620 1.113070 1.122214 1.133701 1.148341 1.165104 1.176972 1.181159 1.186063 1.202807 1.215780 1.251532 1.270539 1.277902 1.327061 1.364584 1.377843 1.422390 1.430212 1.467557 1.488786 1.560531 1.667774 1.731371 1.779151 5.875146 5.905331 5.909446 8.813710 22.271667 22.315916 22.391153 22.485977 22.515031 22.536359 22.551697 22.562690 22.573520 22.585996 22.603513 22.638363 22.655581 22.662751 22.670779 22.677899 22.711397 22.764465 22.781585 31.480830 41.444829 41.514819 41.552478 41.576035 217.716251 137.016901 29.116189 29.116352 29.117179 29.117216 22.045550 15.957929 15.956566 15.956492 15.956170 15.958623 15.957597 15.953763 15.953919 15.955805 15.954939 15.955836 15.955635 15.954116 15.956586 15.954703 15.954713 15.956738 15.954532 15.954482 21.398127 20.479108 20.497661 20.497492 2.511790 2.529699 2.466474 2.857097 2.093167 1.878812 1.479490 2.321722 1.474572 1.534747 1.611336 2.001992 1.599370 1.620762 1.742766 1.667860 1.660770 1.539911 1.419852 1.587295 1.681945 1.621868 1.412042 1.543286 1.264068 1.495039 1.445478 1.100981 1.495076 1.334553 1.626402 1.758119 1.778442 1.276338 1.301038 1.352698 1.271399 1.408364 1.255238 1.259806 1.545965 1.289752 1.716462 1.376491 1.651376 1.833407 1.765253 1.617518 1.633084 1.403007 1.211583 1.202488 1.549159 1.537964 1.336912 2.401712 2.108975 2.386616 2.051838 1.284193 2.371288 1.169394 1.819611 1.502044 2.257145 1.972324 1.696743 2.182748 1.501890 1.618869 1.485241 2.315362 2.319521 1.558437 1.926034 1.326089 1.246634 1.446801 1.154047 1.776334 1.329705 1.220231 1.364374 1.150797 1.439415 1.431300 1.161258 1.178303 1.440932 1.346856 1.349809 2.594709 1.427345 1.341780 1.284487 1.399651 1.554347 1.425294 1.240353 1.306788 1.353352 1.476804 1.410420 1.452775 1.348234 1.579986 1.955569 1.624330 1.512537 1.197063 1.466919 1.354673 1.404471 1.344715 1.219585 1.447702 1.371478 1.408212 1.402711 1.687233 1.980869 1.366189 1.800160 1.618792 1.688555 1.933647 1.508690 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0.14662 0.07568 0.22347 1.17452 0.81393 0.78741 0.26660 0.78257 0.87116 0.83716 0.14298 0.08343 0.05536 1.17429 0.81394 0.74575 0.44230 0.89262 0.89270 0.83534 -0.06828 -0.12280 0.21772 1.17446 0.81386 0.77202 0.35168 0.78367 0.94024 0.80031 0.00705 0.01256 0.16751 1.17472 0.81395 0.81236 0.23822 0.89501 0.80571 0.70993 0.10531 0.08605 0.17404 1.17436 0.81398 0.74950 0.54731 0.89029 0.94088 0.78959 0.02507 0.19144 0.21140 1.17436 0.81406 0.75212 0.54937 0.89992 0.93336 0.78974 0.03876 0.16693 0.22781 1.17446 0.81399 0.74390 0.65970 0.75828 0.94610 0.84060 -0.01723 -0.01590 0.22021 1.17439 0.81409 0.75512 0.52040 0.90882 0.92071 0.78419 0.07713 0.03290 0.21452 1.17435 0.81425 0.74863 0.71094 0.76842 0.87754 0.98736 0.10315 0.14080 0.20853 0.50931 0.26748 0.51413 0.27443 0.51385 0.26048 0.50734 0.23592 0.51104 0.25572 0.51136 0.25496 0.51564 0.25354 0.51663 0.25365 0.51586 0.24849 0.51596 0.24811 0.50612 0.23352 0.50562 0.23047 0.49464 0.19268 0.51150 0.21288 0.50994 0.22967 0.51120 0.22990 0.47276 0.14851 0.50645 0.21272 0.51548 0.25581 0.51150 0.25710 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.066748 -0.264275 -0.276537 -0.413799 -0.229674 -0.376684 -0.570902 0.524514 -0.364453 0.495120 -0.565412 -0.372452 -0.447049 -0.419914 -0.419784 -0.481606 0.184876 0.176419 0.176644 0.184696 -0.333830 -0.346425 -0.124110 -0.202279 -0.533976 0.223202 0.211438 0.225674 0.256742 0.233240 0.233685 0.230815 0.229725 0.235653 0.235931 0.260364 0.263910 0.312677 0.275619 0.260386 0.258908 0.378730 0.280836 0.228703 0.231402 0.00000 3.65725187e-01 -6.49856278e-01 -9.08678795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9296 -1.6518 -2.3096 2.9878 -178.8934 -135.4094 -157.2709 11.3002 10.0220 0.5878 -21.7022 21.7818 -0.0797 11.3002 10.0220 0.5878 105.9747 -6.5298 -9.2648 40.7668 12.3969 46.0385 76.7305 -19.8012 6.4121 -2.7464 -14361.2778 -3515.0743 -874.3172 390.7456 167.7385 422.3812 -104.1272 1.1556 -39.3902 -2286.2475 -2252.4634 -808.7478 42.3634 65.1699 69.8024 0 -1550.2669366 4.784E-9 1.618E-5 -16.1350358,16.1942601,-0.0592243,8.4013852,7.4511274,0.4369996 C01 [X(C19H20Cl1N1O4)] 0.3657252 -0.6498563 -0.9086788 @ -0.000029170 -0.000005323 -0.000011020 0.000065250 -0.000040490 -0.000015054 0.000013302 0.000016887 0.000025315 0.000001060 -0.000011904 0.000009386 0.000016502 -0.000007870 0.000000419 -0.000008636 0.000002147 0.000024270 0.000002175 -0.000014133 0.000004751 -0.000001859 0.000006974 -0.000013629 -0.000014052 0.000011427 -0.000006299 0.000005395 0.000002619 0.000003170 -0.000001196 -0.000005666 0.000001177 -0.000002412 -0.000002364 -0.000001761 -0.000000885 0.000004968 -0.000002074 -0.000006097 0.000006687 -0.000001808 -0.000000915 -0.000005819 -0.000008915 0.000005829 -0.000012049 0.000022956 -0.000001909 -0.000006775 -0.000032823 -0.000008453 -0.000036781 -0.000025941 -0.000037999 0.000034905 0.000019580 -0.000014719 0.000015139 -0.000005203 0.000016483 -0.000006677 -0.000005487 0.000050848 -0.000013472 0.000036107 0.000037328 0.000040239 0.000013867 -0.000034005 -0.000018853 -0.000009739 -0.000077044 0.000020862 0.000002495 -0.000003788 0.000003432 -0.000005678 -0.000001920 0.000003061 -0.000008031 -0.000001651 -0.000004591 -0.000003216 -0.000000848 0.000002980 -0.000005751 0.000007507 -0.000006234 -0.000005617 -0.000003117 0.000008514 -0.000002638 0.000002772 -0.000005984 -0.000003498 -0.000001381 0.000001050 -0.000003038 0.000000403 -0.000002827 0.000000528 0.000002858 0.000002664 0.000000451 -0.000004957 0.000004853 -0.000001513 0.000001798 0.000000333 -0.000003431 0.000001454 -0.000002898 -0.000006871 -0.000004987 0.000003176 -0.000001728 -0.000005812 0.000001041 0.000000670 0.000002173 0.000006615 0.000007748 0.000002609 -0.000002702 0.000004575 0.000016956 0.000009331 0.000003568 0.000013941 0.000001636 0.000014022 0.000001172 0.000001871 -0.000004293 341.66059999999976 AuxInfo=1/0/N:25,14,15,12,13,11,24,22,16,7,9,21,10,8,23,18,19,20,17,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:45ClOO1OO1NCC3CC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s8;s8;s10s12;s10s13;s11;s3s6;s17;s2s18;s4s5s16;s18;s19;s1s21;s22s23;s2;s7;s7;s9;s9;s11;s11;s12;s13;s14;s15;s16;s16;s6;s21;s22;s24;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000043709 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H20ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.66059999999976 0 1 AuxInfo=1/0/N:25,14,15,12,13,11,24,22,16,7,9,21,10,8,23,18,19,20,17,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:45ClOO1OO1NCC3CC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s8;s8;s10s12;s10s13;s11;s3s6;s17;s2s18;s4s5s16;s18;s19;s1s21;s22s23;s2;s7;s7;s9;s9;s11;s11;s12;s13;s14;s15;s16;s16;s6;s21;s22;s24;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29934.inp" -scrdir="/scratch/" chk=000043709-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 000043709 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000077 0.000023 0.102934 0.025738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.525071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2207.1852909563 298 692 298 95 95 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66059999999976 AuxInfo=1/0/N:25,14,15,12,13,11,24,22,16,7,9,21,10,8,23,18,19,20,17,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:45ClOO1OO1NCC3CC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s8;s8;s10s12;s10s13;s11;s3s6;s17;s2s18;s4s5s16;s18;s19;s1s21;s22s23;s2;s7;s7;s9;s9;s11;s11;s12;s13;s14;s15;s16;s16;s6;s21;s22;s24;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029661 0.000000 6.235647 3.324968 0.000000 11.873299 6.082225 7.997101 0.000000 13.098151 7.541846 8.815779 2.322757 0.000000 5.494450 4.279424 2.331632 8.849225 9.351041 0.000000 7.811911 6.004189 3.986199 8.936582 8.794471 2.519266 0.000000 8.359229 5.396463 3.983476 7.493113 7.272403 3.095341 1.523181 0.000000 6.772856 5.413806 2.867555 9.300464 9.502145 1.469286 1.552311 2.584729 0.000000 10.018776 5.433829 5.387101 4.946358 4.409378 5.359761 4.397461 2.874671 5.251497 0.000000 11.094586 6.028002 6.527413 3.786247 2.901602 6.745980 5.919206 4.396407 6.731092 1.521754 0.000000 9.106759 5.367354 3.825476 6.895813 6.660916 3.788775 2.561063 1.419275 3.202781 2.464937 3.861723 0.000000 8.486522 5.417924 4.850814 6.956335 6.648849 3.783449 2.560487 1.416927 3.677413 2.463316 3.861409 2.430316 0.000000 9.894285 5.386023 4.592373 5.657582 5.287161 4.872968 3.860327 2.462268 4.528518 1.419784 2.561343 1.410344 2.808972 0.000000 9.327966 5.435973 5.477384 5.728017 5.268935 4.871489 3.863920 2.464977 4.879013 1.416994 2.558818 2.812542 1.413811 2.430300 0.000000 10.722062 5.210661 6.382795 2.405014 2.480963 6.928028 6.653852 5.169248 7.187169 2.541395 1.548086 4.608228 4.657322 3.360253 3.424547 0.000000 5.271823 3.164844 1.272007 8.232022 9.032618 1.388973 3.610006 3.767826 2.508668 5.440815 6.662084 4.058899 4.415697 4.902405 5.203419 6.556687 0.000000 4.133664 2.538570 2.450238 8.293468 9.374512 2.438608 4.813019 4.878852 3.833596 6.198245 7.263626 5.284217 5.180819 5.924030 5.833160 6.913030 1.510675 0.000000 4.650023 1.392131 3.159874 7.399417 8.754850 3.675355 5.808035 5.538309 5.012349 6.199296 7.009277 5.773554 5.627340 6.094433 5.956364 6.371058 2.607844 1.430130 0.000000 11.979871 6.331324 7.785326 1.404157 1.250114 8.426406 8.144557 6.645429 8.701137 3.896583 2.550850 6.043372 6.070576 4.722474 4.754160 1.516612 7.998928 8.260429 7.573514 0.000000 2.792294 3.785221 3.524399 9.615135 10.690583 2.935213 5.401481 5.780138 4.324837 7.409112 8.536177 6.383089 6.059793 7.161359 6.876254 8.243053 2.496781 1.426622 2.453306 9.589053 0.000000 4.103164 2.340595 4.484056 8.060042 9.609493 4.846460 7.070225 6.853409 6.258077 7.416821 8.113957 7.165461 6.809671 7.435778 7.093546 7.340694 3.882054 2.463351 1.423541 8.407094 2.806028 0.000000 1.825957 4.204956 4.735644 10.096417 11.363556 4.304897 6.724900 7.027458 5.713028 8.422087 9.429482 7.639638 7.145735 8.302772 7.851784 8.978183 3.798975 2.458159 2.824092 10.223565 1.400015 2.417870 0.000000 2.802588 3.661055 5.144751 9.408343 10.889751 5.118597 7.481867 7.518596 6.569091 8.449140 9.263767 8.002305 7.500680 8.445638 7.972374 8.598612 4.363755 2.863010 2.469133 9.708867 2.449167 1.403511 1.410463 0.000000 7.040496 1.472965 2.941079 5.312737 6.466845 3.948220 5.125076 4.274956 4.776010 4.056302 4.701987 4.048025 4.356089 3.936208 4.251962 4.038629 3.019267 3.086710 2.513347 5.309254 4.492139 3.722896 5.238239 4.948888 0.000000 8.707474 6.976818 4.676345 9.592799 9.263590 3.436323 1.108835 2.169208 2.153723 4.874308 6.367942 2.855154 3.283974 4.182517 4.490191 7.257723 4.490685 5.792550 6.819165 8.712024 6.344975 8.106055 7.696705 8.505765 6.022176 0.000000 7.566296 6.379541 4.701872 9.397181 9.226902 2.788327 1.107870 2.164735 2.185112 4.882613 6.377659 3.463718 2.635193 4.624544 4.045604 7.128170 4.057281 5.018681 6.045302 8.599483 5.399031 7.183150 6.635494 7.456678 5.639880 1.772790 0.000000 6.742900 6.298344 3.613691 10.407894 10.586361 2.120166 2.182760 3.519700 1.108328 6.292052 7.788407 4.183751 4.571832 5.553933 5.855242 8.288497 3.218250 4.416311 5.727227 9.802589 4.591321 6.867906 5.951318 6.981450 5.793492 2.429182 2.517853 0.000000 7.273382 5.313580 2.355754 9.054982 9.303297 2.067223 2.202534 2.837733 1.103390 5.191121 6.603960 2.930667 4.112098 4.225897 5.119343 7.001701 2.527787 4.019175 5.080573 8.489232 4.704685 6.403075 6.097851 6.848328 4.573629 2.532965 3.108058 1.786506 0.000000 11.955230 6.774739 6.991458 4.069993 2.836711 7.386031 6.390202 4.897456 7.207049 2.172759 1.105311 4.115760 4.589035 2.735528 3.404610 2.171451 7.286553 8.016655 7.799234 2.779057 9.322850 8.955603 10.274565 10.132062 5.389655 6.681503 6.957662 8.241242 6.953546 0.000000 11.548472 6.715090 7.385666 4.066713 2.796725 7.345308 6.390210 4.896467 7.350739 2.171487 1.104934 4.607101 4.094378 3.430443 2.700873 2.171947 7.380999 7.898347 7.638278 2.762045 9.098437 8.661987 9.938233 9.764031 5.480935 6.838360 6.690485 8.374996 7.354497 1.769181 0.000000 9.265746 5.729171 3.602482 7.577948 7.413137 3.885275 2.769896 2.182086 3.060314 3.450410 4.729852 1.096736 3.429292 2.169302 3.909175 5.396823 4.087820 5.470567 6.070403 6.788736 6.528902 7.490869 7.844181 8.284965 4.472907 2.800826 3.834069 3.922155 2.465823 4.815894 5.554878 0.000000 8.154242 5.825176 5.379605 7.684323 7.398511 3.880366 2.764259 2.176930 3.898533 3.450712 4.732654 3.428045 1.097355 3.906209 2.174849 5.478237 4.709473 5.300342 5.831152 6.838384 5.961598 6.884179 6.972570 7.410137 4.973562 3.534939 2.374962 4.630163 4.577197 5.529247 4.786271 4.341949 0.000000 10.601991 5.770813 4.944450 5.485065 5.101750 5.631544 4.731331 3.450081 5.241219 2.179316 2.765387 2.171587 3.906274 1.097412 3.427662 3.409997 5.488581 6.533374 6.610277 4.588047 7.831790 7.951825 8.962307 9.036984 4.304283 4.929348 5.590457 6.240015 4.739363 2.551495 3.764463 2.486836 5.003479 0.000000 9.640093 5.853229 6.351943 5.615797 5.070260 5.627685 4.735176 3.452553 5.774162 2.177304 2.763343 3.909722 2.175952 3.428366 1.097281 3.524130 5.961581 6.384356 6.380560 4.648138 7.359847 7.371392 8.202971 8.232348 4.810377 5.389793 4.719658 6.712274 6.111893 3.722965 2.489429 5.006377 2.495568 4.339839 0.000000 10.435882 4.703785 5.727913 2.618658 3.180026 6.614583 6.539065 5.118573 6.870904 2.809051 2.202571 4.353162 4.889963 3.156962 3.861386 1.106964 6.079865 6.494526 5.935663 2.137285 7.883872 6.964541 8.650549 8.266759 3.482359 7.128445 7.146287 7.976020 6.539513 2.540569 3.100815 4.970246 5.800863 2.985542 4.213347 0.000000 9.933949 4.583382 6.168221 2.631234 3.170575 6.534231 6.510135 5.089969 6.989084 2.790101 2.201339 4.794635 4.403564 3.754067 3.236970 1.107099 6.156723 6.311881 5.687727 2.137090 7.581842 6.550584 8.214304 7.779118 3.585596 7.249174 6.858104 8.082051 6.932387 3.100010 2.554258 5.663669 5.073038 4.054874 3.161749 1.765653 0.000000 5.014464 4.526609 3.226850 9.130987 9.624219 1.021966 2.827462 3.444007 2.156339 5.676005 7.045548 4.400660 3.805647 5.417444 4.949040 7.232228 2.078712 2.549014 3.766431 8.711645 2.715191 4.751169 3.965744 4.853158 4.359064 3.813605 2.685698 2.570255 2.993730 7.787311 7.516931 4.667707 3.619127 6.280930 5.546210 7.048260 6.713964 0.000000 2.909732 4.702057 3.696983 10.385572 11.301319 2.688271 5.064922 5.724292 3.893723 7.720012 8.967153 6.417925 6.141659 7.372463 7.135271 8.840195 2.665232 2.182139 3.445781 10.247733 1.094471 3.899548 2.163298 3.435085 5.200840 5.910629 5.006045 3.913007 4.374774 9.712148 9.524799 6.469608 5.977851 8.073221 7.681534 8.490003 8.239651 2.432462 0.000000 4.979018 2.480188 5.214490 7.618374 9.351031 5.776920 7.876376 7.492616 7.152695 7.670457 8.174613 7.702213 7.348658 7.787827 7.437783 7.224327 4.757244 3.439139 2.158546 8.131575 3.899424 1.093756 3.420114 2.176870 3.927711 8.917586 8.018816 7.835164 7.236073 9.014469 8.700834 8.076466 7.477143 8.230414 7.629610 6.855803 6.408640 5.710274 4.993051 0.000000 2.941389 4.515726 6.212364 10.021543 11.606608 6.186523 8.536379 8.567076 7.639225 9.400053 10.140581 9.065458 8.478431 9.461907 8.901286 9.396851 5.455939 3.956528 3.460089 10.420613 3.440571 2.175437 2.183303 1.093542 5.877398 9.566682 8.461163 8.014911 7.935027 11.031984 10.598546 9.368178 8.339706 10.045119 9.082906 9.093432 8.531990 5.866640 4.337217 2.521990 0.000000 12.783736 7.007812 8.974909 0.995929 2.398775 9.843548 9.884250 8.423230 10.281737 5.791885 4.514964 7.807248 7.854079 6.526909 6.579563 3.274108 9.224448 9.262966 8.330461 1.971681 10.574877 8.926633 11.014261 10.275069 6.291304 10.515756 10.336228 11.389627 10.027962 4.676257 4.665499 8.481445 8.566225 6.296282 6.395227 3.537275 3.545100 10.116241 11.361811 8.420774 10.840285 0.000000 7.307304 2.128315 2.242221 5.809347 6.853762 3.795734 4.924272 4.179485 4.411313 4.230145 4.973979 3.702405 4.602365 3.730859 4.625262 4.453790 2.765148 3.227725 2.954534 5.741643 4.644427 4.261215 5.543043 5.407034 1.101134 5.699186 5.616418 5.406585 3.975323 5.478896 5.882996 3.871062 5.332217 3.930525 5.365599 3.707609 4.248074 4.438152 5.218455 4.566276 6.383237 6.776749 0.000000 7.936411 2.042490 3.952853 4.248257 5.573160 4.987769 5.902955 4.847816 5.729777 3.918366 4.202330 4.474100 4.751720 4.002647 4.309432 3.249427 4.115475 4.121283 3.334046 4.370191 5.498985 4.325172 6.120752 5.649968 1.100522 6.757797 6.418479 6.782666 5.493484 4.875608 4.974019 4.982823 5.433162 4.228058 4.736108 2.666898 2.808596 5.360894 6.259341 4.266640 6.478408 5.216487 1.817829 0.000000 6.897931 2.138961 3.029878 5.577883 6.414685 3.350580 4.288823 3.402720 4.156091 3.443174 4.317056 3.460260 3.328958 3.479619 3.349261 3.946456 2.780972 2.988393 2.757725 5.345625 4.311673 4.004987 5.171324 5.070431 1.106714 5.248107 4.693227 5.198425 4.160297 5.116467 4.981592 4.070603 3.880519 4.108732 3.909910 3.637562 3.407020 3.631920 4.907421 4.365002 6.038975 6.569624 1.803327 1.806336 0.000000 C19H20ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66059999999976 AuxInfo=1/0/N:25,14,15,12,13,11,24,22,16,7,9,21,10,8,23,18,19,20,17,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:45ClOO1OO1NCC3CC3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s8;s8;s10s12;s10s13;s11;s3s6;s17;s2s18;s4s5s16;s18;s19;s1s21;s22s23;s2;s7;s7;s9;s9;s11;s11;s12;s13;s14;s15;s16;s16;s6;s21;s22;s24;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2890939 0.0949607 0.0775270 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= 18915 NPrTT= 95850 LenC2= 15576 LenP2D= 47844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.69D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 280 280 280 280 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1549.79641046673 -1549.57430434022 0.222106126518 -1550.01071562328 -0.436411283068 -1550.06106076081 -0.050345137527 -1550.24934723158 -0.188286470765 -1550.26340384528 -0.014056613707 -1550.26608477112 -0.002680925835 -1550.26688535496 -0.000800583838 -1550.26696700195 -0.000081646998 -1550.26697375286 -0.000006750911 -1550.26690696571 0.000066787150 -1550.26691284862 -0.000005882905 -1550.26690953509 0.000003313532 -1550.26691358195 -0.000004046865 -1550.26691374202 -0.000000160067 -1550.26691374677 -0.000000004756 -1550.26691374709 -0.000000000315 -1550.26691374707 0.000000000024 -1550.26691374713 -0.000000000062 -1550.26691375 19 1.543676423982e+03 -8.050629447900e+03 2.749500819215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 4.81D+02 1.03D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.97D+02 3.50D+00. 135 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.00D+00 1.40D-01. 135 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.26D-03 3.01D-03. 96 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.68D-07 2.63D-05. 14 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 2.79D-11 8.74D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 4.70D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 653 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.354 20.401 238.296 -26.436 4.230 165.756 496.537 57.571 422.809 -76.890 7.158 354.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7013.900S 2017-05-10T12:26:47.000+02:00 -100.70408 -18.81707 -18.79700 -18.77574 -18.74077 -14.03683 -10.04632 -10.01306 -9.98390 -9.96785 -9.94584 -9.94010 -9.93711 -9.93063 -9.92881 -9.92792 -9.92379 -9.92334 -9.91925 -9.91912 -9.91432 -9.91338 -9.91306 -9.91275 -9.91214 -9.18308 -7.00886 -6.99503 -6.99485 -1.02356 -0.97263 -0.95276 -0.94404 -0.85454 -0.81338 -0.79150 -0.76561 -0.74579 -0.72192 -0.70547 -0.68570 -0.68270 -0.67312 -0.63411 -0.62340 -0.59460 -0.57552 -0.56028 -0.55343 -0.54382 -0.53545 -0.52158 -0.49409 -0.46965 -0.46118 -0.45453 -0.44839 -0.44281 -0.43368 -0.42419 -0.42107 -0.41789 -0.40942 -0.40850 -0.40570 -0.39953 -0.38659 -0.38199 -0.37959 -0.36979 -0.36492 -0.36216 -0.35929 -0.35467 -0.34752 -0.34100 -0.33829 -0.33492 -0.33030 -0.31805 -0.31611 -0.31120 -0.30383 -0.29994 -0.28363 -0.27938 -0.27103 -0.26288 -0.24610 -0.24257 -0.23544 -0.22848 -0.21997 -0.21399 -0.19662 -0.07005 -0.06001 -0.04762 -0.04720 -0.04517 -0.02377 -0.00841 0.03262 0.03870 0.05282 0.06972 0.07332 0.08088 0.08354 0.09052 0.09345 0.09990 0.10324 0.11333 0.12697 0.12917 0.13160 0.13644 0.13950 0.14572 0.14617 0.14873 0.15093 0.15224 0.15549 0.16360 0.16514 0.17520 0.17812 0.18181 0.18482 0.19547 0.20358 0.20473 0.21813 0.22341 0.22635 0.22861 0.23553 0.23758 0.25256 0.25779 0.26080 0.26456 0.27200 0.27639 0.27799 0.28219 0.29231 0.29443 0.30106 0.31450 0.31699 0.32398 0.32641 0.33518 0.34198 0.34516 0.34576 0.35153 0.35379 0.35979 0.36468 0.36558 0.37091 0.37933 0.38243 0.38755 0.39068 0.39788 0.40432 0.40608 0.41215 0.41641 0.42038 0.42475 0.42963 0.43444 0.43700 0.44091 0.44750 0.45846 0.46859 0.47263 0.47941 0.48860 0.49922 0.50309 0.51866 0.52092 0.52874 0.54853 0.55102 0.55880 0.56936 0.58489 0.59451 0.60392 0.61340 0.61602 0.62199 0.62846 0.63400 0.64706 0.65958 0.66314 0.67863 0.68626 0.69087 0.69363 0.71063 0.73509 0.74829 0.76740 0.77868 0.78164 0.78950 0.79978 0.80637 0.81872 0.83173 0.84619 0.86458 0.87435 0.88290 0.88493 0.89093 0.89986 0.91970 0.92380 0.93368 0.95763 0.96419 0.96756 0.97688 0.98180 0.98989 0.99703 1.02529 1.04312 1.05629 1.06141 1.07059 1.07445 1.08362 1.11307 1.12222 1.13369 1.14834 1.16510 1.17697 1.18116 1.18606 1.20281 1.21578 1.25153 1.27054 1.27791 1.32707 1.36458 1.37784 1.42239 1.43021 1.46756 1.48878 1.56052 1.66777 1.73137 1.77915 5.87514 5.90534 5.90944 8.81371 22.27167 22.31592 22.39115 22.48598 22.51503 22.53636 22.55170 22.56269 22.57352 22.58600 22.60351 22.63836 22.65558 22.66275 22.67078 22.67790 22.71140 22.76446 22.78159 31.48083 41.44483 41.51482 41.55248 41.57604 217.71625 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.066748 -0.264260 -0.276560 -0.413789 -0.229657 -0.376741 -0.570954 0.524588 -0.364383 0.495153 -0.565422 -0.372469 -0.447103 -0.419939 -0.419780 -0.481629 0.184968 0.176388 0.176599 0.184658 -0.333763 -0.346421 -0.124113 -0.202292 -0.533989 0.223206 0.211434 0.225672 0.256718 0.233243 0.233682 0.230811 0.229753 0.235659 0.235930 0.260375 0.263917 0.312685 0.275602 0.260383 0.258912 0.378734 0.280836 0.228707 0.231398 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O O N C C C C C C C C C C C C C C C C C C C -0.066748 -0.264260 -0.276560 -0.035055 -0.229657 -0.064056 -0.136313 0.524588 0.118007 0.495153 -0.098497 -0.141657 -0.217350 -0.184281 -0.183850 0.042663 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33.6793 37.0589 52.6728 61.1024 76.5865 85.0717 107.4420 128.9815 138.9960 152.8930 188.6158 191.7090 199.3293 241.9553 260.5744 283.7889 290.0100 311.5695 321.4720 348.1777 350.4893 372.4498 384.8674 403.3263 420.8924 453.3428 476.9457 497.5557 507.3702 517.3313 550.1129 562.1008 574.7795 594.3214 616.7827 637.7936 638.4393 646.7574 710.1224 717.0620 739.9451 750.1188 759.3379 779.8608 810.6387 820.9016 824.9118 846.3520 850.0496 872.9113 888.2705 896.6582 945.7222 955.3898 962.7765 972.5501 973.4747 1000.5996 1012.7441 1021.0751 1029.3458 1044.1517 1077.1275 1085.9498 1105.0408 1115.2057 1121.4536 1146.9979 1155.4432 1159.3439 1193.5398 1198.4786 1211.9965 1222.2934 1227.9409 1238.7461 1239.6620 1248.3686 1258.8022 1269.6971 1302.4466 1312.8519 1340.0739 1357.4624 1366.0615 1372.3512 1379.2269 1382.2102 1411.1799 1430.9570 1440.4128 1455.6221 1460.6346 1467.2029 1468.6241 1472.6920 1475.7876 1487.8241 1509.4257 1560.7821 1582.9125 1590.4097 1605.3564 1624.5559 1667.4747 2971.3807 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