Gaussian 09 GINC-KIMIK2132 CBGUSER 000041318 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 266.18679999999983 0 1 AuxInfo=1/0/N:19,21,17,16,15,13,11,12,14,6,18,20,9,7,8,10,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36OO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s1;;;s5s6;s5;s6s8;s4s5;s7;s8;s9;s10;s11s14;s12;s13s16;s2s4;s18;s1s3;s20;s6;s6;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11956.inp" -scrdir="/scratch/" chk=000041318.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 000041318 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 16 16 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 5 5 6 6 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 20 21 21 21 4 20 18 20 10 18 7 8 10 7 9 22 23 11 9 12 13 14 15 24 16 25 17 26 15 27 28 17 29 30 19 31 32 33 21 34 35 36 1.4322 1.3708 1.2317 1.2238 1.3941 1.4099 1.413 1.4471 1.3849 1.5145 1.5144 1.0939 1.0939 1.3837 1.4131 1.3848 1.3838 1.3983 1.3961 1.0842 1.3983 1.0819 1.396 1.0843 1.4053 1.0866 1.0869 1.4055 1.087 1.0868 1.514 1.0946 1.0923 1.0932 1.4987 1.0937 1.0929 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 10 7 7 8 7 7 7 9 9 22 5 5 6 5 5 9 6 6 8 4 4 5 7 7 15 8 8 16 9 9 17 10 10 15 11 11 14 12 12 17 13 13 16 2 2 4 18 18 18 31 31 32 1 1 3 20 20 20 34 34 35 1 4 4 4 5 5 5 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 10 18 18 8 10 10 9 22 23 22 23 23 6 11 11 9 12 12 8 13 13 5 14 14 15 24 24 16 25 25 17 26 26 15 27 27 14 28 28 17 29 29 16 30 30 4 19 19 31 32 33 32 33 33 3 21 21 34 35 36 35 36 36 112.8667 123.244 113.5114 123.2446 108.6313 120.5259 130.8427 101.7582 110.7452 110.749 110.7491 110.7492 111.6859 110.4905 121.5052 128.0043 108.6276 130.8464 120.526 110.4924 128.0126 121.495 123.0191 118.7267 118.2542 117.9528 121.3277 120.7195 118.2662 123.071 118.6619 117.9658 121.3169 120.7173 120.9486 120.9559 118.0878 120.8134 119.678 119.5082 120.9398 119.6313 119.4288 120.8071 119.7069 119.4859 125.0234 118.3793 116.596 109.2612 110.1144 110.9162 108.3249 107.7618 110.3872 126.6289 109.2441 124.127 109.3524 109.7964 109.8259 108.5871 108.5703 110.6754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 4 4 1 1 18 18 1 1 10 10 8 8 10 10 7 7 10 10 7 7 8 8 9 9 22 22 23 23 7 7 22 22 23 23 5 5 6 6 5 5 12 12 5 5 9 9 6 6 8 8 4 4 5 5 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 12 12 29 29 2 2 2 4 4 4 1 1 1 3 3 3 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 4 4 20 20 10 10 10 10 18 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 10 18 3 21 5 14 5 14 2 19 2 19 6 11 6 11 9 12 9 12 4 14 4 14 5 11 5 11 5 11 8 13 8 13 8 13 15 24 15 24 6 13 6 13 16 25 16 25 17 26 17 26 15 27 15 27 14 28 14 28 17 29 17 29 16 30 16 30 11 28 11 28 13 30 13 30 31 32 33 31 32 33 34 35 36 34 35 36 90.0003 -89.9975 0.0996 -179.9982 89.9416 -90.0052 -90.0607 89.9924 -179.5686 0.0025 0.4336 -179.9954 0.0047 -179.9743 179.9813 0.0024 -0.0058 179.9524 -179.9792 -0.021 -179.9622 -0.0151 0.0086 179.9556 -0.0018 179.9754 -117.7638 62.2135 117.7619 -62.2609 -0.0018 -179.9592 117.7574 -62.2 -117.7654 62.2773 0.0078 -179.9419 -179.9672 0.0831 0.0047 179.9653 -179.9586 0.002 -179.9499 -0.3139 0.0042 179.6401 179.9504 -0.0312 -0.0028 -179.9844 179.9673 -1.0634 0.0179 178.9872 -0.005 -179.7759 179.945 0.1741 -0.0095 179.9095 -179.6619 0.2571 -0.0026 -179.9698 179.9791 0.0119 -0.008 179.7633 -179.006 0.7652 0.0089 179.9762 -179.9103 0.057 11.0712 -107.7878 129.7237 -168.5295 72.6115 -49.8771 179.7506 -61.2058 60.7097 -0.3442 118.6995 -119.385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 11020 LenP2D= 35761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.66D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00165 0.00362 0.00915 0.01161 0.01374 0.01490 0.01577 0.01718 0.01832 0.01885 0.01994 0.02057 0.02065 0.02083 0.02090 0.02097 0.02109 0.02143 0.02210 0.02219 0.02228 0.02231 0.02468 0.02646 0.03790 0.03945 0.04887 0.06447 0.06638 0.07132 0.07309 0.07536 0.08500 0.09295 0.15211 0.15595 0.15991 0.15996 0.16000 0.16001 0.16001 0.16008 0.16021 0.16077 0.16315 0.16398 0.16511 0.19175 0.20942 0.22007 0.22156 0.22677 0.23659 0.23936 0.24477 0.24712 0.24899 0.25013 0.25206 0.25533 0.26190 0.28696 0.30016 0.30258 0.31341 0.31594 0.32700 0.33815 0.34283 0.34348 0.34368 0.34440 0.34526 0.34563 0.34628 0.35159 0.35179 0.35198 0.35321 0.35486 0.35576 0.35843 0.36579 0.37866 0.39037 0.41377 0.41774 0.42827 0.43407 0.43751 0.44328 0.45206 0.45825 0.46056 0.47085 0.47471 0.47881 0.48695 0.53220 0.89580 0.92955 RFO step: Lambda=-4.37375275D-09. 1 2 0.00058918 0.00000061 0.00000059 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.79816 2.73219 2.38518 2.34160 2.71650 2.65738 2.70296 2.79319 2.68111 2.87746 2.87552 2.09379 2.09323 2.65354 2.70352 2.67407 2.65586 2.67763 2.67944 2.07098 2.67143 2.06434 2.67774 2.07150 2.66610 2.06577 2.06914 2.67808 2.07087 2.07086 2.87397 2.07843 2.08850 2.08430 2.85288 2.07980 2.08038 2.08902 1.98682 2.00342 2.05719 2.21113 1.89467 2.07608 2.31228 1.79642 1.95364 1.94874 1.95462 1.95303 1.85979 1.92035 2.11689 2.24564 1.88933 2.29787 2.09593 1.92397 2.25101 2.10819 2.11892 2.07382 2.09044 2.07903 2.10557 2.09857 2.07465 2.10790 2.10061 2.07664 2.10772 2.09882 2.10272 2.07250 2.10795 2.10109 2.09648 2.08559 2.10981 2.08729 2.08608 2.10111 2.09221 2.08986 2.08825 2.16380 2.03098 1.88156 1.92632 1.95467 1.89728 1.91847 1.88499 2.15086 1.88820 2.24402 1.91301 1.94259 1.90075 1.93130 1.89283 1.88221 1.44551 -1.54506 0.12478 -3.00183 1.15695 -1.98863 -2.15127 0.98633 3.12299 -0.03740 0.15257 -3.00782 -0.00457 3.11241 -3.12952 -0.01254 -0.00054 -3.13069 3.12131 -0.00883 -3.13918 0.00644 0.02380 -3.11376 0.00745 -3.10720 -2.09461 1.07392 2.10517 -1.00948 -0.00781 3.12778 2.09359 -1.05401 -2.10258 1.03301 0.00422 -3.13108 3.11620 -0.01911 0.00545 -3.13071 3.13716 0.00100 3.12176 -0.02752 -0.00726 3.12664 -3.13054 0.00691 0.00450 -3.14124 -3.12987 0.00440 0.00779 -3.14112 0.01025 -3.13806 -3.13761 -0.00273 0.00813 -3.13635 -3.12581 0.01289 -0.00367 3.13795 -3.14114 0.00048 -0.01634 3.13193 3.13272 -0.00219 -0.00269 3.13887 -3.14139 0.00017 0.17394 -1.89589 2.28652 -2.94795 1.26541 -0.83537 -2.66522 -0.52301 1.54978 0.49240 2.63462 -1.57578 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 0.00001 0.00005 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00018 0.00020 0.00018 0.00023 0.00025 0.00023 0.00223 0.00227 0.00241 0.00227 0.00232 0.00245 0.00004 -0.00007 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 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0.00005 0.00015 0.00024 0.00013 0.00017 -0.00008 -0.00004 -0.00009 -0.00013 0.00012 0.00008 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00001 0.00005 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00006 0.00001 -0.00002 0.00003 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00008 0.00008 0.00007 0.00012 0.00013 0.00011 0.00211 0.00214 0.00232 0.00219 0.00223 0.00241 2.79827 2.73209 2.38519 2.34162 2.71652 2.65737 2.70297 2.79318 2.68110 2.87745 2.87552 2.09379 2.09324 2.65354 2.70351 2.67407 2.65586 2.67763 2.67944 2.07098 2.67143 2.06434 2.67774 2.07150 2.66610 2.06577 2.06914 2.67809 2.07087 2.07086 2.87397 2.07843 2.08850 2.08430 2.85289 2.07983 2.08036 2.08901 1.98680 2.00336 2.05719 2.21116 1.89467 2.07607 2.31229 1.79643 1.95365 1.94874 1.95461 1.95303 1.85978 1.92035 2.11688 2.24564 1.88933 2.29786 2.09594 1.92396 2.25102 2.10819 2.11891 2.07382 2.09045 2.07903 2.10557 2.09856 2.07465 2.10790 2.10061 2.07664 2.10772 2.09882 2.10271 2.07250 2.10795 2.10108 2.09648 2.08560 2.10980 2.08730 2.08608 2.10111 2.09221 2.08986 2.08823 2.16379 2.03100 1.88156 1.92633 1.95467 1.89727 1.91846 1.88500 2.15089 1.88824 2.24393 1.91298 1.94267 1.90070 1.93130 1.89269 1.88234 1.44538 -1.54501 0.12493 -3.00159 1.15708 -1.98847 -2.15135 0.98629 3.12290 -0.03754 0.15269 -3.00774 -0.00454 3.11240 -3.12949 -0.01255 -0.00056 -3.13069 3.12129 -0.00884 -3.13913 0.00645 0.02385 -3.11375 0.00742 -3.10719 -2.09464 1.07393 2.10516 -1.00946 -0.00779 3.12781 2.09361 -1.05398 -2.10256 1.03303 0.00421 -3.13106 3.11614 -0.01913 0.00545 -3.13072 3.13715 0.00098 3.12177 -0.02749 -0.00725 3.12667 -3.13054 0.00690 0.00450 -3.14124 -3.12991 0.00433 0.00780 -3.14115 0.01028 -3.13802 -3.13761 -0.00273 0.00813 -3.13635 -3.12583 0.01288 -0.00367 3.13794 -3.14113 0.00048 -0.01637 3.13189 3.13273 -0.00219 -0.00269 3.13888 -3.14140 0.00017 0.17402 -1.89580 2.28659 -2.94783 1.26554 -0.83526 -2.66311 -0.52087 1.55210 0.49460 2.63684 -1.57338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.003909 0.000589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.001739e-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 1 1 2 3 4 4 5 5 5 6 6 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 20 21 21 21 4 20 18 20 10 18 7 8 10 7 9 22 23 11 9 12 13 14 15 24 16 25 17 26 15 27 28 17 29 30 19 31 32 33 21 34 35 36 1.4807 1.4458 1.2622 1.2391 1.4375 1.4062 1.4303 1.4781 1.4188 1.5227 1.5217 1.108 1.1077 1.4042 1.4306 1.4151 1.4054 1.4169 1.4179 1.0959 1.4137 1.0924 1.417 1.0962 1.4108 1.0932 1.0949 1.4172 1.0959 1.0959 1.5208 1.0999 1.1052 1.103 1.5097 1.1006 1.1009 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 10 7 7 8 7 7 7 9 9 22 5 5 6 5 5 9 6 6 8 4 4 5 7 7 15 8 8 16 9 9 17 10 10 15 11 11 14 12 12 17 13 13 16 2 2 4 18 18 18 31 31 32 1 1 3 20 20 20 34 34 35 1 4 4 4 5 5 5 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 10 18 18 8 10 10 9 22 23 22 23 23 6 11 11 9 12 12 8 13 13 5 14 14 15 24 24 16 25 25 17 26 26 15 27 27 14 28 28 17 29 29 16 30 30 4 19 19 31 32 33 32 33 33 3 21 21 34 35 36 35 36 36 113.8367 114.7874 117.8685 126.6885 108.5566 118.9504 132.484 102.9274 111.9356 111.6545 111.9913 111.9002 106.5579 110.0281 121.2886 128.6654 108.2506 131.6582 120.088 110.2352 128.9733 120.7906 121.4051 118.8212 119.7733 119.1195 120.6403 120.2393 118.8689 120.7738 120.3559 118.9827 120.7633 120.2536 120.4769 118.7452 120.7765 120.3834 120.1197 119.4958 120.8831 119.593 119.5237 120.3848 119.8748 119.7404 119.6476 123.9763 116.3665 107.8053 110.37 111.9945 108.7063 109.9202 108.0022 123.235 108.1856 128.5729 109.6075 111.3023 108.905 110.6553 108.4511 107.8429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 4 4 1 1 18 18 1 1 10 10 8 8 10 10 7 7 10 10 7 7 8 8 9 9 22 22 23 23 7 7 22 22 23 23 5 5 6 6 5 5 12 12 5 5 9 9 6 6 8 8 4 4 5 5 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 12 12 29 29 2 2 2 4 4 4 1 1 1 3 3 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 4 4 20 20 10 10 10 10 18 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 10 18 3 21 5 14 5 14 2 19 2 19 6 11 6 11 9 12 9 12 4 14 4 14 5 11 5 11 5 11 8 13 8 13 8 13 15 24 15 24 6 13 6 13 16 25 16 25 17 26 17 26 15 27 15 27 14 28 14 28 17 29 17 29 16 30 16 30 11 28 11 28 13 30 13 30 31 32 33 31 32 33 34 35 36 34 35 82.8214 -88.5254 7.1492 -171.9922 66.2886 -113.9403 -123.2588 56.5124 178.9341 -2.1431 8.7415 -172.3357 -0.2616 178.3281 -179.3083 -0.7187 -0.0311 -179.3751 178.8378 -0.5062 -179.8619 0.3691 1.3635 -178.4055 0.4268 -178.0295 -120.0125 61.5311 120.6176 -57.8388 -0.4474 179.2087 119.9537 -60.3902 -120.4689 59.1872 0.242 -179.3977 178.5448 -1.0948 0.3124 -179.3764 179.7459 0.0571 178.8637 -1.5768 -0.4162 179.1433 -179.3668 0.3957 0.2576 -179.9799 -179.3286 0.252 0.4464 -179.9731 0.5873 -179.7976 -179.7716 -0.1564 0.4659 -179.6998 -179.0955 0.7388 -0.2104 179.7914 -179.9742 0.0276 -0.9361 179.4463 179.4919 -0.1257 -0.154 179.8442 -179.9884 0.0098 9.9659 -108.6263 131.0078 -168.9052 72.5026 -47.8633 -152.706 -29.9663 88.7957 28.2126 150.9523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:19,21,17,16,15,13,11,12,14,6,18,20,9,7,8,10,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36OO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s1;;;s5s6;s5;s6s8;s4s5;s7;s8;s9;s10;s11s14;s12;s13s16;s2s4;s18;s1s3;s20;s6;s6;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.552067 0.000000 2.319178 4.178363 0.000000 1.432207 2.344769 2.678860 0.000000 3.374699 3.579634 4.657672 2.442528 0.000000 5.658640 5.618428 6.950882 4.843356 2.405920 0.000000 4.639415 4.651182 5.604621 3.726470 1.413001 1.514489 0.000000 3.787845 4.017152 5.579779 3.091880 1.447060 2.405921 2.323150 0.000000 5.131342 5.199126 6.836846 4.441069 2.323163 1.514376 2.349843 1.413085 0.000000 2.486774 2.885336 3.343329 1.394140 1.384940 3.718229 2.429523 2.575526 3.682387 0.000000 5.158556 5.109514 5.552147 4.233013 2.440230 2.605569 1.383717 3.641312 3.711595 2.839579 0.000000 3.584303 3.976403 5.695163 3.168039 2.575434 3.718071 3.682234 1.384797 2.429474 3.258494 4.950794 0.000000 6.077243 6.140123 7.984712 5.518545 3.641301 2.605587 3.711667 2.440211 1.383750 4.950893 5.047779 2.839400 0.000000 3.326994 3.549410 3.211840 2.402675 2.388899 4.265000 2.764621 3.791005 4.659841 1.398316 2.435992 4.633217 6.013287 0.000000 4.602604 4.626437 4.477314 3.699250 2.776677 3.835750 2.382187 4.201895 4.671816 2.439548 1.396100 5.324205 6.053398 1.405326 0.000000 4.828349 5.133582 7.026930 4.543553 3.791024 4.265037 4.659873 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2.932896 2.987152 2.652786 3.435611 5.415417 3.907962 4.800562 5.777754 2.166226 3.449293 5.505122 7.129081 1.093159 2.182614 6.908496 7.612790 2.984618 4.201974 3.667593 5.106400 5.979662 5.961686 4.356244 5.182235 7.942687 0.000000 5.579095 4.938576 5.031089 4.626329 3.931967 4.809085 3.428052 5.385324 5.792530 3.442160 2.183453 6.539792 7.188325 2.170381 1.094943 7.799954 8.082331 5.227644 6.599159 5.609139 6.825814 5.145006 5.108891 2.519269 6.616286 7.713630 2.509344 0.000000 4.790599 6.524374 7.136102 5.169690 4.794589 5.416722 5.777229 3.429948 3.910613 5.517350 7.128356 2.174722 3.447402 6.924432 7.619259 1.095858 2.177136 5.819342 6.042891 6.065073 6.094305 5.979513 5.970130 7.937997 2.506954 4.351730 7.599520 8.710599 0.000000 6.508412 8.082027 8.698751 6.710372 5.374152 4.809442 5.790211 3.920187 3.426472 6.541719 7.184186 3.450058 2.180760 7.807541 8.083284 2.179474 1.095850 7.572358 8.134977 7.702607 7.720521 5.139324 5.125533 7.705398 4.349876 2.515144 8.705140 9.152147 2.500823 0.000000 3.853332 2.568979 4.474291 3.381154 5.693392 8.020443 6.972267 6.044180 7.433924 4.661927 7.357906 5.568818 8.271846 5.218960 6.577761 6.645115 7.920250 2.132046 1.099857 4.424446 5.491162 8.862047 8.549616 8.421098 4.593574 9.333933 4.808506 7.183589 6.655234 8.778374 0.000000 2.876840 3.111043 2.902263 2.876999 5.364471 7.776234 6.632611 5.859982 7.278105 4.200780 6.940939 5.495259 8.209500 4.666071 6.075006 6.681218 7.943871 2.168990 1.105188 2.936732 3.973828 8.447727 8.485349 8.015100 4.508825 9.274517 4.162538 6.649258 6.772376 8.856822 1.791876 0.000000 2.582849 3.242236 3.898939 2.729473 4.945064 7.219846 6.348045 5.002278 6.421119 4.152085 6.990495 4.289608 7.127774 5.079130 6.439555 5.287333 6.635841 2.187682 1.102966 3.370666 4.143727 7.964407 7.898143 8.084713 3.218079 8.220154 4.932592 7.226061 5.216866 7.455611 1.803567 1.786460 0.000000 3.304955 6.392075 2.697090 4.559788 5.949950 7.832123 6.952940 6.258273 7.377442 5.270955 7.336917 6.014703 8.164210 5.758903 6.793980 6.961230 7.973691 5.228947 4.873566 2.146051 1.100581 7.980667 8.866566 8.258841 5.363121 9.093400 5.606173 7.385969 7.112472 8.790004 5.872272 4.202871 4.684079 0.000000 2.464010 5.942194 3.304865 3.937124 5.174294 6.992519 6.340312 5.096936 6.239820 4.773065 7.045379 4.559025 6.833865 5.671398 6.748560 5.344712 6.435606 4.699616 4.336409 2.167637 1.100890 7.237368 8.010025 8.020610 3.888290 7.808577 5.761023 7.552266 5.379606 7.184483 5.366715 4.048367 3.792842 1.810531 0.000000 2.880672 6.343865 3.002392 4.156654 4.804264 6.355321 5.665004 4.993518 5.923644 4.492401 6.189466 4.924515 6.672720 5.128706 5.947417 5.805564 6.615757 5.227753 5.296819 2.140705 1.105463 6.381708 7.434349 7.045976 4.553691 7.526509 5.313128 6.663495 6.129681 7.438134 6.388362 4.930360 5.019056 1.789820 1.783200 0.000000 0.4243052 0.2538323 0.2089849 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= 233 234 235 235 235 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 11049 LenP2D= 35679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.73D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -935.528414116215 -934.649319363858 0.879094752357 -935.590177831628 -0.940858467769 -935.963490378186 -0.373312546558 -935.977869318678 -0.014378940492 -935.991545990847 -0.013676672169 -935.993921822407 -0.002375831559 -935.994044421608 -0.000122599201 -935.994134735260 -0.000090313652 -935.994149779228 -0.000015043968 -935.994154922718 -0.000005143490 -935.994178446691 -0.000023523973 -935.994178745755 -0.000000299064 -935.994178715315 0.000000030440 -935.994178927492 -0.000000212177 -935.994178958748 -0.000000031256 -935.994178959695 -0.000000000947 -935.994178959815 -0.000000000120 -935.994178959845 -0.000000000030 -935.994178959880 -0.000000000035 -935.994178960 20 9.328166714444e+02 -5.463229855634e+03 1.954403778936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391082. IVT= 194782 IEndB= 194782 NGot= 4160749568 MDV= 3742357127 LenX= 3742357127 LenY= 3742299086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.65585267e-01 3.14484586e-01 1.65534477e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 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 -0.027363612 0.008293462 0.012916773 -0.024374287 -0.027172860 -0.028095425 0.008289041 -0.024388659 -0.022012600 0.004100834 0.025597640 -0.046398546 -0.011847383 0.002376725 0.002292794 0.010966829 0.008857324 -0.001598200 -0.011759880 -0.000233265 0.000838105 -0.001235523 -0.005501901 0.000367674 -0.003257631 -0.013052876 0.000386468 0.008283216 -0.019952022 0.011551987 -0.003710969 -0.005657015 0.000903270 0.004175969 0.017664890 -0.000032788 -0.007079953 -0.001329984 0.000940302 0.007736693 -0.017892839 -0.002179610 0.011795985 -0.005520571 -0.002076288 -0.002637666 0.008386780 0.000398347 -0.004554258 0.013665543 0.000603186 0.017895427 0.022149898 0.016787162 -0.000720038 0.006064470 0.005332436 0.028588872 0.005247901 0.029176951 0.004114625 0.000064104 0.003201895 -0.007165372 -0.005934011 0.003666997 -0.007729712 -0.005830585 -0.001783225 -0.004523743 -0.006252411 0.000683843 0.007723441 -0.000193590 -0.000864375 -0.007233866 -0.002568761 0.000866737 0.005506017 0.004473683 0.000272687 0.003596899 -0.004709026 -0.000715459 0.000750234 0.005905471 -0.000197336 -0.004400900 0.004649645 0.000538472 -0.001138925 -0.002514447 -0.004632230 0.008235057 0.000567321 0.003729436 0.002246119 0.004938472 0.007219438 0.003344303 -0.002267308 -0.000317419 -0.002013919 0.007966667 0.002599399 -0.004601923 0.004102139 0.005629145 0.046398546 0.011151941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -936.016691452238 -936.016719165602 -0.000027713364 -936.016839543966 -0.000120378364 -936.016829956807 0.000009587158 -936.016840466207 -0.000010509400 -936.016840651995 -0.000000185787 -936.016840784512 -0.000000132517 -936.016840792308 -0.000000007796 -936.016840792426 -0.000000000118 -936.016840792431 -0.000000000005 -936.016840792437 -0.000000000006 -936.016840792 11 9.314827555602e+02 -5.423594590121e+03 1.935517908163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391082. IVT= 194782 IEndB= 194782 NGot= 4160749568 MDV= 3742357127 LenX= 3742357127 LenY= 3742299086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13267 0.85892 0.97204 0.93590 1.16470 1.17251 0.99281 0.34647 0.40148 0.25653 1.13254 0.85916 0.97655 0.86218 1.14193 1.14365 1.08555 0.39880 0.35429 0.27584 1.13255 0.85911 0.98001 0.85759 1.10431 1.04088 1.22747 0.33603 0.27192 0.38840 1.15939 0.83077 0.83429 0.77160 1.13169 1.02476 0.83650 0.30944 0.22382 0.10336 1.17435 0.81363 0.75288 0.49447 0.90281 0.91171 0.79317 -0.05146 -0.02127 0.18998 1.17420 0.81412 0.71955 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0.13076 0.09933 0.08093 1.17418 0.81430 0.72582 0.71574 0.90227 0.88620 0.95503 0.18891 0.17076 0.23817 1.17475 0.81394 0.82019 0.23155 0.75250 0.80410 0.85031 0.10106 0.08497 0.07694 1.17416 0.81434 0.72759 0.71761 0.95463 0.92657 0.86846 0.21546 0.19578 0.14752 0.50492 0.25120 0.50462 0.24802 0.51589 0.23915 0.51514 0.22604 0.51630 0.24165 0.51107 0.22621 0.51501 0.25444 0.51612 0.25827 0.51602 0.25815 0.50531 0.23621 0.50428 0.24139 0.50525 0.25218 0.50308 0.24561 0.50378 0.23969 0.49963 0.23778 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 O O O N 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 -0.234030 -0.230481 -0.198276 -0.225618 0.039733 -0.698758 0.301872 0.142468 0.275418 0.401272 -0.437428 -0.350167 -0.425119 -0.315609 -0.237133 -0.253941 -0.235555 0.197561 -0.771384 0.289698 -0.742132 0.243881 0.247356 0.244955 0.258816 0.242055 0.262728 0.230557 0.225611 0.225828 0.258479 0.254339 0.242569 0.251308 0.256530 0.262594 0.00000 -4.68046361e-01 5.67321832e-01 1.77686762e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1897 1.4420 4.5163 4.8879 -110.9536 -105.1696 -129.7978 11.8712 3.9527 0.7888 4.3534 10.1374 -14.4908 11.8712 3.9527 0.7888 -71.7474 -23.3739 64.7932 -12.3639 23.7826 26.7707 -1.0695 10.3526 -3.0677 5.2885 -4061.9309 -2023.5155 -1325.0534 91.4754 175.0826 -47.4359 -91.8347 379.2492 -145.2463 -978.3898 -883.6155 -589.7570 -2.0121 40.9692 54.9424 0 -936.0168408 4.645E-9 8.113E-6 3.236613,7.5369397,-10.7735527,8.8259777,2.9387524,0.5864663 C01 [X(C17H15N1O3)] -0.4680464 0.5673218 1.7768676 @ 0.000030509 0.000008054 0.000037309 -0.000003329 -0.000001693 -0.000002407 0.000006071 -0.000002477 0.000003808 -0.000003918 -0.000017279 -0.000033543 0.000004517 0.000006918 0.000001032 0.000004062 0.000000545 0.000002368 -0.000000491 -0.000005566 0.000005049 -0.000000859 -0.000003301 0.000000947 -0.000000596 -0.000003346 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0.000003346 -0.000002129 266.18679999999983 AuxInfo=1/0/N:19,21,17,16,15,13,11,12,14,6,18,20,9,7,8,10,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36OO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s1;;;s5s6;s5;s6s8;s4s5;s7;s8;s9;s10;s11s14;s12;s13s16;s2s4;s18;s1s3;s20;s6;s6;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000041318 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:19,21,17,16,15,13,11,12,14,6,18,20,9,7,8,10,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36OO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s1;;;s5s6;s5;s6s8;s4s5;s7;s8;s9;s10;s11s14;s12;s13s16;s2s4;s18;s1s3;s20;s6;s6;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19606.inp" -scrdir="/scratch/" chk=000041318-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000041318 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 16 16 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000114 0.000039 0.024508 0.006793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.843658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1620.5770827544 240 564 240 74 74 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 36 36 36 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 0 266.18679999999983 AuxInfo=1/0/N:19,21,17,16,15,13,11,12,14,6,18,20,9,7,8,10,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36OO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s1;;;s5s6;s5;s6s8;s4s5;s7;s8;s9;s10;s11s14;s12;s13s16;s2s4;s18;s1s3;s20;s6;s6;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633364 0.000000 2.364230 4.201367 0.000000 1.480721 2.307934 2.745825 0.000000 3.129045 3.964048 4.422617 2.490963 0.000000 5.361120 6.155752 6.603245 4.906793 2.419975 0.000000 4.443308 4.969046 5.358195 3.784691 1.430344 1.522684 0.000000 3.413161 4.724001 5.268081 3.169204 1.478091 2.422412 2.361414 0.000000 4.769187 5.944101 6.474661 4.529026 2.357111 1.521661 2.381328 1.430640 0.000000 2.458409 2.895063 3.294932 1.437510 1.418781 3.755264 2.454271 2.651486 3.755372 0.000000 5.096171 5.138904 5.421843 4.283844 2.470597 2.638565 1.404193 3.698891 3.763204 2.846719 0.000000 3.188681 4.837194 5.424600 3.278264 2.639627 3.760745 3.752653 1.415056 2.465550 3.376913 5.041567 0.000000 5.685144 7.023791 7.593331 5.622928 3.693920 2.642121 3.765782 2.465855 1.405419 5.045674 5.122376 2.859538 0.000000 3.495401 3.170137 3.379932 2.457236 2.452997 4.324248 2.814848 3.888402 4.752090 1.416939 2.454480 4.769849 6.126868 0.000000 4.703276 4.352482 4.544673 3.756407 2.837087 3.894549 2.433098 4.292153 4.755989 2.454794 1.417898 5.450103 6.159119 1.410840 0.000000 4.440966 6.111588 6.722466 4.670473 3.869434 4.321866 4.742707 2.435662 2.814819 4.764883 6.116168 1.413661 2.459218 6.137183 6.705266 0.000000 5.543003 7.088869 7.695562 5.673725 4.279989 3.894281 4.752518 2.824392 2.431668 5.450852 6.153995 2.462417 1.416999 6.711803 7.007306 1.417182 0.000000 2.473189 1.262184 3.299161 1.406227 3.652111 6.018779 4.877303 4.265602 5.623253 2.541539 5.235390 4.178835 6.651416 3.167650 4.516481 5.481701 6.584699 0.000000 2.774773 2.459997 3.519194 2.487977 4.902831 7.275450 6.223633 5.264194 6.683414 3.865954 6.660329 4.817419 7.554606 4.531882 5.924833 5.966564 7.239637 1.520841 0.000000 1.445812 4.372991 1.239121 2.452197 4.043560 6.188605 5.142921 4.573164 5.814878 3.183935 5.519981 4.518103 6.793198 3.750723 4.918478 5.723731 6.748498 3.258978 3.349127 0.000000 2.394145 5.780943 2.479378 3.750472 4.964715 6.821337 6.012160 5.180155 6.299327 4.417563 6.527569 4.932534 7.070548 5.088424 6.116373 5.887872 6.884851 4.597578 4.424448 1.509678 0.000000 5.884796 7.058013 6.959476 5.619774 3.183016 1.107984 2.192415 3.185301 2.192205 4.448648 3.016965 4.453791 3.015850 4.901420 4.330334 4.898920 4.325728 6.834667 8.045448 6.540221 7.006957 0.000000 6.246758 6.529893 7.485557 5.617322 3.183986 1.107691 2.188683 3.187541 2.190846 4.442237 2.991537 4.453126 3.007515 4.884162 4.301188 4.890946 4.314795 6.581311 7.905809 7.136488 7.855798 1.775988 0.000000 6.162484 6.135549 6.392168 5.379682 3.465285 2.924489 2.177467 4.536693 4.304580 3.942628 1.095918 5.929194 5.558199 3.447164 2.185543 6.886253 6.735824 6.307364 7.745597 6.529418 7.473301 3.055358 3.021800 0.000000 2.451755 4.231428 4.790494 2.669167 2.961225 4.607703 4.290458 2.185763 3.461112 3.224139 5.430172 1.092404 3.951866 4.635001 5.563378 2.180059 3.451604 3.407248 3.824622 3.856211 4.332335 5.316912 5.322462 6.416794 0.000000 6.720653 7.978238 8.535636 6.631970 4.535704 2.933106 4.312428 3.463323 2.180105 5.934793 5.563145 3.955718 1.096192 6.899204 6.744779 3.452766 2.185113 7.672920 8.626144 7.770086 8.011239 3.057290 3.046720 5.801949 5.048029 0.000000 3.672249 2.932896 2.987152 2.652786 3.435611 5.415417 3.907962 4.800562 5.777754 2.166227 3.449292 5.505123 7.129081 1.093160 2.182613 6.908496 7.612790 2.984618 4.201975 3.667594 5.106401 5.979662 5.961686 4.356244 5.182235 7.942687 0.000000 5.579095 4.938576 5.031089 4.626328 3.931967 4.809085 3.428051 5.385324 5.792530 3.442161 2.183453 6.539792 7.188325 2.170381 1.094943 7.799954 8.082331 5.227645 6.599160 5.609140 6.825814 5.145005 5.108890 2.519269 6.616286 7.713630 2.509344 0.000000 4.790598 6.524374 7.136101 5.169690 4.794589 5.416722 5.777229 3.429948 3.910613 5.517350 7.128357 2.174722 3.447402 6.924432 7.619259 1.095857 2.177137 5.819342 6.042891 6.065073 6.094305 5.979513 5.970130 7.937997 2.506954 4.351731 7.599520 8.710599 0.000000 6.508412 8.082027 8.698751 6.710372 5.374152 4.809442 5.790211 3.920187 3.426472 6.541719 7.184186 3.450058 2.180760 7.807541 8.083283 2.179474 1.095850 7.572358 8.134977 7.702607 7.720521 5.139324 5.125533 7.705397 4.349877 2.515144 8.705140 9.152147 2.500824 0.000000 3.853331 2.568978 4.474290 3.381153 5.693391 8.020442 6.972266 6.044180 7.433924 4.661926 7.357905 5.568818 8.271846 5.218959 6.577760 6.645114 7.920250 2.132045 1.099856 4.424445 5.491161 8.862046 8.549615 8.421097 4.593573 9.333933 4.808506 7.183589 6.655233 8.778373 0.000000 2.876840 3.111043 2.902263 2.877000 5.364471 7.776235 6.632611 5.859983 7.278106 4.200780 6.940939 5.495259 8.209500 4.666071 6.075007 6.681218 7.943872 2.168991 1.105188 2.936732 3.973828 8.447727 8.485349 8.015101 4.508825 9.274518 4.162539 6.649259 6.772376 8.856822 1.791876 0.000000 2.582849 3.242236 3.898939 2.729473 4.945064 7.219847 6.348045 5.002278 6.421120 4.152085 6.990495 4.289609 7.127775 5.079129 6.439555 5.287333 6.635842 2.187682 1.102966 3.370666 4.143728 7.964407 7.898143 8.084713 3.218079 8.220155 4.932593 7.226062 5.216866 7.455611 1.803566 1.786459 0.000000 3.304955 6.392074 2.697090 4.559787 5.949950 7.832123 6.952940 6.258273 7.377443 5.270955 7.336917 6.014703 8.164211 5.758903 6.793979 6.961230 7.973691 5.228948 4.873566 2.146051 1.100581 7.980666 8.866566 8.258841 5.363120 9.093401 5.606174 7.385970 7.112472 8.790004 5.872271 4.202870 4.684079 0.000000 2.464009 5.942194 3.304865 3.937124 5.174294 6.992519 6.340312 5.096936 6.239821 4.773065 7.045379 4.559026 6.833865 5.671397 6.748560 5.344712 6.435607 4.699616 4.336409 2.167637 1.100890 7.237368 8.010025 8.020610 3.888289 7.808578 5.761024 7.552267 5.379606 7.184483 5.366714 4.048366 3.792842 1.810531 0.000000 2.880672 6.343865 3.002392 4.156654 4.804263 6.355321 5.665003 4.993518 5.923644 4.492401 6.189466 4.924515 6.672720 5.128706 5.947417 5.805563 6.615757 5.227754 5.296820 2.140706 1.105463 6.381707 7.434348 7.045976 4.553691 7.526509 5.313129 6.663495 6.129681 7.438134 6.388362 4.930361 5.019057 1.789821 1.783201 0.000000 C17H15NO3 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 0 266.18679999999983 AuxInfo=1/0/N:19,21,17,16,15,13,11,12,14,6,18,20,9,7,8,10,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36OO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s1;;;s5s6;s5;s6s8;s4s5;s7;s8;s9;s10;s11s14;s12;s13s16;s2s4;s18;s1s3;s20;s6;s6;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4243053 0.2538323 0.2089849 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= 12246 NPrTT= 63321 LenC2= 11049 LenP2D= 35679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.73D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -935.566796706229 -934.590539447722 0.976257258507 -935.581754221699 -0.991214773976 -935.982737156280 -0.400982934582 -936.003246606035 -0.020509449755 -936.013935576465 -0.010688970430 -936.016300867114 -0.002365290649 -936.016471271567 -0.000170404453 -936.016619955702 -0.000148684135 -936.016638809707 -0.000018854005 -936.016646666068 -0.000007856361 -936.016813330796 -0.000166664727 -936.016813634553 -0.000000303757 -936.016813645683 -0.000000011130 -936.016813829966 -0.000000184283 -936.016813882746 -0.000000052779 -936.016813884968 -0.000000002222 -936.016813885186 -0.000000000218 -936.016813885208 -0.000000000022 -936.016813885175 0.000000000033 -936.016813885 20 9.314828800906e+02 -5.423594982765e+03 1.935518206035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391478. IVT= 195178 IEndB= 195178 NGot= 4160749568 MDV= 3742356731 LenX= 3742356731 LenY= 3742298690 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206985. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 5.37D+02 1.32D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.85D+02 3.54D+00. 108 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 7.09D-01 5.96D-02. 108 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.40D-04 1.37D-03. 86 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 5.23D-08 2.55D-05. 16 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 7.58D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.96D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 537 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.737 -17.013 237.375 10.339 8.566 134.826 455.630 -52.119 489.756 32.894 19.314 234.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2474.700S Tue May 9 09:34:50 2017 -18.84888 -18.78911 -18.73990 -14.08241 -10.05212 -10.01107 -9.95386 -9.92841 -9.92284 -9.91970 -9.91650 -9.91621 -9.91408 -9.91269 -9.91083 -9.91051 -9.90889 -9.90810 -9.90698 -9.90548 -9.90215 -1.03991 -0.97636 -0.94595 -0.83243 -0.80635 -0.76902 -0.73054 -0.70751 -0.70012 -0.68522 -0.66324 -0.65075 -0.62846 -0.58728 -0.57360 -0.54980 -0.53139 -0.52793 -0.49023 -0.46578 -0.45659 -0.44524 -0.44042 -0.43656 -0.42717 -0.42028 -0.40617 -0.40321 -0.39858 -0.38931 -0.38572 -0.38214 -0.37334 -0.37004 -0.36396 -0.35945 -0.35459 -0.34582 -0.32991 -0.32425 -0.32201 -0.31843 -0.31441 -0.30562 -0.29535 -0.29236 -0.25846 -0.25616 -0.24160 -0.22425 -0.21487 -0.20491 -0.19974 -0.07696 -0.06943 -0.05214 -0.03613 -0.03213 -0.00913 0.00321 0.06636 0.07581 0.07944 0.09572 0.09860 0.10886 0.11523 0.11985 0.12323 0.12523 0.13199 0.13325 0.13468 0.14328 0.14496 0.15331 0.15924 0.16412 0.17436 0.17501 0.18039 0.18591 0.19940 0.20757 0.20872 0.21509 0.22050 0.22642 0.23085 0.23461 0.24594 0.25241 0.25796 0.26344 0.26745 0.27459 0.28084 0.28396 0.28512 0.29254 0.29618 0.30485 0.31350 0.31577 0.32431 0.34318 0.34702 0.35073 0.35722 0.35830 0.36420 0.36853 0.37075 0.37637 0.38720 0.39537 0.40041 0.40614 0.41092 0.41187 0.42218 0.43211 0.43419 0.43617 0.44552 0.45051 0.45675 0.46320 0.47611 0.49044 0.49914 0.51834 0.52416 0.52895 0.54476 0.55429 0.57039 0.57689 0.58615 0.59879 0.60776 0.61285 0.62815 0.63450 0.64077 0.65636 0.66470 0.68361 0.69780 0.72141 0.73455 0.74050 0.76898 0.77774 0.78955 0.80648 0.81234 0.82847 0.84154 0.85166 0.85856 0.88848 0.90597 0.91492 0.93143 0.93747 0.94603 0.96499 0.97009 0.97832 0.99306 1.00104 1.01815 1.03147 1.03755 1.06331 1.08174 1.10295 1.11389 1.11683 1.13536 1.14296 1.16321 1.18088 1.20432 1.22101 1.23638 1.24238 1.28086 1.30359 1.35703 1.42177 1.46733 1.48776 1.52329 1.64997 1.65921 1.72476 22.28159 22.35110 22.40966 22.45845 22.54056 22.57687 22.58799 22.60299 22.61231 22.61888 22.64481 22.67983 22.70373 22.71005 22.74649 22.79574 22.81353 31.49805 41.48142 41.51046 41.55139 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 O O O N 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 -0.234013 -0.230602 -0.198266 -0.225800 0.039869 -0.698509 0.301681 0.142406 0.275339 0.401303 -0.437359 -0.350000 -0.425107 -0.315565 -0.237189 -0.253905 -0.235538 0.197814 -0.771423 0.289677 -0.742223 0.243823 0.247298 0.244934 0.258706 0.242047 0.262691 0.230563 0.225587 0.225822 0.258499 0.254355 0.242576 0.251337 0.256554 0.262618 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 O O O N C C C C C C C C C C C C C C C C C -0.234013 -0.230602 -0.198266 -0.225800 0.039869 -0.207388 0.301681 0.142406 0.275339 0.401303 -0.192426 -0.091294 -0.183059 -0.052873 -0.006626 -0.028317 -0.009716 0.197814 -0.015993 0.289677 0.028287 0.00000 7.18245421e-01 -9.29932252e-01 1.52258478e+00 2.42736614e+02 -1.70131164e+01 2.37374771e+02 1.03386223e+01 8.56563801e+00 1.34826254e+02 -4.3522 -0.9316 -0.0003 -0.0002 0.0004 8.0959 22.5460 46.0571 54.7032 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3836 46.0511 54.6908 57.2899 66.7424 79.9654 90.6839 103.6525 129.6456 157.0402 161.7576 217.1652 240.8202 250.8039 277.0564 293.2385 346.4921 353.6388 384.5723 424.7201 435.8395 468.8441 496.1359 522.4120 532.4527 539.0878 557.0547 562.2980 565.8954 584.5352 625.9711 643.1919 691.5024 710.3820 741.5888 751.2195 760.9094 779.4835 789.8992 813.4526 836.8396 867.6191 900.8898 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