Gaussian 09 GINC-KIMIK2020 CBGUSER 000251685 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.20699999999977 0 1 AuxInfo=1/0/N:14,22,18,25,23,24,20,21,11,12,13,7,16,8,15,10,9,17,19,6,4,3,5,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:44OOOO1O1NC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7s8;s2s7;s8;s10s11;s8;s7;s6s13;;s4s6s16;s1;s3s5s15;s16;s16;s2;s20;s21;s23s24;s11;s12;s13;s14;s14;s14;s6;s18;s18;s18;s20;s21;s22;s22;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8841.inp" -scrdir="/scratch/" chk=000251685.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251685 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 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 10 11 11 12 13 13 14 14 14 15 16 16 16 18 18 18 20 20 21 21 22 22 22 23 23 24 24 25 9 18 10 22 19 44 17 19 15 17 32 9 10 14 9 11 13 12 12 26 27 15 28 29 30 31 19 17 20 21 33 34 35 23 36 24 37 38 39 40 25 41 25 42 43 1.3957 1.4503 1.3764 1.4493 1.3743 0.9975 1.2137 1.2077 1.4317 1.4117 1.0203 1.398 1.4205 1.4897 1.4203 1.3998 1.4608 1.3987 1.3969 1.0979 1.0857 1.349 1.1002 1.0995 1.0985 1.1027 1.4978 1.4975 1.4009 1.4009 1.0965 1.0929 1.0934 1.3975 1.0907 1.3978 1.0914 1.0977 1.0937 1.094 1.3993 1.0893 1.3989 1.0894 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 19 15 15 17 9 9 10 9 9 11 1 1 7 2 2 7 8 8 12 10 10 11 8 8 15 7 7 7 29 29 30 6 6 13 17 17 20 4 4 6 1 1 1 33 33 34 3 3 5 16 16 23 16 16 24 2 2 2 38 38 39 20 20 25 21 21 25 23 23 24 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 18 22 44 17 32 32 10 14 14 11 13 13 7 8 8 7 12 12 12 26 26 11 27 27 15 28 28 29 30 31 30 31 31 13 19 19 20 21 21 6 16 16 33 34 35 34 35 35 5 15 15 23 36 36 24 37 37 38 39 40 39 40 40 25 41 41 25 42 42 24 43 43 114.7306 117.7941 111.9732 123.9012 116.0195 120.0788 116.6992 123.0809 120.1967 118.1498 118.4051 123.4245 121.4622 115.6807 122.6578 112.9784 124.9835 122.0379 121.0595 119.835 119.1044 119.3211 121.4562 119.2203 127.2788 113.162 119.4788 111.6229 111.5181 110.865 108.6896 107.2979 106.6248 120.1751 116.149 123.6532 120.5507 118.8045 120.6094 121.731 125.097 113.1631 101.962 111.1797 109.7265 111.0689 111.4553 111.1152 120.2691 110.0701 129.5653 119.5236 120.289 120.1819 119.5263 120.0354 120.4356 101.6616 110.2943 110.4096 111.043 111.0324 111.9518 120.0788 119.8869 120.0338 120.0706 119.8555 120.0727 120.1866 119.8999 119.9127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 9 22 22 10 10 10 44 44 17 17 32 32 15 15 32 32 10 10 14 14 9 9 14 14 9 9 9 10 10 10 11 11 13 13 9 9 13 13 9 9 11 11 2 2 7 7 8 8 26 26 8 8 28 28 6 6 13 13 20 20 21 21 17 17 21 21 17 17 20 20 16 16 36 36 16 16 37 37 20 20 41 41 21 21 42 42 1 1 1 1 1 2 2 2 2 2 3 3 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 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 9 9 18 18 18 10 10 22 22 22 19 19 15 15 15 15 17 17 17 17 9 9 9 9 10 10 10 10 14 14 14 14 14 14 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 15 15 15 15 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 8 33 34 35 7 12 38 39 40 5 15 13 19 13 19 4 16 4 16 1 8 1 8 2 12 2 12 29 30 31 29 30 31 1 7 1 7 12 26 12 26 15 28 15 28 11 27 11 27 10 27 10 27 6 19 6 19 3 5 3 5 4 6 4 6 23 36 23 36 24 37 24 37 25 41 25 41 25 42 25 42 24 43 24 43 23 43 23 43 -72.1167 112.8849 179.0088 60.5726 -62.7508 -176.9861 3.1902 178.4316 -63.7141 60.5399 6.1478 -177.076 -152.5976 29.0715 27.1715 -151.1594 2.5537 -178.4776 -177.2065 1.7622 -177.3424 -2.6973 0.9042 175.5493 -179.4119 0.4178 2.288 -177.8823 -25.7872 96.0029 -145.3505 152.4003 -85.8095 32.8371 178.0666 3.1341 -3.5267 -178.4591 -1.2342 178.3694 -179.555 0.0485 137.2754 -39.4137 -44.4078 138.9031 -178.8391 0.6015 1.3523 -179.2071 -0.9179 179.6289 179.4757 0.0224 -176.9239 1.2761 -0.4209 177.7791 59.8154 -123.7968 -118.4511 57.9367 -118.6271 62.445 59.2221 -119.7058 178.3851 -0.7651 0.5749 -178.5753 -178.6551 0.7538 -0.8071 178.6017 -0.0005 -179.7289 179.1505 -0.5779 0.4652 -179.9385 -178.9412 0.6551 -0.3366 179.9702 179.3914 -0.3018 0.1023 179.7954 -179.4931 0.2 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 264 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 14037 LenP2D= 43288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.26D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00261 0.00562 0.01033 0.01040 0.01210 0.01355 0.01531 0.01543 0.01719 0.01741 0.01797 0.01917 0.01947 0.01973 0.01988 0.02006 0.02030 0.02072 0.02089 0.02093 0.02100 0.02102 0.02104 0.02107 0.02113 0.02119 0.02147 0.02252 0.02393 0.02612 0.02752 0.03372 0.04899 0.06361 0.07154 0.07429 0.09965 0.10041 0.10565 0.10613 0.14839 0.15687 0.15811 0.15901 0.15973 0.15987 0.15998 0.15999 0.16000 0.16000 0.16001 0.16004 0.16009 0.16016 0.16050 0.16054 0.16116 0.16254 0.16569 0.21723 0.21997 0.22073 0.22468 0.22949 0.23495 0.23846 0.24571 0.24608 0.24709 0.24822 0.24991 0.25017 0.25240 0.25332 0.25673 0.26268 0.26843 0.30221 0.32294 0.33031 0.33312 0.33384 0.33739 0.33821 0.33879 0.33938 0.34076 0.34192 0.34274 0.34372 0.34417 0.34564 0.34651 0.34766 0.34831 0.34853 0.34891 0.35008 0.35324 0.36401 0.38327 0.38858 0.40028 0.40696 0.40914 0.41724 0.41896 0.43341 0.44212 0.44490 0.44946 0.45374 0.45742 0.45834 0.46193 0.46252 0.47283 0.47948 0.48452 0.49705 0.50351 0.53579 0.84556 0.88976 1.00063 RFO step: Lambda=-7.58860682D-08. 1 2 3 0.00183795 0.00000146 0.00000000 0.00000091 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.69115 2.79295 2.64761 2.77259 2.64981 1.87906 2.39716 2.37705 2.70912 2.64105 1.93014 2.66714 2.69580 2.86167 2.72712 2.69222 2.75970 2.67742 2.65404 2.06343 2.06640 2.61382 2.07857 2.08193 2.09198 2.08454 2.81005 2.84237 2.68385 2.68063 2.08037 2.09004 2.09297 2.66905 2.07252 2.66420 2.06932 2.07813 2.09120 2.09116 2.67246 2.07030 2.67529 2.07016 2.07060 1.99016 2.05697 1.88634 2.14865 2.05813 2.07157 2.04848 2.13549 2.09884 2.03738 2.03677 2.20901 2.06754 2.06478 2.14969 2.00407 2.16486 2.11422 2.11963 2.07223 2.09078 2.09570 2.11134 2.07611 2.36973 1.94009 1.97038 1.92843 1.94856 1.92360 1.89948 1.90601 1.85596 2.04544 2.01192 2.22360 2.14600 2.05381 2.08306 2.12414 2.14049 2.01840 1.84488 1.94058 1.93159 1.91785 1.92188 1.90649 2.10873 1.94962 2.22409 2.09818 2.10261 2.08116 2.10059 2.06343 2.11913 1.83338 1.94050 1.94078 1.91563 1.91767 1.91445 2.09651 2.09173 2.09486 2.09626 2.09258 2.09434 2.09151 2.09501 2.09659 -1.42046 1.77152 3.10841 1.02792 -1.09427 -3.10950 0.03945 3.11099 -1.10124 1.03746 0.13787 -3.04238 -2.35290 0.85491 0.68164 -2.39374 0.09739 -3.06279 -2.93637 0.18664 -3.12590 -0.03731 -0.01382 3.07477 -3.13867 -0.00420 0.03179 -3.11693 -0.28476 1.83176 -2.39289 2.82649 -1.34018 0.71836 -3.13842 0.05609 -0.00292 -3.09160 -0.03413 3.07204 3.11425 -0.06277 2.97154 -0.07810 -0.17683 3.05672 -3.12474 0.02519 0.02466 -3.10860 -0.00432 3.12910 -3.11012 0.02331 -2.99950 0.06670 0.04900 3.11520 0.46639 -2.71701 -2.60105 0.49873 -2.69879 0.46158 0.41596 -2.70686 3.13309 0.04530 0.01878 -3.06901 -3.13855 -0.00556 -0.02280 3.11019 -0.00087 -3.12874 3.08758 -0.04030 0.00889 -3.13563 -3.12382 0.01485 -0.01320 3.14102 3.11465 -0.01431 0.00921 3.13816 -3.12945 -0.00050 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00007 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00006 0.00006 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00006 0.00003 -0.00002 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 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 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0.00001 0.00006 0.00004 -0.00005 -0.00003 -0.00006 -0.00005 0.00004 -0.00026 0.00008 -0.00022 -0.00001 -0.00015 0.00028 0.00015 0.00041 -0.00010 0.00028 -0.00023 -0.00010 -0.00006 0.00003 0.00007 0.00012 0.00007 -0.00001 -0.00005 -0.00004 -0.00004 -0.00007 -0.00008 0.00000 -0.00006 0.00004 -0.00002 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00005 0.00007 0.00001 0.00001 -0.00006 0.00002 -0.00001 0.00000 -0.00006 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00005 0.00007 -0.00002 0.00002 0.00000 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00009 0.00004 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00002 -0.00009 -0.00008 -0.00004 0.00010 0.00006 0.00007 -0.00013 0.00002 -0.00008 0.00006 0.00010 -0.00004 -0.00005 -0.00003 0.00008 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00007 0.00003 -0.00003 0.00009 -0.00013 -0.00003 0.00010 -0.00009 0.00000 0.00008 -0.00006 -0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00005 0.00001 -0.00005 0.00000 0.00015 -0.00014 0.00003 -0.00004 0.00001 0.00003 0.00000 -0.00004 0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00004 0.00005 -0.00003 -0.00003 0.00006 0.00033 0.00029 -0.00038 -0.00040 -0.00038 -0.00003 -0.00021 -0.00011 -0.00007 -0.00013 -0.00008 0.00010 -0.00068 -0.00081 -0.00086 -0.00099 -0.00001 -0.00041 0.00018 -0.00022 -0.00017 -0.00013 -0.00029 -0.00024 -0.00004 0.00013 0.00007 0.00024 0.00121 0.00139 0.00135 0.00109 0.00128 0.00123 0.00004 -0.00001 0.00004 -0.00001 0.00015 0.00016 0.00015 0.00016 -0.00072 -0.00062 -0.00072 -0.00062 0.00019 0.00013 0.00000 -0.00006 -0.00015 -0.00009 -0.00016 -0.00010 -0.00016 -0.00001 -0.00027 -0.00012 0.00091 0.00110 0.00075 0.00094 -0.00088 -0.00048 -0.00092 -0.00052 -0.00005 -0.00015 -0.00001 -0.00011 0.00005 0.00011 0.00001 0.00007 -0.00001 -0.00001 0.00010 0.00010 0.00001 0.00001 -0.00006 -0.00005 0.00003 0.00007 0.00003 0.00007 -0.00003 -0.00007 -0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00002 0.00001 0.00001 -0.00007 0.00002 0.00004 0.00005 -0.00003 -0.00002 0.00002 -0.00002 0.00003 -0.00005 0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00003 -0.00009 0.00006 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00003 -0.00007 -0.00017 -0.00002 0.00017 0.00006 0.00010 -0.00016 0.00003 -0.00012 0.00008 0.00012 -0.00005 -0.00007 -0.00005 0.00010 -0.00005 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00001 0.00007 -0.00005 -0.00002 0.00009 0.00000 0.00001 0.00016 -0.00022 -0.00005 0.00010 -0.00010 -0.00001 0.00011 -0.00008 -0.00003 0.00001 0.00004 -0.00006 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00016 -0.00016 0.00004 -0.00005 0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 -0.00004 0.00006 -0.00003 -0.00004 0.00008 0.00058 0.00054 -0.00042 -0.00045 -0.00043 -0.00005 -0.00020 -0.00009 -0.00005 -0.00011 -0.00016 -0.00011 -0.00084 -0.00071 -0.00104 -0.00091 -0.00006 0.00005 0.00016 0.00026 -0.00030 -0.00025 -0.00045 -0.00040 0.00001 0.00016 0.00016 0.00031 0.00212 0.00239 0.00233 0.00197 0.00223 0.00218 0.00017 0.00012 0.00009 0.00004 0.00011 0.00014 0.00020 0.00023 -0.00094 -0.00088 -0.00104 -0.00098 0.00022 0.00014 0.00006 -0.00002 -0.00020 -0.00012 -0.00023 -0.00015 -0.00012 -0.00027 -0.00018 -0.00033 0.00089 0.00095 0.00104 0.00109 -0.00047 -0.00058 -0.00064 -0.00075 -0.00015 -0.00022 0.00002 -0.00005 0.00016 0.00019 0.00000 0.00003 -0.00005 -0.00006 0.00002 0.00002 0.00000 -0.00005 -0.00002 -0.00007 0.00006 0.00007 0.00007 0.00008 -0.00004 -0.00005 0.00001 0.00000 2.69120 2.79297 2.64754 2.77260 2.64982 1.87908 2.39709 2.37707 2.70916 2.64111 1.93010 2.66712 2.69582 2.86165 2.72715 2.69217 2.75977 2.67740 2.65405 2.06343 2.06641 2.61377 2.07855 2.08192 2.09198 2.08458 2.81001 2.84240 2.68376 2.68069 2.08038 2.09006 2.09298 2.66905 2.07253 2.66417 2.06933 2.07813 2.09122 2.09116 2.67247 2.07030 2.67528 2.07016 2.07060 1.99012 2.05701 1.88627 2.14848 2.05812 2.07173 2.04855 2.13558 2.09867 2.03741 2.03666 2.20910 2.06766 2.06473 2.14962 2.00402 2.16497 2.11418 2.11963 2.07220 2.09082 2.09572 2.11134 2.07610 2.36980 1.94003 1.97036 1.92852 1.94856 1.92361 1.89964 1.90579 1.85591 2.04553 2.01183 2.22360 2.14611 2.05374 2.08303 2.12415 2.14053 2.01835 1.84488 1.94061 1.93156 1.91786 1.92189 1.90648 2.10874 1.94965 2.22405 2.09818 2.10277 2.08100 2.10063 2.06338 2.11914 1.83342 1.94048 1.94077 1.91565 1.91767 1.91442 2.09655 2.09172 2.09483 2.09625 2.09254 2.09440 2.09147 2.09497 2.09667 -1.41988 1.77206 3.10799 1.02747 -1.09470 -3.10955 0.03925 3.11089 -1.10130 1.03735 0.13772 -3.04249 -2.35373 0.85421 0.68060 -2.39464 0.09733 -3.06274 -2.93621 0.18690 -3.12619 -0.03756 -0.01427 3.07436 -3.13866 -0.00404 0.03195 -3.11662 -0.28264 1.83415 -2.39055 2.82845 -1.33795 0.72054 -3.13825 0.05621 -0.00284 -3.09156 -0.03402 3.07218 3.11445 -0.06254 2.97059 -0.07898 -0.17787 3.05574 -3.12452 0.02533 0.02472 -3.10861 -0.00451 3.12898 -3.11034 0.02315 -2.99962 0.06643 0.04882 3.11487 0.46729 -2.71607 -2.60001 0.49982 -2.69926 0.46100 0.41531 -2.70760 3.13294 0.04509 0.01879 -3.06906 -3.13839 -0.00537 -0.02280 3.11022 -0.00092 -3.12880 3.08760 -0.04028 0.00890 -3.13567 -3.12384 0.01478 -0.01314 3.14110 3.11472 -0.01423 0.00917 3.13811 -3.12944 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000015 0.007904 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.364461e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 10 11 11 12 13 13 14 14 14 15 16 16 16 18 18 18 20 20 21 21 22 22 22 23 23 24 24 25 9 18 10 22 19 44 17 19 15 17 32 9 10 14 9 11 13 12 12 26 27 15 28 29 30 31 19 17 20 21 33 34 35 23 36 24 37 38 39 40 25 41 25 42 43 1.4241 1.478 1.4011 1.4672 1.4022 0.9944 1.2685 1.2579 1.4336 1.3976 1.0214 1.4114 1.4266 1.5143 1.4431 1.4247 1.4604 1.4168 1.4045 1.0919 1.0935 1.3832 1.0999 1.1017 1.107 1.1031 1.487 1.5041 1.4202 1.4185 1.1009 1.106 1.1076 1.4124 1.0967 1.4098 1.095 1.0997 1.1066 1.1066 1.4142 1.0956 1.4157 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 10 19 15 15 17 9 9 10 9 9 11 1 1 7 2 2 7 8 8 12 10 10 11 8 8 15 7 7 7 29 29 30 6 6 13 17 17 20 4 4 6 1 1 1 33 33 34 3 3 5 16 16 23 16 16 24 2 2 2 38 38 39 20 20 25 21 21 25 23 23 24 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 18 22 44 17 32 32 10 14 14 11 13 13 7 8 8 7 12 12 12 26 26 11 27 27 15 28 28 29 30 31 30 31 31 13 19 19 20 21 21 6 16 16 33 34 35 34 35 35 5 15 15 23 36 36 24 37 37 38 39 40 39 40 40 25 41 41 25 42 42 24 43 43 114.0277 117.8559 108.0794 123.1085 117.9224 118.692 117.3695 122.3544 120.2544 116.7332 116.6986 126.5672 118.4614 118.3032 123.1682 114.8249 124.0376 121.1361 121.4459 118.73 119.7931 120.0748 120.9709 118.9526 135.7756 111.1587 112.8947 110.491 111.6443 110.2141 108.8321 109.2064 106.3388 117.1948 115.2747 127.4032 122.9567 117.6749 119.3508 121.7042 122.6408 115.6459 105.7041 111.1872 110.672 109.8846 110.1157 109.234 120.8211 111.7047 127.4311 120.2168 120.4708 119.2416 120.3552 118.2256 121.4174 105.045 111.1825 111.1985 109.7575 109.8741 109.69 120.1211 119.8475 120.0268 120.107 119.8961 119.9967 119.8346 120.0355 120.1259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 9 9 9 22 22 10 10 10 44 44 17 17 32 32 15 15 32 32 10 10 14 14 9 9 14 14 9 9 9 10 10 10 11 11 13 13 9 9 13 13 9 9 11 11 2 2 7 7 8 8 26 26 8 8 28 28 6 6 13 13 20 20 21 21 17 17 21 21 17 17 20 20 16 16 36 36 16 16 37 37 20 20 41 41 21 21 42 1 1 1 1 1 2 2 2 2 2 3 3 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 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 9 9 18 18 18 10 10 22 22 22 19 19 15 15 15 15 17 17 17 17 9 9 9 9 10 10 10 10 14 14 14 14 14 14 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 15 15 15 15 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 8 33 34 35 7 12 38 39 40 5 15 13 19 13 19 4 16 4 16 1 8 1 8 2 12 2 12 29 30 31 29 30 31 1 7 1 7 12 26 12 26 15 28 15 28 11 27 11 27 10 27 10 27 6 19 6 19 3 5 3 5 4 6 4 6 23 36 23 36 24 37 24 37 25 41 25 41 25 42 25 42 24 43 24 43 23 43 23 -81.3863 101.5006 178.0988 58.8953 -62.6971 -178.1613 2.2603 178.2463 -63.0967 59.442 7.8996 -174.3157 -134.8111 48.9828 39.0551 -137.151 5.58 -175.485 -168.2415 10.6935 -179.1008 -2.1375 -0.792 176.1713 -179.8325 -0.2407 1.8214 -178.5868 -16.3155 104.952 -137.1023 161.9458 -76.7867 41.159 -179.8184 3.2139 -0.1676 -177.1354 -1.9553 176.0151 178.4332 -3.5964 170.2565 -4.4747 -10.1318 175.137 -179.0342 1.4435 1.4129 -178.1094 -0.2474 179.2845 -178.1966 1.3353 -171.8586 3.8219 2.8075 178.4879 26.7224 -155.6735 -149.0289 28.5752 -154.6293 26.4467 23.8325 -155.0915 179.5129 2.5958 1.0758 -175.8414 -179.8256 -0.3185 -1.3063 178.2008 -0.0497 -179.2639 176.9053 -2.3089 0.5095 -179.6583 -178.9816 0.8506 -0.7565 179.9674 178.4563 -0.8198 0.5278 179.8032 -179.3043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.20699999999977 AuxInfo=1/0/N:14,22,18,25,23,24,20,21,11,12,13,7,16,8,15,10,9,17,19,6,4,3,5,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:44OOOO1O1NC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7s8;s2s7;s8;s10s11;s8;s7;s6s13;;s4s6s16;s1;s3s5s15;s16;s16;s2;s20;s21;s23s24;s11;s12;s13;s14;s14;s14;s6;s18;s18;s18;s20;s21;s22;s22;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.768712 0.000000 5.293568 7.250818 0.000000 6.698657 9.063585 3.023852 0.000000 5.443491 6.275138 2.240617 3.208978 0.000000 4.684095 7.942327 2.900269 2.295328 3.499717 0.000000 2.437038 2.332097 5.934782 7.655268 5.407389 6.125072 0.000000 2.384015 4.176660 3.996467 5.226922 3.337716 3.805172 2.472749 0.000000 1.395733 3.607969 4.986505 6.486613 4.650676 4.798689 1.397962 1.420318 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0.50663 0.19796 0.51873 0.23307 0.51225 0.26021 0.51056 0.24513 0.51123 0.25884 0.50655 0.23529 0.49351 0.18771 0.51593 0.25083 0.51951 0.23965 0.51928 0.26527 0.51663 0.21983 0.51532 0.22563 0.51452 0.24341 0.51689 0.25857 0.51619 0.25606 0.51847 0.24594 0.51834 0.24547 0.51830 0.24613 0.46984 0.15030 1.0084 3.8643 -0.2031 3.9989 -110.4303 -138.5664 -142.8344 -15.5845 5.5327 6.1511 20.1801 -7.9560 -12.2240 -15.5845 5.5327 6.1511 -14.2177 8.6421 -58.0239 43.3886 -1.5072 16.2272 -39.4249 -17.8416 -50.2563 -10.4073 -12254.2783 -1978.1290 -706.4974 -1058.0828 253.3945 -206.1829 265.6597 161.1968 172.6579 -2715.7582 -2345.8297 -461.5946 -34.0421 116.3003 -121.4697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:14,22,18,25,23,24,20,21,11,12,13,7,16,8,15,10,9,17,19,6,4,3,5,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:44OOOO1O1NC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7s8;s2s7;s8;s10s11;s8;s7;s6s13;;s4s6s16;s1;s3s5s15;s16;s16;s2;s20;s21;s23s24;s11;s12;s13;s14;s14;s14;s6;s18;s18;s18;s20;s21;s22;s22;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.818775 0.000000 6.362355 8.335981 0.000000 6.464378 9.356094 2.945114 0.000000 5.710353 6.642073 2.314283 3.726860 0.000000 4.677808 8.087320 2.685712 2.329333 3.638497 0.000000 2.436356 2.382499 7.015739 7.678624 5.700451 6.163921 0.000000 2.461611 4.256702 4.576282 5.247596 3.407975 3.840752 2.510644 0.000000 1.424097 3.670224 5.912448 6.389206 4.848695 4.795740 1.411391 1.443130 0.000000 3.726141 1.401056 7.017640 7.975433 5.391749 6.690213 1.426556 2.857731 2.424529 0.000000 3.740997 3.753008 4.666812 5.740717 2.957618 4.705517 2.858439 1.424661 2.441718 2.444231 0.000000 4.232332 2.488488 5.976244 7.120895 4.164370 6.077546 2.476421 2.467760 2.808314 1.416828 1.404455 0.000000 2.774955 5.709488 3.668474 3.997577 3.136265 2.404345 3.797633 1.460372 2.471660 4.313625 2.577085 3.845279 0.000000 2.900648 2.778308 8.390275 8.927247 7.193514 7.293687 1.514329 3.904807 2.563747 2.550514 4.372119 3.859059 5.028615 0.000000 4.104102 6.831237 2.391586 2.852061 2.463180 1.433607 5.101884 2.634561 3.828107 5.434474 3.310419 4.701335 1.383176 6.384304 0.000000 6.743779 10.504693 4.033126 2.435111 5.552855 2.456675 8.506200 6.249641 7.106901 9.107161 7.107308 8.492804 4.795703 9.532767 3.813830 0.000000 5.885444 9.242039 2.922440 1.268522 4.104487 1.397584 7.374639 5.000338 6.011221 7.841418 5.732502 7.129571 3.594186 8.526027 2.489436 1.504118 0.000000 1.477965 5.424244 7.202653 6.723644 6.439345 5.257112 3.184663 3.386064 2.434433 4.457681 4.591660 5.028525 3.568193 3.353210 4.825670 7.045240 6.248996 0.000000 5.320189 7.124963 1.402220 2.929295 1.257880 2.467147 5.808799 3.337709 4.733811 5.786986 3.392333 4.745258 2.573532 7.225441 1.487013 4.415139 3.021927 6.095172 0.000000 6.885068 10.824798 4.484250 3.691695 6.258059 2.936429 8.762973 6.642570 7.375441 9.449884 7.585901 8.933602 5.209481 9.687058 4.338529 1.420230 2.569752 7.345604 5.026081 0.000000 7.791490 11.583424 5.100315 2.893191 6.484109 3.701017 9.586643 7.347264 8.189850 10.188899 8.175396 9.558717 5.914316 10.595635 4.960261 1.418530 2.501310 7.884044 5.464871 2.450357 0.000000 6.143404 1.467189 8.754166 9.986559 6.899174 8.910483 3.732075 5.155862 4.880434 2.456943 4.286315 2.882691 6.605265 4.242504 7.562385 11.340354 9.999981 6.771235 7.584198 11.716860 12.410376 0.000000 8.011390 12.136457 5.799969 4.865914 7.649415 4.330244 10.015722 7.986767 8.629259 10.773417 8.975644 10.311324 6.557772 10.847992 5.742889 2.455808 3.855052 8.389006 6.422985 1.412400 2.826493 13.070192 0.000000 8.798152 12.813824 6.287782 4.290808 7.833830 4.878652 10.739655 8.578266 9.330855 11.423396 9.476016 10.854133 7.127172 11.662027 6.223324 2.453809 3.808143 8.859544 6.770224 2.827353 1.409832 13.691805 2.448728 0.000000 8.896704 13.069283 6.589064 5.109381 8.347372 5.133907 10.935070 8.861682 9.528152 11.690591 9.834439 11.196118 7.405546 11.778110 6.554338 2.836858 4.339890 9.088143 7.182816 2.449405 2.448304 13.998023 1.414206 1.415702 0.000000 4.625465 4.647092 3.966881 5.222433 1.999756 4.523070 3.949791 2.171973 3.434163 3.432702 1.091921 2.165349 2.828565 5.463696 3.091122 6.821252 5.381697 5.429169 2.716754 7.393140 7.845187 4.936282 8.803959 9.184281 9.612597 0.000000 5.325530 2.772906 6.341150 7.655065 4.370686 6.821618 3.470090 3.447467 3.901476 2.190358 2.157568 1.093492 4.729854 4.739577 5.402555 9.200403 7.788149 6.084065 5.170996 9.689195 10.239689 2.570372 11.086035 11.567274 11.954278 2.476458 0.000000 2.216701 6.111737 4.412538 4.299895 4.187156 2.480762 3.932522 2.121823 2.521203 4.765100 3.467530 4.585740 1.099929 4.907214 2.075279 4.629004 3.677567 2.881761 3.490378 4.924937 5.719651 7.175763 6.173049 6.820037 7.016145 3.877771 5.563243 0.000000 2.455229 3.838586 8.429835 8.844807 7.500606 7.057737 2.162177 4.107456 2.678702 3.443761 4.872629 4.622033 4.976428 1.101711 6.335570 9.174932 8.309096 2.908770 7.347598 9.219567 10.241002 5.297807 10.296959 11.216114 11.241807 5.946991 5.588611 4.632187 0.000000 3.490636 2.985425 9.075943 9.365739 7.724688 7.905644 2.180681 4.506456 3.207002 2.995767 4.905839 4.309066 5.627702 1.107030 6.994160 10.082315 9.053713 3.492065 7.836163 10.341076 11.051009 4.382228 11.494131 12.132188 12.336791 5.972568 5.106938 5.483281 1.796291 0.000000 3.814400 2.524157 8.933865 9.745361 7.730164 8.050561 2.159717 4.584821 3.365711 2.739252 4.843770 4.110398 5.784516 1.103091 7.091318 10.345768 9.330291 4.422527 7.819182 10.426909 11.468940 3.882563 11.591906 12.533095 12.590365 5.916726 4.842925 5.750027 1.797266 1.769007 0.000000 4.405106 8.225002 3.431978 3.222858 4.477190 1.021384 6.158709 4.066796 4.774770 6.853790 5.116875 6.418670 2.660031 7.136906 2.114193 2.588439 2.089767 5.040877 3.299714 2.609389 3.910996 9.158794 3.923894 4.884140 4.891158 5.109950 7.250812 2.376914 6.758387 7.804544 7.878871 0.000000 2.068121 6.360880 7.707705 7.073999 7.219438 5.510738 4.095526 4.260990 3.334696 5.440752 5.556626 6.048449 4.196011 4.029012 5.345409 7.036489 6.459374 1.100886 6.724425 7.206211 7.832056 7.749654 8.109369 8.665324 8.790793 6.363532 7.120361 3.299233 3.327220 4.188069 5.035794 5.121197 0.000000 2.142237 4.940839 8.036568 7.627708 7.030730 6.259568 2.967517 3.872782 2.721941 4.204884 4.859450 5.000428 4.376331 2.804128 5.688877 8.104951 7.245856 1.106000 6.847809 8.441301 8.916179 6.312502 9.493865 9.913671 10.178035 5.783035 6.003887 3.851836 2.512288 2.641194 3.891938 6.099173 1.806502 0.000000 2.137004 5.800695 6.740405 5.937419 5.912008 4.777892 3.664179 3.267193 2.743320 4.727907 4.423281 5.036500 3.240368 4.140941 4.361431 6.469411 5.603550 1.107554 5.596067 6.963572 7.195464 7.031130 8.039917 8.236974 8.618572 5.105677 6.036868 2.636938 3.886847 4.189192 5.226005 4.729170 1.810331 1.804710 0.000000 6.377664 10.192504 4.094358 4.015064 5.907453 2.678711 8.170948 6.114747 6.824265 8.842085 7.047839 8.353728 4.752020 9.086505 3.946421 2.190797 2.812964 7.034098 4.649745 1.096730 3.448410 11.077198 2.170499 3.922918 3.437151 6.904129 9.113863 4.507541 8.617947 9.823985 9.748914 2.162332 6.929859 8.118524 6.780489 0.000000 7.966817 11.529559 5.197153 2.564279 6.290482 3.981770 9.623760 7.360326 8.260370 10.146519 8.088569 9.456658 5.993372 10.685254 5.039946 2.163475 2.660487 7.947550 5.423546 3.432387 1.095038 12.298383 3.921130 2.190028 3.449943 7.696998 10.081985 5.894156 10.415897 11.058302 11.592338 4.404427 7.992332 8.919293 7.140955 4.340694 0.000000 6.866011 2.049297 9.833143 11.052127 7.998489 9.927971 4.430540 6.136213 5.701945 3.329727 5.352818 3.954129 7.594324 4.608027 8.602847 12.360576 11.041334 7.427061 8.669563 12.705732 13.434752 1.099699 14.042410 14.701621 14.985271 6.032732 3.664456 8.094291 5.668341 4.626799 4.068130 10.130185 8.359454 6.852480 7.772306 12.049351 13.332106 0.000000 6.443310 2.133213 8.670412 9.738515 6.637819 8.907514 4.120505 5.229834 5.128384 2.793091 4.227736 2.879186 6.642526 4.796603 7.524729 11.286002 9.887634 6.927231 7.449064 11.790730 12.273124 1.106617 13.166810 13.597068 14.011656 4.736872 2.355600 7.281942 5.867232 4.785061 4.643105 9.264248 7.967598 6.466370 7.022975 11.229834 12.065439 1.804631 0.000000 6.394273 2.133394 8.349022 9.883922 6.596579 8.767203 4.086087 5.174139 5.087624 2.767618 4.186901 2.858526 6.571318 4.752471 7.405667 11.210026 9.874947 7.217917 7.289060 11.522067 12.338720 1.106594 12.881564 13.613656 13.865751 4.713907 2.377018 7.230383 5.722854 5.106451 4.322607 9.021526 8.175807 6.899457 7.477978 10.822691 12.273411 1.805903 1.809516 0.000000 8.366218 12.522330 6.387872 5.820817 8.315027 5.002264 10.393352 8.483048 9.041945 11.190412 9.498413 10.792381 7.104463 11.148103 6.366904 3.447182 4.742176 8.835700 7.065597 2.176081 3.921898 13.481107 1.095553 3.442120 2.179635 9.380496 11.585495 6.677662 10.535350 11.854215 11.830917 4.446482 8.485849 9.939434 8.609139 2.493700 5.016396 14.424950 13.658749 13.251222 0.000000 9.662819 13.665229 7.165011 4.955051 8.617018 5.829446 11.602113 9.450715 10.200492 12.279123 10.324450 11.698081 8.017086 12.517436 7.123308 3.445094 4.675111 9.609649 7.621788 3.922828 2.174238 14.533599 3.441711 1.095484 2.180601 10.007466 12.392354 7.710840 12.081452 12.928252 13.422404 5.896255 9.402965 10.635153 8.926941 5.018234 2.526747 15.545270 14.386191 14.491696 4.347839 0.000000 9.821287 14.087544 7.629837 6.181316 9.433597 6.205957 11.921210 9.903514 10.518776 12.717121 10.902644 12.256267 8.452623 12.708421 7.631634 3.932573 5.435491 9.981141 8.264460 3.441886 3.441138 15.041863 2.179862 2.182181 1.095715 10.697104 13.027379 8.016681 12.123315 13.267079 13.516666 5.906142 9.607288 11.069292 9.544844 4.339582 4.358991 16.018194 15.075232 14.909238 2.510907 2.513331 0.000000 7.174718 8.693614 0.994357 3.455889 2.363257 3.639740 7.597204 5.200916 6.592541 7.431112 5.042886 6.268285 4.461080 9.023910 3.242270 4.777041 3.698068 8.012200 1.954577 5.286193 5.705232 8.955763 6.538887 6.881967 7.248803 4.187654 6.469672 5.293963 9.152907 9.689777 9.519318 4.420311 8.580933 8.790177 7.518482 4.951692 5.700651 10.041671 8.806512 8.491157 7.133463 7.690854 8.266811 0.000000 0.4761534 0.0875891 0.0776898 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= 271 271 271 272 272 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 13952 LenP2D= 42884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.03D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 270 270 270 270 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1164.30920632968 -1164.22604628186 0.083160047815 -1164.58022460051 -0.354178318652 -1164.69848469677 -0.118260096261 -1164.77410246993 -0.075617773160 -1164.77809436247 -0.003991892535 -1164.77904117501 -0.000946812544 -1164.77915296336 -0.000111788342 -1164.77917501794 -0.000022054582 -1164.77933660562 -0.000161587683 -1164.77933600872 0.000000596905 -1164.77933716315 -0.000001154438 -1164.77933728796 -0.000000124804 -1164.77933733230 -0.000000044339 -1164.77933733514 -0.000000002847 -1164.77933733536 -0.000000000220 -1164.77933733534 0.000000000026 -1164.77933733540 -0.000000000063 -1164.77933734 18 1.160498830687e+03 -6.862952893739e+03 2.466867684670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.96721770e-01 1.52035199e+00 -7.98896751e-02 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 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 1 1 -0.003791902 -0.001299276 -0.011960087 0.010766065 0.003005698 -0.002503756 -0.014785633 0.000578000 -0.027185245 0.010112758 -0.069112621 0.022954802 0.035221254 -0.039683411 0.043029234 0.004586029 -0.004510720 -0.005465472 -0.003446222 -0.004966347 0.004301275 -0.002415659 0.000700667 -0.001020960 -0.002115889 -0.007961552 0.002560397 -0.004470899 0.009996806 -0.004230723 -0.003256855 -0.013831152 0.008675132 0.002570750 -0.005173149 0.002575955 0.012175178 0.013774492 0.004904419 0.007058979 0.003942202 -0.011194037 -0.020927398 -0.006108826 0.006913262 0.009617374 -0.004992682 0.001722443 0.000945046 0.068799004 -0.022245016 -0.006595379 0.003700278 -0.009969909 -0.026238911 0.028339134 -0.025973351 0.005158725 0.002297657 -0.007339441 -0.000280734 -0.004200357 0.008275066 0.008413792 0.008620667 -0.005977696 -0.004304892 0.003837754 -0.009088797 -0.004982219 -0.000125233 0.009267357 -0.010427175 0.005050949 -0.001583234 0.002332625 0.003984619 -0.001721319 0.002480086 -0.003894087 0.002402971 -0.005526539 -0.001907842 -0.003352793 -0.003175550 0.002019154 -0.000443643 0.003344919 0.004550331 0.002416506 0.000409197 -0.000471656 0.001707951 -0.004108622 0.001163014 0.001381212 0.000270680 0.009022160 0.003200754 0.006034670 0.005353267 0.002214881 -0.001610202 0.003791741 0.009204724 0.002373595 -0.000562722 -0.002649656 0.001471596 -0.001220963 0.001752706 0.004199235 -0.006604227 0.003113345 0.000760559 -0.004079767 0.007840295 -0.000804890 -0.008521206 -0.000767648 -0.001642749 0.001283313 -0.003765113 -0.002407408 0.000494031 0.003344020 -0.003697286 0.001609076 -0.000305789 0.000709904 0.003313783 0.004984981 0.069112621 0.012972994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.80530112206 -1164.80531590173 -0.000014779665 -1164.80531498094 0.000000920787 -1164.80531603930 -0.000001058357 -1164.80531605744 -0.000000018139 -1164.80531606449 -0.000000007054 -1164.80531606466 -0.000000000166 -1164.80531606468 -0.000000000020 -1164.80531606468 0.000000000001 -1164.80531606 9 1.159219124558e+03 -6.802555002225e+03 2.437411748793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 -18.803678 -18.798095 -18.783809 -18.757351 -18.732087 -14.035819 -10.033141 -10.001382 -9.972632 -9.964487 -9.960343 -9.958433 -9.949819 -9.924897 -9.923583 -9.921725 -9.920297 -9.920133 -9.917503 -9.917070 -9.914519 -9.912029 -9.908555 -9.903438 -9.889841 -1.006921 -0.978816 -0.958252 -0.946003 -0.924376 -0.856463 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0.94506 0.90105 1.00105 1.13947 1.28913 0.20546 0.31564 0.46909 1.13237 0.85936 0.95405 0.89506 1.18028 1.03606 1.22723 0.40347 0.25365 0.47107 1.13252 0.85917 0.97329 0.86668 1.30720 1.03524 1.03206 0.43749 0.33818 0.26648 1.13252 0.85917 0.97167 0.87027 1.09665 1.23975 1.04439 0.31380 0.39155 0.34984 1.15914 0.83110 0.81905 0.76060 0.96655 1.09778 1.05356 0.15926 0.36750 0.28588 1.17432 0.81385 0.74694 0.43031 0.90661 0.88928 0.80917 -0.08107 -0.06316 0.20336 1.17430 0.81386 0.74909 0.44682 0.89805 0.90248 0.82015 -0.11285 -0.25014 0.17428 1.17446 0.81371 0.76190 0.40997 0.89802 0.80841 0.81221 0.10027 0.03686 0.19877 1.17446 0.81382 0.77336 0.36747 0.75598 0.95098 0.81933 -0.03113 -0.01902 0.17925 1.17438 0.81387 0.75261 0.60512 0.92285 0.93242 0.75549 0.06108 0.15429 0.20985 1.17429 0.81405 0.74331 0.54892 0.92762 0.90444 0.81425 0.09957 0.12957 0.26672 1.17438 0.81386 0.74982 0.60769 0.91956 0.93815 0.74891 0.02006 0.16351 0.25354 1.17417 0.81432 0.72132 0.72988 0.93165 0.88612 0.91984 0.21674 0.18848 0.22516 1.17431 0.81405 0.75123 0.35664 0.83833 0.88015 0.86278 -0.08757 -0.10444 0.19401 1.17436 0.81390 0.75365 0.47107 0.88999 0.79491 0.91939 -0.03741 0.19594 -0.24725 1.17453 0.81399 0.79100 0.24768 0.88753 0.78032 0.82053 0.09665 0.12382 0.09422 1.17438 0.81430 0.74669 0.69237 0.97006 0.82831 0.82566 0.20483 0.13468 0.13561 1.17462 0.81377 0.80062 0.27444 0.78150 0.89988 0.75687 0.09093 0.14777 0.14407 1.17439 0.81402 0.75123 0.56298 0.91132 0.77800 0.92091 0.14324 0.22835 0.08841 1.17440 0.81402 0.75550 0.56107 0.89461 0.75890 0.95127 0.05368 0.19535 0.19200 1.17435 0.81430 0.74884 0.68883 0.87932 0.79557 0.95988 0.17715 0.11093 0.18562 1.17442 0.81414 0.75570 0.52090 0.89443 0.77212 0.93771 0.00462 0.21810 0.14060 1.17442 0.81414 0.75589 0.52746 0.91030 0.77133 0.92322 0.09144 0.21712 0.04027 1.17444 0.81416 0.75841 0.52517 0.91679 0.76751 0.91177 0.14846 0.22874 -0.01749 0.50439 0.17931 0.51518 0.24112 0.50999 0.23946 0.50841 0.24220 0.50714 0.26271 0.50676 0.24348 0.49400 0.19358 0.51358 0.25176 0.51375 0.25123 0.51227 0.25898 0.51599 0.25025 0.51033 0.21677 0.51282 0.24142 0.51150 0.26267 0.51120 0.26202 0.51561 0.25434 0.51544 0.25236 0.51546 0.25234 0.47342 0.14673 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 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 H H -0.300443 -0.257632 -0.412607 -0.248312 -0.269614 -0.500418 0.170369 0.383956 -0.014577 0.215503 -0.381958 -0.422740 -0.389465 -0.807676 0.320519 0.271452 0.169722 -0.526893 0.115531 -0.372830 -0.350816 -0.534793 -0.232739 -0.225587 -0.227956 0.316307 0.243703 0.250546 0.249396 0.230151 0.249755 0.312412 0.234652 0.235023 0.228747 0.233764 0.272892 0.245758 0.225828 0.226776 0.230047 0.232199 0.232198 0.379850 0.00000 7.38184942e-01 1.00634891e+00 -8.39625962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8763 2.5579 -2.1341 3.8233 -105.1388 -135.0535 -150.9755 -12.6812 9.8569 7.3701 25.2505 -4.6642 -20.5862 -12.6812 9.8569 7.3701 29.2638 -39.9396 -95.5957 16.7841 -25.9213 -19.4998 -33.3410 5.6169 -24.3255 1.8521 -12022.2753 -1998.1864 -719.9167 -1071.6512 302.4885 -15.5517 241.3546 263.5252 223.8995 -2772.5506 -2470.6870 -544.7606 51.8824 103.8808 -112.9128 0 -1164.8053161 4.37E-9 2.542E-5 18.7731145,-3.4677427,-15.3053718,-9.4281915,7.3283758,5.4795057 C01 [X(C19H19N1O5)] 0.7381849 1.0063489 -0.839626 @ -0.000015111 -0.000011909 -0.000001191 -0.000053859 0.000010923 -0.000004354 -0.000005231 0.000009900 0.000006919 -0.000014157 0.000042734 -0.000059092 0.000010676 -0.000010611 0.000036211 -0.000046024 0.000016978 -0.000014915 -0.000024281 -0.000022084 0.000014853 0.000056552 -0.000070297 0.000016943 -0.000010451 0.000040195 -0.000024140 0.000073585 -0.000001400 0.000013855 -0.000020212 0.000035451 -0.000010233 -0.000003347 0.000018235 -0.000005579 -0.000046823 0.000012608 0.000005587 0.000000135 -0.000004001 -0.000005105 0.000059647 0.000002993 0.000003347 -0.000009678 0.000031810 -0.000082734 0.000045144 -0.000077226 0.000084483 -0.000004219 0.000006842 -0.000002747 -0.000042915 0.000025326 -0.000044260 0.000050524 -0.000036653 0.000086352 -0.000041789 0.000002075 0.000004447 0.000025181 -0.000003139 0.000004700 -0.000032371 0.000008064 0.000001967 0.000022070 -0.000009374 0.000009093 0.000000217 0.000001482 -0.000019441 0.000011873 0.000004793 0.000004337 -0.000003000 -0.000001111 0.000006990 0.000006355 -0.000008307 0.000002136 0.000004092 -0.000001778 -0.000003225 0.000008848 -0.000004935 -0.000001388 -0.000005673 0.000004522 -0.000011459 0.000012379 -0.000009841 0.000005678 0.000000334 0.000000193 -0.000006182 0.000000269 0.000000528 0.000000781 -0.000001215 0.000001755 -0.000004599 -0.000018746 0.000010467 -0.000023803 0.000003079 0.000002539 0.000000826 -0.000002007 0.000001064 0.000002144 -0.000003914 0.000002377 0.000003175 -0.000003104 0.000002032 0.000006132 0.000004289 -0.000007592 -0.000003101 0.000005245 -0.000000963 0.000002583 0.000002793 -0.000008642 -0.000008824 0.000004838 -0.000006023 0.000012833 322.20699999999977 AuxInfo=1/0/N:14,22,18,25,23,24,20,21,11,12,13,7,16,8,15,10,9,17,19,6,4,3,5,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:44OOOO1O1NC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7s8;s2s7;s8;s10s11;s8;s7;s6s13;;s4s6s16;s1;s3s5s15;s16;s16;s2;s20;s21;s23s24;s11;s12;s13;s14;s14;s14;s6;s18;s18;s18;s20;s21;s22;s22;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000251685 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.20699999999977 0 1 AuxInfo=1/0/N:14,22,18,25,23,24,20,21,11,12,13,7,16,8,15,10,9,17,19,6,4,3,5,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:44OOOO1O1NC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7s8;s2s7;s8;s10s11;s8;s7;s6s13;;s4s6s16;s1;s3s5s15;s16;s16;s2;s20;s21;s23s24;s11;s12;s13;s14;s14;s14;s6;s18;s18;s18;s20;s21;s22;s22;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9834.inp" -scrdir="/scratch/" chk=000251685-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 000251685 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 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 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 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 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 (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| 0.000115 0.000041 0.093682 0.026095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.079416e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2041.1188251786 288 676 288 90 90 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 44 44 44 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 0 322.20699999999977 AuxInfo=1/0/N:14,22,18,25,23,24,20,21,11,12,13,7,16,8,15,10,9,17,19,6,4,3,5,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:44OOOO1O1NC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7s8;s2s7;s8;s10s11;s8;s7;s6s13;;s4s6s16;s1;s3s5s15;s16;s16;s2;s20;s21;s23s24;s11;s12;s13;s14;s14;s14;s6;s18;s18;s18;s20;s21;s22;s22;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.818775 0.000000 6.362355 8.335981 0.000000 6.464378 9.356095 2.945114 0.000000 5.710352 6.642073 2.314283 3.726860 0.000000 4.677807 8.087320 2.685712 2.329334 3.638497 0.000000 2.436357 2.382499 7.015739 7.678624 5.700450 6.163921 0.000000 2.461611 4.256702 4.576282 5.247597 3.407975 3.840752 2.510643 0.000000 1.424097 3.670224 5.912448 6.389206 4.848695 4.795740 1.411391 1.443130 0.000000 3.726141 1.401056 7.017640 7.975433 5.391749 6.690213 1.426555 2.857731 2.424529 0.000000 3.740997 3.753008 4.666812 5.740716 2.957618 4.705517 2.858439 1.424661 2.441717 2.444231 0.000000 4.232333 2.488488 5.976244 7.120895 4.164370 6.077547 2.476421 2.467760 2.808313 1.416828 1.404456 0.000000 2.774955 5.709489 3.668474 3.997576 3.136265 2.404345 3.797634 1.460372 2.471660 4.313626 2.577085 3.845280 0.000000 2.900649 2.778307 8.390275 8.927248 7.193515 7.293687 1.514330 3.904807 2.563747 2.550514 4.372119 3.859059 5.028616 0.000000 4.104102 6.831237 2.391585 2.852061 2.463180 1.433608 5.101884 2.634561 3.828106 5.434474 3.310419 4.701334 1.383176 6.384304 0.000000 6.743779 10.504693 4.033126 2.435111 5.552855 2.456675 8.506201 6.249641 7.106901 9.107161 7.107307 8.492804 4.795703 9.532767 3.813830 0.000000 5.885444 9.242040 2.922439 1.268521 4.104487 1.397585 7.374639 5.000339 6.011221 7.841419 5.732501 7.129571 3.594186 8.526028 2.489437 1.504118 0.000000 1.477965 5.424244 7.202653 6.723644 6.439345 5.257112 3.184663 3.386064 2.434433 4.457681 4.591659 5.028524 3.568193 3.353210 4.825670 7.045240 6.248996 0.000000 5.320189 7.124963 1.402220 2.929295 1.257880 2.467147 5.808799 3.337709 4.733811 5.786986 3.392333 4.745258 2.573532 7.225441 1.487012 4.415138 3.021926 6.095172 0.000000 6.885067 10.824798 4.484250 3.691694 6.258059 2.936428 8.762972 6.642569 7.375441 9.449884 7.585901 8.933602 5.209480 9.687058 4.338530 1.420229 2.569752 7.345604 5.026080 0.000000 7.791490 11.583424 5.100315 2.893191 6.484109 3.701017 9.586643 7.347264 8.189850 10.188899 8.175396 9.558717 5.914316 10.595636 4.960262 1.418531 2.501310 7.884044 5.464871 2.450358 0.000000 6.143405 1.467190 8.754166 9.986559 6.899173 8.910483 3.732075 5.155862 4.880435 2.456944 4.286315 2.882691 6.605265 4.242505 7.562385 11.340354 9.999981 6.771235 7.584198 11.716860 12.410377 0.000000 8.011390 12.136457 5.799968 4.865914 7.649415 4.330244 10.015722 7.986767 8.629259 10.773417 8.975643 10.311324 6.557772 10.847993 5.742890 2.455808 3.855052 8.389006 6.422985 1.412400 2.826493 13.070193 0.000000 8.798151 12.813823 6.287781 4.290807 7.833829 4.878651 10.739655 8.578265 9.330855 11.423395 9.476015 10.854133 7.127171 11.662027 6.223324 2.453809 3.808143 8.859544 6.770223 2.827353 1.409832 13.691804 2.448728 0.000000 8.896704 13.069282 6.589064 5.109381 8.347371 5.133907 10.935070 8.861682 9.528151 11.690591 9.834438 11.196117 7.405546 11.778110 6.554338 2.836857 4.339889 9.088142 7.182815 2.449405 2.448303 13.998023 1.414206 1.415702 0.000000 4.625465 4.647092 3.966881 5.222434 1.999756 4.523070 3.949791 2.171973 3.434163 3.432702 1.091921 2.165349 2.828566 5.463696 3.091121 6.821252 5.381697 5.429169 2.716754 7.393139 7.845187 4.936282 8.803959 9.184280 9.612597 0.000000 5.325530 2.772906 6.341150 7.655065 4.370686 6.821618 3.470090 3.447467 3.901476 2.190358 2.157569 1.093492 4.729854 4.739578 5.402554 9.200403 7.788149 6.084064 5.170996 9.689194 10.239689 2.570372 11.086035 11.567273 11.954278 2.476458 0.000000 2.216701 6.111737 4.412538 4.299895 4.187156 2.480763 3.932522 2.121822 2.521202 4.765099 3.467529 4.585739 1.099929 4.907214 2.075279 4.629004 3.677568 2.881761 3.490378 4.924937 5.719652 7.175763 6.173049 6.820037 7.016145 3.877770 5.563243 0.000000 2.455229 3.838586 8.429835 8.844807 7.500606 7.057737 2.162177 4.107455 2.678702 3.443761 4.872629 4.622033 4.976428 1.101711 6.335570 9.174932 8.309096 2.908769 7.347597 9.219567 10.241002 5.297808 10.296959 11.216114 11.241807 5.946991 5.588611 4.632187 0.000000 3.490636 2.985425 9.075943 9.365739 7.724688 7.905644 2.180681 4.506456 3.207002 2.995766 4.905839 4.309066 5.627702 1.107030 6.994160 10.082315 9.053714 3.492065 7.836162 10.341076 11.051009 4.382228 11.494132 12.132187 12.336790 5.972567 5.106938 5.483281 1.796291 0.000000 3.814400 2.524157 8.933865 9.745361 7.730164 8.050560 2.159717 4.584821 3.365711 2.739251 4.843769 4.110397 5.784516 1.103091 7.091318 10.345768 9.330291 4.422527 7.819182 10.426909 11.468940 3.882563 11.591906 12.533095 12.590365 5.916725 4.842925 5.750027 1.797267 1.769007 0.000000 4.405107 8.225003 3.431977 3.222858 4.477190 1.021384 6.158710 4.066796 4.774770 6.853790 5.116875 6.418670 2.660031 7.136906 2.114193 2.588439 2.089767 5.040878 3.299713 2.609388 3.910996 9.158794 3.923894 4.884139 4.891157 5.109950 7.250811 2.376915 6.758387 7.804545 7.878872 0.000000 2.068121 6.360880 7.707704 7.073998 7.219437 5.510738 4.095526 4.260990 3.334696 5.440752 5.556625 6.048449 4.196011 4.029013 5.345409 7.036488 6.459374 1.100886 6.724424 7.206210 7.832056 7.749654 8.109369 8.665323 8.790792 6.363532 7.120361 3.299232 3.327219 4.188070 5.035795 5.121197 0.000000 2.142237 4.940839 8.036568 7.627708 7.030730 6.259567 2.967517 3.872781 2.721940 4.204883 4.859450 5.000427 4.376330 2.804128 5.688876 8.104951 7.245857 1.106000 6.847808 8.441300 8.916179 6.312502 9.493865 9.913671 10.178035 5.783034 6.003886 3.851835 2.512287 2.641194 3.891938 6.099173 1.806502 0.000000 2.137003 5.800695 6.740404 5.937420 5.912008 4.777892 3.664180 3.267193 2.743320 4.727906 4.423281 5.036499 3.240368 4.140942 4.361431 6.469411 5.603551 1.107554 5.596067 6.963572 7.195464 7.031130 8.039918 8.236973 8.618572 5.105677 6.036867 2.636938 3.886846 4.189192 5.226005 4.729170 1.810331 1.804710 0.000000 6.377664 10.192504 4.094357 4.015064 5.907453 2.678710 8.170948 6.114747 6.824265 8.842085 7.047838 8.353728 4.752019 9.086506 3.946422 2.190797 2.812965 7.034099 4.649745 1.096731 3.448411 11.077198 2.170499 3.922918 3.437151 6.904129 9.113863 4.507541 8.617947 9.823985 9.748914 2.162332 6.929859 8.118524 6.780489 0.000000 7.966816 11.529558 5.197152 2.564278 6.290481 3.981770 9.623760 7.360326 8.260370 10.146519 8.088568 9.456658 5.993371 10.685255 5.039946 2.163476 2.660487 7.947549 5.423545 3.432388 1.095038 12.298382 3.921130 2.190029 3.449944 7.696997 10.081984 5.894156 10.415897 11.058302 11.592338 4.404427 7.992331 8.919292 7.140955 4.340694 0.000000 6.866012 2.049297 9.833143 11.052128 7.998489 9.927971 4.430540 6.136214 5.701945 3.329728 5.352818 3.954129 7.594325 4.608027 8.602847 12.360576 11.041334 7.427062 8.669564 12.705732 13.434753 1.099699 14.042411 14.701621 14.985272 6.032733 3.664457 8.094291 5.668342 4.626799 4.068130 10.130186 8.359454 6.852480 7.772306 12.049351 13.332106 0.000000 6.443311 2.133213 8.670412 9.738515 6.637819 8.907514 4.120505 5.229833 5.128384 2.793092 4.227736 2.879185 6.642526 4.796603 7.524728 11.286002 9.887634 6.927231 7.449063 11.790729 12.273124 1.106617 13.166810 13.597067 14.011655 4.736872 2.355600 7.281941 5.867233 4.785060 4.643104 9.264248 7.967597 6.466370 7.022974 11.229834 12.065438 1.804631 0.000000 6.394273 2.133394 8.349022 9.883922 6.596579 8.767203 4.086086 5.174139 5.087624 2.767618 4.186901 2.858526 6.571318 4.752471 7.405666 11.210026 9.874948 7.217917 7.289061 11.522067 12.338720 1.106594 12.881564 13.613656 13.865751 4.713907 2.377018 7.230383 5.722854 5.106450 4.322606 9.021526 8.175807 6.899456 7.477977 10.822691 12.273410 1.805903 1.809516 0.000000 8.366218 12.522330 6.387872 5.820816 8.315027 5.002263 10.393352 8.483048 9.041944 11.190412 9.498412 10.792381 7.104462 11.148103 6.366905 3.447182 4.742176 8.835700 7.065596 2.176081 3.921898 13.481107 1.095553 3.442120 2.179635 9.380495 11.585494 6.677662 10.535349 11.854215 11.830916 4.446482 8.485848 9.939433 8.609139 2.493700 5.016395 14.424951 13.658748 13.251222 0.000000 9.662818 13.665229 7.165010 4.955050 8.617018 5.829446 11.602113 9.450715 10.200491 12.279123 10.324449 11.698080 8.017085 12.517437 7.123308 3.445094 4.675110 9.609649 7.621788 3.922828 2.174237 14.533598 3.441711 1.095484 2.180601 10.007466 12.392353 7.710841 12.081451 12.928252 13.422404 5.896255 9.402965 10.635152 8.926941 5.018234 2.526747 15.545270 14.386190 14.491696 4.347839 0.000000 9.821287 14.087545 7.629837 6.181316 9.433598 6.205957 11.921211 9.903514 10.518776 12.717121 10.902644 12.256268 8.452623 12.708422 7.631635 3.932573 5.435492 9.981141 8.264460 3.441887 3.441138 15.041864 2.179863 2.182181 1.095716 10.697105 13.027379 8.016682 12.123315 13.267080 13.516667 5.906142 9.607288 11.069292 9.544844 4.339583 4.358992 16.018195 15.075233 14.909238 2.510908 2.513332 0.000000 7.174717 8.693614 0.994357 3.455890 2.363257 3.639740 7.597203 5.200916 6.592540 7.431111 5.042885 6.268285 4.461080 9.023910 3.242269 4.777041 3.698068 8.012199 1.954577 5.286193 5.705232 8.955763 6.538887 6.881967 7.248803 4.187654 6.469671 5.293963 9.152906 9.689776 9.519317 4.420311 8.580932 8.790176 7.518482 4.951692 5.700651 10.041670 8.806511 8.491156 7.133463 7.690854 8.266811 0.000000 C19H19NO5 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 0 322.20699999999977 AuxInfo=1/0/N:14,22,18,25,23,24,20,21,11,12,13,7,16,8,15,10,9,17,19,6,4,3,5,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:44OOOO1O1NC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7s8;s2s7;s8;s10s11;s8;s7;s6s13;;s4s6s16;s1;s3s5s15;s16;s16;s2;s20;s21;s23s24;s11;s12;s13;s14;s14;s14;s6;s18;s18;s18;s20;s21;s22;s22;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4761534 0.0875891 0.0776898 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= 17766 NPrTT= 91533 LenC2= 13952 LenP2D= 42884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.03D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 270 270 270 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1164.35667984144 -1164.47778774320 -0.121107901761 -1164.52689720073 -0.049109457533 -1164.01268129079 0.514215909937 -1164.77135307869 -0.758671787898 -1164.79725289932 -0.025899820631 -1164.80456565271 -0.007312753390 -1164.80524438052 -0.000678727807 -1164.80528056956 -0.000036189041 -1164.80529730788 -0.000016738323 -1164.80530834148 -0.000011033595 -1164.80530789697 0.000000444507 -1164.80530886423 -0.000000967259 -1164.80530898641 -0.000000122178 -1164.80530906181 -0.000000075398 -1164.80530906489 -0.000000003084 -1164.80530906520 -0.000000000306 -1164.80530906518 0.000000000016 -1164.80530906525 -0.000000000068 -1164.80530907 19 1.159219177791e+03 -6.802554842885e+03 2.437411530850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 41616 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048348. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.42D+03 3.06D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 4.02D+02 4.48D+00. 132 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.25D+00 9.39D-02. 132 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 6.05D-04 1.57D-03. 102 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 9.25D-08 2.40D-05. 15 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 9.57D-12 2.34D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 2.48D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 648 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 459.967 -5.891 218.222 -3.367 -13.398 154.057 802.632 15.403 421.903 -9.263 -64.466 307.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4635.800S Thu Feb 8 20:38:52 2018 -18.80368 -18.79809 -18.78381 -18.75735 -18.73209 -14.03583 -10.03315 -10.00139 -9.97264 -9.96449 -9.96035 -9.95843 -9.94982 -9.92489 -9.92359 -9.92173 -9.92029 -9.92013 -9.91750 -9.91707 -9.91451 -9.91202 -9.90856 -9.90344 -9.88984 -1.00692 -0.97882 -0.95825 -0.94601 -0.92438 -0.85647 -0.78637 -0.78374 -0.73326 -0.70698 -0.69493 -0.68434 -0.67983 -0.65368 -0.64153 -0.61147 -0.60914 -0.58550 -0.55761 -0.54913 -0.53726 -0.52633 -0.51027 -0.48752 -0.48268 -0.47205 -0.45320 -0.44276 -0.43502 -0.42759 -0.42271 -0.41317 -0.40936 -0.40777 -0.40143 -0.39264 -0.39012 -0.38254 -0.38151 -0.37802 -0.37158 -0.36644 -0.36127 -0.35074 -0.34511 -0.33686 -0.33513 -0.33072 -0.32658 -0.32356 -0.31775 -0.30774 -0.30449 -0.29093 -0.28577 -0.26599 -0.26271 -0.23672 -0.23439 -0.23331 -0.22815 -0.22220 -0.21390 -0.20297 -0.18421 -0.09599 -0.07162 -0.04705 -0.03751 -0.02267 0.00485 0.02895 0.03760 0.04458 0.05440 0.06383 0.08446 0.08732 0.09162 0.10102 0.10318 0.11397 0.11577 0.12471 0.13087 0.13514 0.13620 0.14217 0.14873 0.15564 0.15980 0.16062 0.16125 0.16350 0.16920 0.17547 0.18271 0.18747 0.19471 0.19881 0.20573 0.20768 0.20952 0.21801 0.22379 0.23118 0.23319 0.24216 0.24696 0.25575 0.26027 0.26397 0.26753 0.27099 0.27633 0.27952 0.28205 0.28613 0.29314 0.30179 0.30322 0.30854 0.31305 0.32018 0.33108 0.33487 0.33688 0.34855 0.35039 0.35978 0.36260 0.36574 0.37299 0.37789 0.38278 0.38545 0.38837 0.39103 0.39291 0.39701 0.40399 0.40575 0.40963 0.41401 0.41929 0.42065 0.42893 0.43704 0.43716 0.44321 0.44976 0.45652 0.46614 0.47828 0.48470 0.48913 0.50331 0.50835 0.52226 0.53135 0.54281 0.55097 0.56221 0.57891 0.58661 0.59392 0.60489 0.61343 0.61686 0.62323 0.62985 0.63387 0.65974 0.66323 0.68437 0.69817 0.70956 0.71324 0.74137 0.74836 0.76413 0.77644 0.78875 0.79508 0.81686 0.82505 0.83312 0.83784 0.85426 0.87157 0.87384 0.88792 0.89631 0.90217 0.91599 0.91672 0.93282 0.94271 0.95743 0.96182 0.97281 0.98361 0.99087 0.99649 1.01236 1.02834 1.03835 1.04467 1.04768 1.05870 1.08364 1.09690 1.10380 1.10875 1.11735 1.13939 1.15402 1.15943 1.17129 1.17379 1.17693 1.18439 1.21382 1.22711 1.25065 1.25549 1.30806 1.33781 1.35189 1.37062 1.44438 1.47780 1.51178 1.62476 1.69435 1.72951 1.78313 1.82413 22.26300 22.32203 22.46710 22.49526 22.50562 22.51868 22.54617 22.54654 22.57762 22.58439 22.60026 22.63612 22.65315 22.67200 22.68202 22.74625 22.76662 22.76924 22.81553 31.51891 41.46867 41.53654 41.55789 41.56417 41.58867 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 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 H H -0.300458 -0.257618 -0.412524 -0.248257 -0.269594 -0.500234 0.170335 0.383908 -0.014408 0.215374 -0.382217 -0.422547 -0.389350 -0.807607 0.320471 0.271501 0.169445 -0.526886 0.115449 -0.372906 -0.350666 -0.534783 -0.232807 -0.225596 -0.227909 0.316376 0.243655 0.250547 0.249370 0.230119 0.249736 0.312441 0.234652 0.234998 0.228739 0.233805 0.272827 0.245754 0.225828 0.226775 0.230060 0.232202 0.232162 0.379836 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 -0.300458 -0.257618 -0.032688 -0.248257 -0.269594 -0.187793 0.170335 0.383908 -0.014408 0.215374 -0.065841 -0.178893 -0.138803 -0.078382 0.320471 0.271501 0.169445 0.171503 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113.6485 122.1656 133.5578 139.5056 151.2642 152.5207 166.9490 173.5847 204.8312 219.5468 227.0980 242.8750 277.9010 308.1722 317.0103 333.2413 340.1247 371.7089 397.6115 403.5292 409.9366 415.1819 470.3343 488.2735 491.4569 533.8713 538.4300 553.5489 572.6219 594.4274 614.2771 626.0870 642.7758 664.0950 680.4410 693.5242 705.6667 724.7385 740.5956 781.6939 790.4847 808.3234 826.6127 833.2159 857.9452 867.3156 937.0188 946.7619 962.1705 972.7329 984.2735 987.0860 989.8995 1001.2526 1004.2577 1023.2362 1045.3331 1048.6727 1074.2715 1080.3024 1091.7263 1112.6896 1113.9777 1149.3702 1151.1511 1173.4824 1185.9098 1188.2086 1203.8312 1208.1273 1251.9557 1259.3250 1277.3499 1293.0446 1316.5672 1365.5898 1384.2896 1392.5522 1398.8644 1407.1886 1432.9153 1436.9776 1444.5666 1457.5455 1460.0407 1464.5107 1467.4754 1469.4596 1475.0600 1480.0849 1482.3152 1487.0916 1567.4559 1574.9965 1589.0326 1603.9297 1609.8415 1613.8348 1631.8655 2963.3334 2968.2581 2983.6846 3053.6455 3059.8645 3066.1150 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