Gaussian 09 GINC-KIMIK2133 CBGUSER 000041215 EM64L-G09RevD.01 9-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 322.20699999999977 0 1 AuxInfo=1/0/N:14,25,23,24,21,22,17,13,12,11,10,16,18,7,8,9,20,19,15,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42OO1OO1ONC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s6s7;s7;s8;s9;s10;s2s6;s1s12;s13s16;s15;s3s4s11;s5s18;s18;s20;s21;s22s23;s1;s11;s11;s12;s13;s14;s14;s14;s17;s21;s22;s23;s24;s25;s25;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10370.inp" -scrdir="/scratch/" chk=000041215.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000041215 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 18 20 21 21 22 22 23 23 24 25 25 25 16 25 15 19 41 19 20 42 9 10 15 8 10 11 9 12 13 14 19 26 27 16 28 17 29 30 31 32 18 17 33 20 21 22 23 34 24 35 24 36 37 38 39 40 1.362 1.4263 1.2266 1.3566 0.981 1.2246 1.3629 0.9708 1.3992 1.3822 1.4119 1.4144 1.3722 1.4784 1.4019 1.4107 1.4083 1.4824 1.5127 1.0945 1.0961 1.3962 1.0833 1.3986 1.0789 1.0938 1.0949 1.095 1.4757 1.3889 1.0877 1.3934 1.3935 1.3949 1.3949 1.0869 1.3949 1.0866 1.3948 1.086 1.086 1.0953 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 19 20 9 9 10 8 8 10 7 7 9 6 6 8 6 6 7 7 7 7 19 19 26 8 8 16 9 9 17 10 10 10 30 30 31 2 2 6 1 1 12 13 13 16 15 15 20 3 3 4 5 5 18 18 18 23 20 20 24 21 21 24 22 22 23 1 1 1 38 38 39 1 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 41 42 10 15 15 10 11 11 9 12 12 8 13 13 7 14 14 19 26 27 26 27 27 16 28 28 17 29 29 30 31 32 31 32 32 6 18 18 12 17 17 16 33 33 20 21 21 4 11 11 18 22 22 23 34 34 24 35 35 24 36 36 23 37 37 38 39 40 39 40 40 117.0384 111.9028 110.4655 107.9018 127.1628 124.9126 107.6126 126.212 126.1751 107.3907 133.0776 119.5315 107.6384 131.7115 120.6456 109.4524 123.756 126.7912 111.5553 111.5383 110.0871 108.6208 107.7766 107.087 119.6529 116.816 123.5311 118.7976 123.7123 117.49 112.4111 111.0623 111.0942 106.5903 105.8797 109.5714 117.9729 117.3105 124.7136 119.7125 119.9059 120.3816 120.9888 119.0488 119.9624 120.7975 119.0113 120.1912 123.2341 112.8255 123.907 120.9877 119.1046 119.9078 119.9086 120.7115 119.3799 119.996 120.3761 119.6279 119.9932 120.0125 119.9944 120.0033 120.0011 119.9956 111.6033 111.602 107.1377 112.3417 106.8915 106.8925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 16 16 16 41 41 42 42 10 10 15 15 9 9 15 15 9 9 10 10 10 10 11 11 8 8 11 11 8 8 8 10 10 10 7 7 12 12 7 7 9 9 6 6 8 8 6 6 6 7 7 7 7 7 26 26 27 27 8 8 28 28 9 9 29 29 2 2 6 6 1 1 12 12 15 15 21 21 15 15 20 20 5 5 18 18 18 18 34 34 20 20 35 35 21 21 36 36 1 1 1 1 1 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 16 25 25 25 19 19 20 20 9 9 9 9 10 10 10 10 15 15 15 15 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 17 38 39 40 4 11 18 22 8 13 8 13 7 14 7 14 2 18 2 18 9 12 9 12 6 14 6 14 19 26 27 19 26 27 6 13 6 13 16 28 16 28 17 29 17 29 30 31 32 30 31 32 3 4 3 4 3 4 1 17 1 17 16 33 16 33 20 21 20 21 13 33 13 33 5 22 5 22 23 34 23 34 24 35 24 35 24 36 24 36 23 37 23 37 22 37 22 37 0.0932 179.995 63.2643 -63.3579 179.9529 0.7668 178.7372 0.7507 -179.2565 -0.5818 -179.7896 -178.9034 1.8888 0.6688 -179.5465 179.0377 -1.1776 -179.3437 0.0093 2.6041 -178.0429 0.1198 -179.7489 179.9052 0.0365 -0.4882 179.7353 179.7263 -0.0501 -90.003 148.329 29.5997 89.7435 -31.9244 -150.6537 0.2848 179.5974 -179.8255 -0.5129 -179.9189 0.1629 0.2251 -179.693 179.6086 -0.4456 0.4861 -179.568 177.8804 -62.7932 59.4356 -2.3731 116.9533 -120.8179 177.0996 -4.9459 -59.5585 118.396 56.1395 -125.906 179.9841 0.0828 -0.1035 179.9952 -0.1747 179.8639 179.8761 -0.0853 -90.6449 89.356 89.9982 -90.0009 179.9911 -0.0478 -0.1077 179.8534 0.0052 -179.9876 -179.9957 0.0115 -179.9985 0.0274 0.0024 -179.9718 179.9888 -0.0168 -0.0182 179.9761 -0.0095 -179.9706 179.965 0.0038 0.0111 179.9849 -179.9832 -0.0094 0.0027 -179.9711 179.9639 -0.0099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 14590 LenP2D= 45938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.27D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00165 0.00559 0.00660 0.00853 0.01333 0.01562 0.01663 0.01776 0.01821 0.01974 0.02008 0.02039 0.02043 0.02073 0.02101 0.02154 0.02156 0.02157 0.02162 0.02163 0.02168 0.02169 0.02177 0.02189 0.02204 0.02423 0.02507 0.02701 0.03853 0.04303 0.04734 0.05286 0.06498 0.07200 0.07418 0.08285 0.09867 0.09991 0.10689 0.13643 0.14246 0.15659 0.15788 0.15964 0.15992 0.15993 0.15997 0.16005 0.16011 0.16021 0.16034 0.16053 0.16060 0.16166 0.19027 0.20930 0.21418 0.22073 0.22470 0.22586 0.23677 0.24046 0.24071 0.24413 0.24505 0.24763 0.24897 0.25065 0.25228 0.26209 0.27598 0.29585 0.30789 0.31820 0.33908 0.34023 0.34122 0.34209 0.34211 0.34228 0.34287 0.34394 0.34461 0.34964 0.35094 0.35174 0.35217 0.35270 0.35318 0.35773 0.36030 0.36241 0.37178 0.38309 0.39771 0.40986 0.41478 0.42560 0.42659 0.43254 0.43982 0.45035 0.45335 0.45664 0.46298 0.46562 0.46623 0.46878 0.47120 0.49149 0.50106 0.51275 0.52717 0.54947 0.59400 0.69483 0.81649 0.91397 0.94293 RFO step: Lambda=-8.14853406D-09. 1 2 0.00060547 0.00000027 0.00000019 0.00000000 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 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 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 2.65712 2.76574 2.43737 2.65670 1.88249 2.35902 2.59926 1.94173 2.71041 2.70733 2.68525 2.75065 2.63202 2.85961 2.69847 2.67906 2.66813 2.83460 2.88182 2.08298 2.08474 2.66769 2.06554 2.65669 2.06456 2.08203 2.08960 2.08427 2.78102 2.69408 2.06686 2.73018 2.69800 2.68129 2.64850 2.06728 2.65267 2.06662 2.69069 2.06758 2.07048 2.09321 2.09361 2.07850 2.04603 1.90573 1.87348 1.89261 2.22010 2.15948 1.88955 2.18688 2.20674 1.87880 2.29907 2.10491 1.86998 2.29472 2.11487 1.89234 2.13282 2.25685 1.94150 1.93486 1.92108 1.86973 1.90094 1.89427 2.05810 2.09323 2.13076 2.06028 2.13241 2.09049 1.91845 1.95401 1.94142 1.89413 1.88798 1.86561 2.07264 2.10765 2.10268 2.17142 1.99761 2.11403 2.11316 2.10849 2.06150 2.05960 2.15274 2.06861 2.13220 1.94137 2.20944 2.13363 2.05687 2.09266 2.11194 2.07808 2.09315 2.09360 2.06141 2.12777 2.08804 2.09688 2.09826 2.10838 2.08386 2.09074 1.94357 1.94246 1.83663 1.90941 1.91539 1.91521 -0.00681 -3.13139 1.07186 -1.06373 -3.13713 0.04355 -3.07920 0.10814 -3.02509 -0.02308 3.02555 -3.00925 0.03938 0.04744 3.14135 3.04023 -0.14905 2.32819 -0.83572 -0.63590 2.48339 0.03815 -3.07204 -3.09879 0.07420 -0.05245 3.14130 3.08443 -0.00501 -1.51443 2.69020 0.59423 1.63265 -0.44591 -2.54188 -0.00866 -3.06887 3.10571 0.04549 3.09420 0.00175 -0.01263 -3.10508 -3.08378 0.06011 -0.04605 3.09784 -2.97292 -0.86639 1.21966 0.11019 2.21672 -1.98042 1.57832 -1.54341 -2.58778 0.57368 -0.54213 2.61932 -3.14121 -0.01770 -0.04987 3.07363 0.01551 -3.13488 -3.12832 0.00447 -0.22052 2.84814 2.94383 -0.27069 -3.14146 0.00870 0.01653 -3.11650 0.02757 -3.12255 -3.04469 0.08837 -3.12772 0.00763 -0.05941 3.07594 3.07623 -0.03565 -0.05720 3.11410 -0.00108 3.13688 -3.13638 0.00157 -0.00461 -3.12440 3.10611 -0.01368 0.03426 -3.12922 -3.10370 0.01601 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -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 0.00001 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 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 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 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 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0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00004 -0.00003 0.00000 -0.00007 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00009 0.00000 0.00004 0.00003 -0.00006 0.00002 -0.00001 0.00002 -0.00005 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00006 0.00001 -0.00009 0.00006 0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00008 -0.00002 0.00006 -0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00004 -0.00004 -0.00001 0.00004 0.00003 -0.00007 0.00001 -0.00001 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0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 2.65712 2.76573 2.43735 2.65661 1.88249 2.35907 2.59929 1.94167 2.71043 2.70732 2.68527 2.75060 2.63204 2.85959 2.69848 2.67905 2.66813 2.83458 2.88180 2.08298 2.08475 2.66769 2.06555 2.65669 2.06457 2.08204 2.08960 2.08428 2.78102 2.69409 2.06686 2.73017 2.69800 2.68128 2.64851 2.06728 2.65268 2.06662 2.69069 2.06758 2.07048 2.09321 2.09361 2.07850 2.04603 1.90578 1.87354 1.89262 2.22001 2.15954 1.88956 2.18693 2.20669 1.87882 2.29905 2.10490 1.86996 2.29473 2.11487 1.89232 2.13286 2.25683 1.94147 1.93493 1.92106 1.86978 1.90090 1.89423 2.05810 2.09326 2.13074 2.06028 2.13240 2.09050 1.91845 1.95404 1.94141 1.89417 1.88794 1.86559 2.07268 2.10768 2.10261 2.17143 1.99760 2.11403 2.11316 2.10850 2.06149 2.05961 2.15273 2.06861 2.13224 1.94134 2.20943 2.13364 2.05685 2.09266 2.11195 2.07807 2.09315 2.09360 2.06141 2.12777 2.08804 2.09688 2.09826 2.10838 2.08386 2.09074 1.94358 1.94246 1.83663 1.90941 1.91539 1.91520 -0.00660 -3.13119 1.07168 -1.06392 -3.13731 0.04362 -3.07911 0.10811 -3.02515 -0.02313 3.02548 -3.00915 0.03946 0.04750 3.14148 3.04013 -0.14908 2.32802 -0.83585 -0.63588 2.48343 0.03817 -3.07191 -3.09886 0.07425 -0.05250 3.14117 3.08447 -0.00505 -1.51530 2.68923 0.59327 1.63168 -0.44698 -2.54293 -0.00864 -3.06884 3.10563 0.04543 3.09410 0.00169 -0.01260 -3.10500 -3.08372 0.06018 -0.04601 3.09789 -2.97288 -0.86629 1.21975 0.11031 2.21691 -1.98023 1.57769 -1.54401 -2.58830 0.57319 -0.54269 2.61879 -3.14119 -0.01767 -0.04990 3.07361 0.01554 -3.13488 -3.12831 0.00447 -0.22052 2.84813 2.94380 -0.27073 -3.14151 0.00867 0.01647 -3.11654 0.02753 -3.12256 -3.04472 0.08837 -3.12772 0.00764 -0.05941 3.07595 3.07626 -0.03563 -0.05720 3.11409 -0.00107 3.13688 -3.13638 0.00157 -0.00460 -3.12440 3.10612 -0.01367 0.03425 -3.12923 -3.10370 0.01601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.003118 0.000606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.802380e-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 1 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 18 20 21 21 22 22 23 23 24 25 25 25 16 25 15 19 41 19 20 42 9 10 15 8 10 11 9 12 13 14 19 26 27 16 28 17 29 30 31 32 18 17 33 20 21 22 23 34 24 35 24 36 37 38 39 40 1.4061 1.4636 1.2898 1.4059 0.9962 1.2483 1.3755 1.0275 1.4343 1.4327 1.421 1.4556 1.3928 1.5132 1.428 1.4177 1.4119 1.5 1.525 1.1023 1.1032 1.4117 1.093 1.4059 1.0925 1.1018 1.1058 1.1029 1.4717 1.4256 1.0937 1.4447 1.4277 1.4189 1.4015 1.094 1.4037 1.0936 1.4239 1.0941 1.0957 1.1077 1.1079 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 19 20 9 9 10 8 8 10 7 7 9 6 6 8 6 6 7 7 7 7 19 19 26 8 8 16 9 9 17 10 10 10 30 30 31 2 2 6 1 1 12 13 13 16 15 15 20 3 3 4 5 5 18 18 18 23 20 20 24 21 21 24 22 22 23 1 1 1 38 38 39 1 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 41 42 10 15 15 10 11 11 9 12 12 8 13 13 7 14 14 19 26 27 26 27 27 16 28 28 17 29 29 30 31 32 31 32 32 6 18 18 12 17 17 16 33 33 20 21 21 4 11 11 18 22 22 23 34 34 24 35 35 24 36 36 23 37 37 38 39 40 39 40 40 117.2286 109.1902 107.3423 108.4386 127.2024 123.7292 108.263 125.2993 126.4371 107.6475 131.7269 120.6022 107.1422 131.4776 121.173 108.4231 122.2013 129.308 111.2399 110.8591 110.0701 107.1274 108.9161 108.5335 117.9202 119.9335 122.0837 118.0456 122.1782 119.7761 109.9192 111.9566 111.2354 108.5258 108.1732 106.8913 118.7534 120.7593 120.4748 124.4133 114.4545 121.1249 121.0754 120.8077 118.115 118.0063 123.3431 118.5227 122.1662 111.2322 126.5916 122.2477 117.8501 119.9004 121.0055 119.0651 119.9284 119.9547 118.1102 121.9123 119.636 120.1423 120.2214 120.8013 119.3963 119.7906 111.3582 111.295 105.2313 109.4012 109.7437 109.7333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 16 16 16 41 41 42 42 10 10 15 15 9 9 15 15 9 9 10 10 10 10 11 11 8 8 11 11 8 8 8 10 10 10 7 7 12 12 7 7 9 9 6 6 8 8 6 6 6 7 7 7 7 7 26 26 27 27 8 8 28 28 9 9 29 29 2 2 6 6 1 1 12 12 15 15 21 21 15 15 20 20 5 5 18 18 18 18 34 34 20 20 35 35 21 21 36 1 1 1 1 1 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 16 25 25 25 19 19 20 20 9 9 9 9 10 10 10 10 15 15 15 15 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 17 38 39 40 4 11 18 22 8 13 8 13 7 14 7 14 2 18 2 18 9 12 9 12 6 14 6 14 19 26 27 19 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-179.2913 -177.8287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.20699999999977 AuxInfo=1/0/N:14,25,23,24,21,22,17,13,12,11,10,16,18,7,8,9,20,19,15,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42OO1OO1ONC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s6s7;s7;s8;s9;s10;s2s6;s1s12;s13s16;s15;s3s4s11;s5s18;s18;s20;s21;s22s23;s1;s11;s11;s12;s13;s14;s14;s14;s17;s21;s22;s23;s24;s25;s25;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.737231 0.000000 6.857097 7.162916 0.000000 6.072821 5.674463 2.271796 0.000000 7.193209 3.381989 8.206591 6.100631 0.000000 5.530917 2.263356 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6.823747 5.483384 6.480843 8.759153 7.664469 5.068005 7.006949 4.311666 7.341795 6.130772 2.841089 9.754594 2.443906 2.442378 1.403734 1.423854 0.000000 1.463566 8.589918 4.884389 6.997231 10.144996 6.448413 5.409633 4.292458 5.121912 6.572873 5.636053 2.876819 4.911946 7.991622 7.673234 2.449950 3.723223 8.121378 5.858703 9.387208 7.675105 10.073177 8.517887 9.678855 0.000000 6.735112 5.547823 3.276984 2.658610 7.974166 4.117624 2.166274 3.495632 4.455072 2.775433 1.102266 4.289576 5.809767 2.914685 5.269783 5.662832 6.297615 6.429962 2.128536 7.687078 6.610553 8.870570 7.940412 8.976212 6.666821 0.000000 5.280925 6.323598 2.486748 3.287373 8.617491 4.388051 2.157015 2.813175 4.127078 3.411681 1.103195 3.032676 5.256120 4.199169 5.759680 4.421725 5.355186 6.758739 2.152541 8.134331 6.683050 9.208546 7.948336 9.123592 5.016601 1.790272 0.000000 2.797196 6.647576 2.818574 4.634047 8.597885 4.480495 2.935223 2.179697 3.459948 4.228393 3.055831 1.093038 3.972999 5.548216 5.857588 2.196988 3.471418 6.620263 3.443239 7.977333 6.400528 8.905260 7.531576 8.706363 2.588046 4.101620 2.556778 0.000000 4.547884 4.141538 6.813708 7.318994 4.624027 2.948129 4.522160 3.474759 2.197745 4.279595 5.982312 3.973288 1.092520 5.510389 3.082124 3.451259 2.166926 2.816495 6.655428 3.743408 2.690992 4.321061 3.473672 4.201606 5.861551 6.641998 6.251951 5.064944 0.000000 7.853294 3.990261 4.815449 3.367111 6.404193 3.461487 2.760465 4.145033 4.457252 2.142426 2.827502 5.381882 5.853510 1.101763 4.101980 6.567291 6.762605 5.358289 3.472500 6.369126 5.900449 7.640565 7.232488 8.007699 8.126554 2.195158 3.788248 5.577231 6.391859 0.000000 8.089254 2.879985 6.157936 4.972137 4.965247 2.842015 3.370481 4.393595 4.149466 2.170967 4.065532 5.780622 5.400144 1.105770 2.956661 6.712378 6.553329 3.982877 4.943196 4.869456 4.589541 6.073027 5.825381 6.472152 8.639964 3.624736 4.900390 6.265159 5.670857 1.791869 0.000000 8.012842 2.538553 5.473991 3.968143 4.992026 2.959813 3.292312 4.354401 4.201413 2.159857 3.928082 5.701678 5.443456 1.102950 3.103137 6.657817 6.547002 4.483220 4.255838 5.235369 5.405214 6.608892 6.723515 7.239956 8.526184 3.685931 4.971161 6.134509 5.751071 1.785607 1.774248 0.000000 2.542779 6.413629 6.668770 7.915670 7.106750 4.747619 5.334867 3.905694 3.419454 5.721964 6.485723 3.443079 2.178929 7.173470 5.371587 2.167561 1.093735 5.268439 7.012622 6.229140 4.814335 6.633961 5.357948 6.240955 4.003600 7.387894 6.394785 4.354156 2.508604 7.827218 7.531191 7.527396 0.000000 5.808158 4.037541 7.245409 7.432340 4.636683 2.677685 4.233876 3.719254 2.673962 3.746963 5.576806 4.585299 2.786241 4.667040 2.781527 4.606528 3.834024 2.180058 6.737866 3.459114 1.093959 3.929840 2.165853 3.436140 6.853965 5.869092 5.786156 5.529539 2.689713 5.471306 4.377132 5.279793 4.429398 0.000000 9.751800 4.874968 11.104302 10.680555 2.589251 5.923037 8.203456 7.882371 6.486785 7.135070 9.649022 8.869957 6.184818 7.379619 4.660094 8.630373 7.381776 3.458318 10.435106 2.161343 3.929314 1.093607 3.460636 2.188482 11.057179 9.808125 10.216774 9.916003 5.236233 8.452181 6.855912 7.296573 7.515022 5.023014 0.000000 7.252187 5.819701 9.653669 9.925627 5.307307 5.053966 6.721427 6.072978 4.966457 6.206710 8.038927 6.690454 4.528563 6.976240 4.717114 6.329625 5.304248 3.453272 9.220753 3.935037 2.168270 3.446743 1.094117 2.189229 8.443781 8.302696 8.153297 7.658858 3.978454 7.817317 6.488343 7.507576 5.428622 2.496734 4.365008 0.000000 9.103209 6.134609 11.337282 11.314853 4.554029 6.283870 8.360427 7.806206 6.481447 7.552333 9.784114 8.567459 5.959010 8.075401 5.407221 8.147985 6.906254 3.936697 10.808154 3.433901 3.433192 2.163510 2.185858 1.095652 10.418937 10.001268 10.100228 9.610795 5.064891 9.062671 7.502536 8.320105 6.889729 4.339398 2.519806 2.518975 0.000000 2.133031 8.461092 4.097159 6.285302 10.181840 6.419495 5.182421 4.219955 5.185267 6.394322 5.263777 2.861276 5.146762 7.751436 7.676084 2.773951 4.092419 8.303527 5.214631 9.555701 8.035844 10.365913 8.998747 10.111553 1.107678 6.330993 4.728618 2.358672 6.134647 7.822053 8.512811 8.198020 4.498491 7.247428 11.327542 9.041700 10.920915 0.000000 2.132413 8.675301 4.813532 6.900290 10.313261 6.423760 5.197414 4.215923 5.173456 6.422706 5.273982 2.859164 5.147600 7.790623 7.714103 2.769775 4.095200 8.157157 5.691514 9.496783 7.608917 10.178056 8.458372 9.710082 1.107889 6.222744 4.494850 2.396680 6.141986 7.834692 8.379911 8.444677 4.509518 6.687195 11.206170 8.309428 10.449194 1.808222 0.000000 2.048810 9.573680 5.841187 8.013392 11.012623 7.461230 6.506201 5.358470 6.097622 7.651271 6.719907 3.950503 5.728501 9.080963 8.638286 3.329168 4.429464 9.001687 6.892504 10.225071 8.498179 10.829551 9.237319 10.376765 1.099896 7.745853 6.068379 3.681149 6.596342 9.226366 9.717706 9.602035 4.467588 7.704729 11.793641 9.095291 11.050477 1.805508 1.805565 0.000000 5.877791 7.311336 0.996171 2.401092 9.680201 5.927983 4.033674 4.392739 5.579515 5.069598 3.286203 4.247576 6.449928 5.734538 7.137574 5.342802 6.336182 8.386501 1.972182 9.551706 8.715415 10.783590 10.047442 10.999334 5.396980 4.041120 3.458967 3.617787 7.406018 5.384816 6.786928 5.886012 7.225284 8.049202 11.657102 10.455521 12.031854 4.477446 5.462783 6.269847 0.000000 8.687787 1.629111 8.418064 7.543536 1.027520 3.673219 5.763314 5.889134 4.733434 4.505540 7.068391 7.134171 5.091352 4.437813 2.304753 7.362962 6.466998 2.467302 7.568815 1.946864 3.875590 3.236850 4.645323 4.385421 9.747020 7.150502 7.891656 8.027229 4.575619 5.513923 4.183565 4.017325 7.025132 4.588644 3.584840 5.721264 5.350863 9.694922 9.898501 10.665098 8.839067 0.000000 0.3179865 0.1443500 0.1065359 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= 273 274 274 274 274 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 14398 LenP2D= 45129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.94D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 271 271 271 271 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1163.09407135745 -1162.97985652673 0.114214830725 -1163.43169760734 -0.451841080615 -1163.33141341533 0.100284192008 -1163.54989083665 -0.218477421321 -1163.60553100508 -0.055640168423 -1163.60653335521 -0.001002350136 -1163.60703268100 -0.000499325786 -1163.60713085349 -0.000098172493 -1163.60713836951 -0.000007516014 -1163.60712186451 0.000016504993 -1163.60712190525 -0.000000040735 -1163.60712234668 -0.000000441429 -1163.60712249742 -0.000000150741 -1163.60712254158 -0.000000044160 -1163.60712254439 -0.000000002814 -1163.60712254462 -0.000000000226 -1163.60712254470 -0.000000000078 -1163.60712254466 0.000000000038 -1163.60712254 19 1.160001484572e+03 -7.039229139043e+03 2.554875187142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769683. IVT= 264578 IEndB= 264578 NGot= 4160749568 MDV= 3341554306 LenX= 3341554306 LenY= 3341473209 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33659819e+00 -4.09008589e-01 -7.25232036e-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 8 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 -0.010775805 -0.033542516 0.005295250 -0.013434290 0.063213191 -0.008232839 0.026957885 0.003240442 -0.017024962 -0.014922665 0.001298562 0.038551818 -0.001636349 -0.000289509 0.027855067 -0.037065005 -0.014420319 0.006740669 0.008363473 0.010582729 -0.006627762 0.004457795 -0.028759536 0.004777596 -0.017631583 -0.028125087 0.004202782 0.022613986 0.029572479 -0.007083465 0.006252612 -0.002804626 -0.002325063 0.004797294 0.024048353 -0.004274409 0.000853443 0.001669838 0.000263403 0.002695453 0.008189599 -0.000804656 0.013768369 -0.018502341 0.001316304 0.020132453 0.019564301 -0.004053164 -0.022642061 -0.005613545 0.002031347 0.014792640 -0.017308174 -0.010283808 -0.012789595 -0.002089599 -0.018847894 -0.008278774 -0.004211328 -0.003895132 -0.003518149 -0.001834938 -0.010675827 -0.009562980 -0.004392169 0.012128403 -0.006192797 -0.003987034 -0.013792871 -0.005325822 -0.003959111 0.003524825 0.013790701 -0.014878369 0.001399805 0.003439511 0.004615201 -0.004144719 0.005489008 -0.002415909 -0.004802043 0.006207346 -0.003816585 0.000448588 -0.008088858 0.002296739 0.000054866 0.009030495 -0.002863964 -0.000002555 -0.006611116 0.004914910 -0.001147897 -0.005732866 0.004739427 0.000202536 -0.000518370 -0.004678803 0.000781201 0.003720253 0.001395743 -0.004402946 0.000848354 0.001248925 0.006066027 -0.002553840 -0.001941834 -0.005088778 -0.004784530 -0.003377237 0.001792650 0.004232559 0.007940131 0.002691308 0.003871150 0.006859319 -0.005389341 -0.002349217 -0.005965372 0.000964672 0.003150144 0.002684250 0.010961006 0.014949752 0.011703765 0.000850009 0.063213191 0.012797027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1163.65624674152 -1163.65625877018 -0.000012028665 -1163.65625861435 0.000000155830 -1163.65625888242 -0.000000268072 -1163.65625888454 -0.000000002113 -1163.65625889262 -0.000000008080 -1163.65625889276 -0.000000000145 -1163.65625889280 -0.000000000040 -1163.65625889276 0.000000000045 -1163.65625889 9 1.158182275995e+03 -6.946111947019e+03 2.509425891328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769683. IVT= 264578 IEndB= 264578 NGot= 4160749568 MDV= 3341554306 LenX= 3341554306 LenY= 3341473209 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819992 -18.792521 -18.786197 -18.778090 -18.775233 -14.069069 -10.047364 -10.037400 -9.988698 -9.965481 -9.956417 -9.951426 -9.947967 -9.939081 -9.932563 -9.929567 -9.928992 -9.922088 -9.919657 -9.918240 -9.917711 -9.916551 -9.908332 -9.906570 -9.900588 -1.024263 -0.993511 -0.967864 -0.965781 -0.945002 -0.907261 -0.794870 -0.780903 -0.758276 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2.279673 2.559472 2.137523 1.983647 2.489360 2.239040 2.198163 2.704678 2.504153 2.172143 2.839077 2.506971 2.302837 2.488059 2.818898 2.476422 2.432758 2.485982 2.687619 2.419779 2.534115 2.485151 2.587020 2.563250 2.550756 2.501169 2.662458 2.635489 2.536753 2.762005 2.319979 2.689438 2.667164 2.922662 2.806966 2.783716 2.883998 2.860765 2.856044 2.749081 2.779178 2.784898 2.846566 2.900066 2.879247 2.942977 2.780457 2.812112 2.532404 2.808066 2.764164 2.684879 2.885672 2.853797 2.905018 2.817254 2.799516 2.886042 2.853776 2.876110 2.780621 3.030457 2.744042 3.038694 2.838021 3.061268 2.804776 2.838884 2.756893 2.819551 2.984735 2.968929 4.250537 4.744461 5.125026 5.195793 5.125456 5.375579 57.410109 57.408094 57.399597 57.406158 57.409487 57.390527 57.407423 57.400428 57.414261 57.403667 57.397115 57.388933 57.396046 57.397024 57.404341 57.401517 57.381875 57.393621 57.387858 80.072013 105.854777 105.844231 105.842305 105.846988 105.840993 1.158182275995D+03 PT20460.900S Tue May 9 12:02:08 2017 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 O 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 -0.233210 -0.172108 -0.395135 -0.206378 -0.385653 -0.202211 0.213117 0.173906 0.169399 0.242549 -0.695214 -0.627522 -0.214142 -0.763489 -0.078431 0.353371 -0.423606 0.145261 0.173113 0.147778 -0.329548 -0.365281 -0.259986 -0.200018 -0.563430 0.270473 0.264650 0.251007 0.268537 0.220430 0.256135 0.260205 0.254028 0.254378 0.259528 0.238620 0.238258 0.225264 0.221476 0.251807 0.383025 0.379045 0.00000 -14.06907 -10.04736 -10.03740 -9.98870 -9.96548 -9.95642 -9.95143 -9.94797 -9.93908 -9.93256 -9.92957 -9.92899 -9.92209 -9.91966 -9.91824 -9.91771 -9.91655 -9.90833 -9.90657 -9.90059 -1.02426 -0.99351 -0.96786 -0.96578 -0.94500 -0.90726 -0.79487 -0.78090 -0.75828 -0.71726 -0.70113 -0.69310 -0.68774 -0.68032 -0.65463 -0.61810 -0.60680 -0.58323 -0.56445 -0.55885 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13233 0.85936 0.94514 0.90328 1.02656 1.11127 1.29091 0.20303 0.33347 0.46038 1.13248 0.85923 0.96183 0.90307 1.30826 1.05137 1.02427 0.45924 0.28306 0.33490 1.13239 0.85937 0.95581 0.88503 1.13054 1.16396 1.14604 0.36877 0.40088 0.37443 1.13255 0.85915 0.97945 0.84636 1.16049 1.08845 1.12385 0.41249 0.27332 0.34471 1.13230 0.85943 0.94841 0.89826 1.20013 1.10452 1.15278 0.37232 0.33231 0.39671 1.15918 0.83094 0.82074 0.75630 0.98996 0.97400 1.12480 0.13000 0.12184 0.38730 1.17427 0.81387 0.73722 0.45046 0.87587 0.89146 0.85114 -0.06248 -0.08244 0.19719 1.17430 0.81374 0.74768 0.48768 0.89882 0.91715 0.81107 -0.12922 -0.08469 0.17900 1.17428 0.81385 0.75357 0.34065 0.90196 0.83058 0.87097 -0.00481 -0.03796 0.17445 1.17441 0.81393 0.75937 0.35811 0.83443 0.89660 0.81529 0.01621 -0.07039 0.17946 1.17417 0.81416 0.72160 0.72035 0.87494 0.95806 0.88062 0.11653 0.23330 0.13306 1.17425 0.81397 0.73815 0.58541 0.93496 0.89392 0.82604 0.19763 0.11102 0.28412 1.17433 0.81404 0.74900 0.52666 0.93784 0.89795 0.79668 0.14385 -0.01798 0.22892 1.17414 0.81431 0.72260 0.71441 0.94170 0.86122 0.94683 0.20528 0.15665 0.23052 1.17453 0.81392 0.78857 0.28327 0.88397 0.82461 0.77376 0.09977 0.07113 0.14439 1.17446 0.81396 0.77280 0.32928 0.89226 0.80617 0.83055 -0.11077 0.00715 0.17203 1.17433 0.81411 0.74674 0.57009 0.88478 0.93589 0.80735 0.07654 0.13116 0.23645 1.17424 0.81396 0.74214 0.45365 0.87659 0.88193 0.88381 -0.05989 0.12056 0.00846 1.17473 0.81387 0.81205 0.25053 0.77922 0.79382 0.83288 0.13302 0.07272 0.13213 1.17448 0.81386 0.77543 0.35461 0.95079 0.79045 0.77614 0.01477 0.08902 0.11712 1.17440 0.81395 0.75563 0.55802 0.94627 0.81389 0.84511 0.12035 0.14161 0.13184 1.17434 0.81410 0.75033 0.55080 0.91541 0.84844 0.86765 0.15025 0.13723 0.14039 1.17436 0.81417 0.75006 0.53378 0.89727 0.85107 0.87237 -0.02263 0.21506 0.18680 1.17446 0.81412 0.76080 0.52952 0.92888 0.82282 0.83687 0.10047 0.14398 0.07863 1.17435 0.81432 0.74824 0.68694 0.71584 0.97831 0.94129 0.07046 0.22915 0.17791 0.50817 0.25146 0.50778 0.24618 0.51287 0.21609 0.51399 0.22172 0.51037 0.25750 0.50715 0.25889 0.50285 0.21392 0.51104 0.23680 0.51409 0.20412 0.51018 0.23034 0.51479 0.24781 0.51497 0.24941 0.51170 0.26539 0.51184 0.26794 0.51309 0.24250 0.47279 0.14757 0.44241 0.16624 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 O 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 -0.265731 -0.317725 -0.417226 -0.220809 -0.397165 -0.295065 0.153443 0.184482 0.182454 0.222574 -0.626796 -0.559461 -0.251296 -0.767673 0.142085 0.312116 -0.377444 0.104535 0.205022 0.143313 -0.301070 -0.348931 -0.272316 -0.190536 -0.536796 0.240373 0.246041 0.271041 0.264290 0.232129 0.233959 0.283228 0.252160 0.281791 0.259473 0.237400 0.235621 0.222909 0.220211 0.244406 0.379631 0.391355 0.00000 6.65393796e-01 -1.05769473e+00 -1.29467377e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6913 -2.6884 -3.2907 4.5735 -122.5804 -152.4915 -146.2819 -2.0215 3.1870 -5.1032 17.8708 -12.0402 -5.8306 -2.0215 3.1870 -5.1032 35.6138 -27.2082 -29.3162 -7.2322 -116.0499 -28.3561 17.2532 -7.3779 -40.1487 -2.0008 -7307.1752 -3832.8275 -656.6697 222.7978 429.2358 67.4495 -173.8731 249.7884 -130.4558 -2048.9758 -1498.8067 -740.7734 -58.5480 8.7037 143.2569 0 -1163.6562589 4.528E-9 6.953E-6 13.2865272,-8.9516008,-4.3349264,-1.5029459,2.3694357,-3.7941146 C01 [X(C19H17N1O5)] 0.6653938 -1.0576947 -1.2946738 @ 0.000002524 -0.000000392 -0.000000796 -0.000004987 -0.000007335 -0.000008197 -0.000014967 0.000019235 -0.000007222 -0.000001437 0.000021219 0.000002427 0.000014407 0.000012515 -0.000002425 0.000006657 0.000007163 -0.000018633 0.000010406 -0.000014617 0.000000934 -0.000000386 0.000010538 -0.000006038 -0.000007977 -0.000008851 0.000004490 -0.000008601 0.000008065 0.000002794 -0.000009554 0.000005260 -0.000001818 0.000000729 0.000006209 0.000000519 0.000004346 0.000001127 0.000005521 -0.000000095 -0.000006439 -0.000009562 -0.000003451 0.000009910 0.000014071 0.000007962 0.000001798 0.000008476 -0.000002778 0.000000979 0.000006296 0.000005075 -0.000006220 -0.000005825 0.000008837 -0.000033597 -0.000004445 -0.000003585 -0.000004697 -0.000006685 0.000000284 -0.000003783 0.000001362 0.000000794 0.000001172 0.000003445 -0.000001376 -0.000004014 0.000001602 0.000001960 -0.000003562 -0.000000433 -0.000003664 0.000000671 0.000013735 0.000000031 -0.000004868 -0.000009393 0.000003026 -0.000004666 -0.000001985 0.000003243 0.000000206 0.000002470 -0.000002641 0.000001781 0.000002560 0.000001491 -0.000000990 -0.000008323 -0.000001517 0.000000067 -0.000000749 0.000001802 0.000003190 -0.000006132 0.000001269 0.000001158 0.000005641 0.000000453 -0.000002396 0.000001173 -0.000000002 -0.000000332 -0.000000395 0.000000159 -0.000004849 0.000002812 0.000000123 -0.000003430 0.000002582 0.000002082 0.000003132 0.000004125 0.000001658 -0.000000984 0.000003654 0.000002114 0.000000872 0.000008395 -0.000000507 0.000001207 -0.000002000 -0.000013905 -0.000001450 0.000001973 322.20699999999977 AuxInfo=1/0/N:14,25,23,24,21,22,17,13,12,11,10,16,18,7,8,9,20,19,15,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42OO1OO1ONC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s6s7;s7;s8;s9;s10;s2s6;s1s12;s13s16;s15;s3s4s11;s5s18;s18;s20;s21;s22s23;s1;s11;s11;s12;s13;s14;s14;s14;s17;s21;s22;s23;s24;s25;s25;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000041215 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.20699999999977 0 1 AuxInfo=1/0/N:14,25,23,24,21,22,17,13,12,11,10,16,18,7,8,9,20,19,15,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42OO1OO1ONC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s6s7;s7;s8;s9;s10;s2s6;s1s12;s13s16;s15;s3s4s11;s5s18;s18;s20;s21;s22s23;s1;s11;s11;s12;s13;s14;s14;s14;s17;s21;s22;s23;s24;s25;s25;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24906.inp" -scrdir="/scratch/" chk=000041215-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 000041215 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000133 0.000038 0.119254 0.026612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.725223e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2114.8475144930 284 668 284 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.20699999999977 AuxInfo=1/0/N:14,25,23,24,21,22,17,13,12,11,10,16,18,7,8,9,20,19,15,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42OO1OO1ONC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s6s7;s7;s8;s9;s10;s2s6;s1s12;s13s16;s15;s3s4s11;s5s18;s18;s20;s21;s22s23;s1;s11;s11;s12;s13;s14;s14;s14;s17;s21;s22;s23;s24;s25;s25;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.682480 0.000000 5.324447 6.859859 0.000000 7.157861 5.959059 2.324533 0.000000 8.991786 2.549096 9.229002 8.486980 0.000000 5.620172 2.333673 5.268588 5.037275 4.282092 0.000000 5.095528 4.209995 3.225347 3.294538 6.493818 2.292084 0.000000 3.749514 4.522976 3.600067 4.353206 6.464642 2.302959 1.455584 0.000000 4.206489 3.580351 4.882488 5.293688 5.192045 1.434285 2.327677 1.427971 0.000000 6.039493 2.928916 4.390217 3.829955 5.280965 1.432660 1.392805 2.308525 2.325840 0.000000 5.710057 5.461980 2.419693 2.480642 7.861990 3.763663 1.513241 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2.159856 3.928081 5.701678 5.443455 1.102950 3.103138 6.657816 6.547001 4.483220 4.255838 5.235369 5.405214 6.608892 6.723515 7.239956 8.526183 3.685931 4.971161 6.134508 5.751070 1.785607 1.774248 0.000000 2.542779 6.413629 6.668770 7.915669 7.106750 4.747619 5.334868 3.905694 3.419454 5.721964 6.485723 3.443079 2.178929 7.173470 5.371586 2.167562 1.093735 5.268439 7.012622 6.229140 4.814336 6.633961 5.357948 6.240956 4.003600 7.387894 6.394785 4.354157 2.508604 7.827219 7.531191 7.527395 0.000000 5.808158 4.037542 7.245410 7.432340 4.636683 2.677684 4.233877 3.719254 2.673962 3.746963 5.576806 4.585299 2.786242 4.667040 2.781527 4.606529 3.834025 2.180058 6.737866 3.459114 1.093959 3.929840 2.165854 3.436140 6.853966 5.869092 5.786156 5.529540 2.689713 5.471307 4.377132 5.279793 4.429398 0.000000 9.751801 4.874968 11.104303 10.680555 2.589252 5.923037 8.203457 7.882371 6.486785 7.135070 9.649022 8.869958 6.184818 7.379620 4.660094 8.630374 7.381776 3.458318 10.435106 2.161343 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7.137574 5.342802 6.336182 8.386501 1.972182 9.551706 8.715415 10.783590 10.047442 10.999334 5.396980 4.041119 3.458967 3.617786 7.406017 5.384816 6.786928 5.886011 7.225284 8.049202 11.657102 10.455520 12.031853 4.477446 5.462784 6.269846 0.000000 8.687787 1.629111 8.418064 7.543535 1.027520 3.673219 5.763314 5.889135 4.733434 4.505540 7.068391 7.134172 5.091352 4.437813 2.304753 7.362962 6.466999 2.467302 7.568816 1.946865 3.875590 3.236850 4.645323 4.385421 9.747021 7.150502 7.891656 8.027229 4.575619 5.513922 4.183565 4.017325 7.025132 4.588644 3.584841 5.721264 5.350863 9.694922 9.898501 10.665098 8.839067 0.000000 C19H17NO5 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 0 322.20699999999977 AuxInfo=1/0/N:14,25,23,24,21,22,17,13,12,11,10,16,18,7,8,9,20,19,15,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42OO1OO1ONC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;s6s7;s7;s8;s9;s10;s2s6;s1s12;s13s16;s15;s3s4s11;s5s18;s18;s20;s21;s22s23;s1;s11;s11;s12;s13;s14;s14;s14;s17;s21;s22;s23;s24;s25;s25;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3179865 0.1443500 0.1065359 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 14398 LenP2D= 45129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.94D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 272 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1163.19224317737 -1163.33277520719 -0.140532029819 -1163.44300060107 -0.110225393888 -1162.64157187855 0.801428722521 -1163.58881899313 -0.947247114578 -1163.64691972172 -0.058100728590 -1163.65489933992 -0.007979618204 -1163.65601547710 -0.001116137174 -1163.65609066450 -0.000075187406 -1163.65609894073 -0.000008276225 -1163.65629119105 -0.000192250319 -1163.65629071752 0.000000473528 -1163.65629176837 -0.000001050853 -1163.65629193010 -0.000000161725 -1163.65629201465 -0.000000084548 -1163.65629201942 -0.000000004778 -1163.65629201969 -0.000000000263 -1163.65629201978 -0.000000000088 -1163.65629201976 0.000000000020 -1163.65629202 19 1.158182042147e+03 -6.946111616544e+03 2.509425767884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517645. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 9.38D+02 1.43D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.55D+02 2.26D+00. 126 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.15D+00 7.21D-02. 126 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 6.18D-04 1.34D-03. 100 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.54D-07 3.28D-05. 21 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 2.03D-11 3.52D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 3.56D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 628 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.230 9.061 264.200 9.856 9.873 142.684 617.882 41.135 573.947 57.061 53.256 278.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5172.400S Tue May 9 12:23:53 2017 -18.82000 -18.79252 -18.78619 -18.77809 -18.77523 -14.06907 -10.04736 -10.03740 -9.98870 -9.96548 -9.95641 -9.95143 -9.94798 -9.93908 -9.93257 -9.92957 -9.92900 -9.92208 -9.91967 -9.91824 -9.91771 -9.91657 -9.90834 -9.90658 -9.90059 -1.02426 -0.99351 -0.96787 -0.96578 -0.94500 -0.90726 -0.79488 -0.78091 -0.75828 -0.71726 -0.70113 -0.69310 -0.68774 -0.68032 -0.65463 -0.61810 -0.60680 -0.58323 -0.56445 -0.55886 -0.54996 -0.53120 -0.51051 -0.49651 -0.47861 -0.47094 -0.45443 -0.44552 -0.43912 -0.43480 -0.42593 -0.42079 -0.41527 -0.41325 -0.41043 -0.39925 -0.39838 -0.39424 -0.38297 -0.38125 -0.37373 -0.36641 -0.36047 -0.35943 -0.34968 -0.34819 -0.34482 -0.34338 -0.34096 -0.33526 -0.31715 -0.31556 -0.30860 -0.30318 -0.28470 -0.28274 -0.26148 -0.26073 -0.24883 -0.24071 -0.23843 -0.21177 -0.19398 -0.18762 -0.11182 -0.06311 -0.05322 -0.04142 -0.02774 -0.00702 0.01723 0.02850 0.04398 0.07693 0.08021 0.08739 0.08916 0.09608 0.10427 0.10578 0.10960 0.11610 0.11978 0.12766 0.13032 0.13460 0.13760 0.14019 0.14843 0.15140 0.15465 0.16619 0.16705 0.17065 0.17728 0.18177 0.18932 0.19128 0.19377 0.19947 0.20119 0.20600 0.22376 0.22559 0.23025 0.23267 0.24533 0.24664 0.25284 0.26270 0.26446 0.26984 0.27197 0.28224 0.28352 0.28597 0.28994 0.29371 0.30193 0.31024 0.32307 0.32587 0.32980 0.33589 0.34088 0.34639 0.35180 0.35442 0.36068 0.36431 0.36856 0.37689 0.37741 0.38064 0.38550 0.39073 0.39480 0.39714 0.39892 0.40929 0.41539 0.41923 0.42547 0.43597 0.43865 0.44341 0.45158 0.46151 0.46879 0.47487 0.48144 0.48613 0.50061 0.50257 0.50883 0.52075 0.53032 0.54555 0.55368 0.55994 0.56569 0.58051 0.59019 0.59342 0.60251 0.60847 0.61620 0.62646 0.64360 0.65127 0.68358 0.68865 0.69711 0.70332 0.71222 0.73339 0.73710 0.73999 0.74327 0.76094 0.77166 0.78534 0.79376 0.81171 0.81391 0.83352 0.84205 0.86705 0.87352 0.88899 0.89674 0.91473 0.92895 0.93570 0.94438 0.95635 0.96797 0.97742 0.98368 0.99009 1.00651 1.01249 1.02970 1.03862 1.04946 1.05252 1.06294 1.08632 1.09968 1.10315 1.12023 1.12806 1.13599 1.15306 1.16564 1.16895 1.17446 1.20087 1.20413 1.23587 1.25293 1.26532 1.30872 1.32437 1.33598 1.36130 1.45865 1.47899 1.51540 1.59314 1.65340 1.68440 1.74558 1.80393 22.25375 22.32870 22.42779 22.48223 22.50048 22.51253 22.55160 22.56317 22.58021 22.59027 22.62349 22.63702 22.65578 22.66640 22.68439 22.72050 22.75733 22.76744 22.82175 31.53638 41.43705 41.50884 41.53036 41.53717 41.56351 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 O 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 -0.265736 -0.317766 -0.417206 -0.220801 -0.397188 -0.295115 0.153468 0.184095 0.182426 0.222581 -0.626965 -0.559126 -0.251267 -0.767688 0.142331 0.312200 -0.377384 0.104439 0.205061 0.143336 -0.301130 -0.348959 -0.272256 -0.190557 -0.536787 0.240401 0.246078 0.270929 0.264332 0.232124 0.233961 0.283238 0.252138 0.281815 0.259492 0.237381 0.235620 0.222897 0.220207 0.244406 0.379636 0.391342 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 O O O O O N C C C C C C C C C C C C C C C C C C C -0.265736 -0.317766 -0.037570 -0.220801 -0.005846 -0.295115 0.153468 0.184095 0.182426 0.222581 -0.140486 -0.288198 0.013064 -0.018364 0.142331 0.312200 -0.125246 0.104439 0.205061 0.143336 -0.019316 -0.089467 -0.034876 0.045064 0.150722 0.00000 8.72228682e-01 1.05867479e+00 1.16424568e+00 3.49229795e+02 9.06058413e+00 2.64199759e+02 9.85601267e+00 9.87315977e+00 1.42683864e+02 -4.6419 -0.0006 0.0008 0.0009 3.8122 7.1739 25.2259 31.7940 39.2956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1602 31.7237 39.2904 42.4843 48.0595 68.0934 84.9938 103.6025 110.3331 131.2526 142.6501 164.3170 172.6099 186.8861 209.5238 231.8814 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