Gaussian 09 GINC-KIMIK2031 CBGUSER 000213907 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.2053999999998 0 1 AuxInfo=1/0/N:21,15,14,12,11,18,19,16,17,6,20,10,9,8,4,7,5,13,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,20.2/rA:39ON2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s5;s6s8;s7;s8;s9;s1s2s3;s11;s12s14;s10;s10;s16;s17;s18s19;s20;s4;s5;s6;s6;s7;s11;s12;s14;s15;s16;s17;s18;s19;s3;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9887.inp" -scrdir="/scratch/" chk=000213907.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 000213907 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 21 21 21 5 13 7 13 13 35 36 5 6 7 22 8 23 9 24 25 10 26 9 11 12 16 17 14 27 15 28 15 29 30 18 31 19 32 20 33 20 34 21 37 38 39 1.4595 1.3981 1.4779 1.3001 1.4041 1.0142 1.0137 1.561 1.5528 1.5527 1.1139 1.5075 1.109 1.5004 1.1032 1.1109 1.518 1.1292 1.415 1.3871 1.389 1.4045 1.4011 1.4055 1.0879 1.4052 1.0865 1.3963 1.088 1.0895 1.3951 1.0882 1.3967 1.0932 1.4044 1.0875 1.4029 1.0879 1.4947 1.0979 1.0998 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 5 7 13 13 35 5 5 5 6 6 7 1 1 1 4 4 8 4 4 4 9 9 24 2 2 2 4 4 10 5 5 9 6 6 8 7 7 16 8 8 14 9 9 15 1 1 2 11 11 15 12 12 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 20 20 20 37 37 38 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 20 20 20 21 21 21 21 21 21 13 13 35 36 36 6 7 22 7 22 22 4 8 23 8 23 23 9 24 25 24 25 25 4 10 26 10 26 26 9 11 11 8 12 12 16 17 17 14 27 27 15 28 28 2 3 3 15 29 29 14 30 30 18 31 31 19 32 32 20 33 33 20 34 34 19 21 21 37 38 39 38 39 39 116.6472 117.296 115.8601 115.2745 113.9512 106.0486 112.0662 108.2069 113.4458 108.5402 108.3657 114.7703 108.4587 100.9666 105.1023 113.4479 114.3013 105.3603 111.335 111.17 112.8113 110.3708 105.9001 111.7756 110.4983 107.4988 110.9915 107.9825 107.9194 110.6903 128.3064 121.0019 111.0883 128.3788 120.5317 118.4078 122.3261 119.2662 118.4497 120.9158 120.6331 118.4318 121.0895 120.4779 125.1879 109.1984 125.6078 120.5925 119.4895 119.9178 120.9899 119.2713 119.7387 120.4442 120.231 119.3244 120.3394 119.8183 119.8368 120.2805 119.735 119.9842 120.4283 119.5457 120.0256 119.2401 120.3274 120.4296 112.3082 110.6716 112.221 107.2489 106.9104 107.1901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 13 13 13 5 5 13 13 13 7 7 35 35 36 36 6 6 6 7 7 7 22 22 22 5 5 5 7 7 7 22 22 22 5 5 5 6 6 6 22 22 22 1 1 4 4 23 23 4 4 24 24 25 25 2 2 4 4 26 26 5 5 11 11 5 5 9 9 6 6 8 8 7 7 17 17 7 7 16 16 8 8 27 27 9 9 28 28 11 11 29 29 10 10 31 31 10 10 32 32 16 16 33 33 17 17 34 34 18 18 18 19 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 5 5 5 13 13 7 7 7 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 4 8 23 2 3 4 10 26 1 3 1 2 1 2 1 8 23 1 8 23 1 8 23 9 24 25 9 24 25 9 24 25 2 10 26 2 10 26 2 10 26 9 11 9 11 9 11 8 12 8 12 8 12 16 17 16 17 16 17 6 12 6 12 14 27 14 27 15 28 15 28 18 31 18 31 19 32 19 32 15 29 15 29 14 30 14 30 12 30 12 30 20 33 20 33 20 34 20 34 19 21 19 21 18 21 18 21 37 38 39 37 38 39 20.895 -96.2685 143.2934 -35.8479 144.9935 36.8628 161.0 -81.4656 4.431 -176.5463 153.0319 -26.1224 16.3337 -162.8206 -106.6668 12.3918 137.96 17.621 136.6796 -97.7521 137.0429 -103.8985 21.6697 -12.7213 -135.3325 106.8495 -136.1465 101.2423 -16.5757 103.3437 -19.2674 -137.0855 -45.8781 -169.7383 72.1616 74.1849 -49.6753 -167.7754 -165.2067 70.9331 -47.167 115.6159 -63.9507 -7.5858 172.8476 -132.6207 47.8128 8.5084 -171.8983 130.1664 -50.2402 -111.5909 68.0024 162.5088 -17.4659 -72.9049 107.1204 45.2334 -134.7413 -0.5585 179.8116 179.0447 -0.5852 -179.9248 0.5092 0.5482 -179.0177 -179.2946 0.3801 0.2649 179.9396 179.5797 -0.6275 -0.4448 179.348 -179.7241 1.1303 0.3014 -178.8442 -0.2133 179.977 179.3539 -0.4557 0.0677 179.92 -179.6091 0.2432 -0.0948 -179.9464 179.7141 -0.1375 0.3208 -179.8919 -179.4738 0.3135 -0.0344 -179.8307 179.111 -0.6852 -0.0497 -179.4345 -179.8365 0.7788 -0.0931 179.291 179.7021 -0.9137 -29.9433 89.883 -150.4238 150.6793 -89.4944 30.1988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11691 LenP2D= 37702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.19D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00524 0.00620 0.00674 0.00836 0.00986 0.01316 0.01429 0.01566 0.01569 0.01719 0.01738 0.02049 0.02056 0.02069 0.02083 0.02084 0.02085 0.02092 0.02103 0.02114 0.02127 0.02136 0.02160 0.02169 0.02856 0.03920 0.04122 0.04281 0.04352 0.04823 0.05250 0.05695 0.05898 0.06232 0.07157 0.07243 0.07289 0.08128 0.08175 0.08841 0.11208 0.15313 0.15694 0.15875 0.15997 0.15998 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16019 0.16045 0.16238 0.18997 0.19632 0.21856 0.22020 0.22058 0.22642 0.23035 0.23369 0.24062 0.24434 0.24742 0.25006 0.25662 0.25885 0.26467 0.27019 0.27261 0.30584 0.30699 0.31912 0.32240 0.32453 0.32566 0.32756 0.33209 0.33394 0.33725 0.33898 0.33954 0.34466 0.34876 0.34931 0.35041 0.35050 0.35074 0.35101 0.35209 0.35348 0.38568 0.41507 0.41743 0.41765 0.43835 0.44088 0.44703 0.45142 0.45207 0.45345 0.45557 0.45652 0.46556 0.46741 0.47119 0.51246 0.64392 RFO step: Lambda=-6.32971487D-08. 1 2 0.00035861 0.00000014 0.00000171 0.00000170 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.86277 2.68037 2.80004 2.46534 2.60968 1.91869 1.91852 2.94806 2.95174 2.94596 2.09103 2.86392 2.08424 2.87424 2.08575 2.09204 2.89029 2.10645 2.68053 2.66288 2.66478 2.67788 2.67124 2.67451 2.07105 2.67687 2.07138 2.67844 2.07063 2.07149 2.66721 2.07588 2.66982 2.06795 2.68255 2.07374 2.68009 2.07407 2.87214 2.08757 2.09342 2.08711 2.03563 2.02723 2.06927 2.09160 2.12127 1.84566 1.94137 1.86749 2.00117 1.89315 1.90941 1.98280 1.90774 1.79232 1.81505 1.97791 1.99276 1.80842 1.95223 1.93189 1.97276 1.93263 1.86719 1.92425 1.93771 1.90594 1.94878 1.86356 1.88117 1.92834 2.23817 2.11642 1.93397 2.25560 2.09358 2.09400 2.12100 2.06812 2.07252 2.10677 2.10390 2.07821 2.10660 2.09837 2.21831 1.91300 2.15114 2.09848 2.09525 2.08945 2.10716 2.08997 2.08605 2.10915 2.09102 2.08290 2.10406 2.05936 2.11937 2.11139 2.08820 2.08356 2.11738 2.08552 2.08027 2.05617 2.11230 2.11467 1.94696 1.94020 1.94531 1.87114 1.88502 1.87162 0.15142 -1.86689 2.29428 -0.43094 2.75113 0.76093 2.92998 -1.28138 -0.06100 3.03500 3.01110 -0.09189 -0.17877 3.00143 -1.68208 0.39022 2.56403 0.50084 2.57314 -1.53623 2.58536 -1.62552 0.54829 -0.38282 -2.51321 1.68955 -2.52820 1.62459 -0.45583 1.61532 -0.51508 -2.59551 -0.95846 -3.12113 1.10998 1.13449 -1.02818 -3.08024 -3.01783 1.10269 -0.94938 1.86905 -1.24860 -0.25398 2.91156 -2.41819 0.74734 0.23722 -2.91283 2.35388 -0.79618 -1.83463 1.29850 2.91524 -0.23877 -1.21288 1.91630 0.82856 -2.32545 0.01031 -3.12372 3.12990 -0.00413 3.12011 -0.02104 0.00476 -3.13640 -3.13177 0.01315 0.00069 -3.13757 3.11976 -0.03835 -0.00979 3.11529 -3.11938 0.05188 0.00998 -3.10195 -0.00202 3.13454 3.13913 -0.00749 0.00199 -3.13574 3.14027 0.00254 -0.00133 3.13641 -3.13791 -0.00017 -0.00117 3.13243 -3.12633 0.00727 0.00076 -3.13392 3.11166 -0.02303 0.01175 -3.11887 -3.12187 0.03070 -0.01157 3.11903 3.12313 -0.02946 -0.53034 1.55717 -2.63901 2.62260 -1.57308 0.51393 0.00014 -0.00002 -0.00001 -0.00001 0.00005 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 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 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00013 0.00010 0.00002 0.00013 0.00011 0.00009 0.00021 0.00004 0.00002 0.00014 0.00014 0.00011 0.00023 0.00002 0.00008 0.00018 0.00007 0.00014 0.00024 -0.00004 0.00003 0.00013 -0.00009 0.00001 -0.00005 0.00005 -0.00018 -0.00007 -0.00014 -0.00015 -0.00018 -0.00019 -0.00015 -0.00016 0.00023 0.00004 0.00017 -0.00001 0.00013 -0.00005 0.00012 0.00013 0.00003 0.00004 -0.00004 -0.00013 0.00007 -0.00002 -0.00005 0.00004 -0.00006 0.00003 -0.00008 -0.00009 0.00010 0.00009 0.00001 0.00017 -0.00016 -0.00001 -0.00016 -0.00009 -0.00007 0.00000 -0.00003 0.00010 -0.00011 0.00001 0.00014 0.00001 0.00007 -0.00006 0.00004 -0.00006 0.00004 -0.00005 0.00010 0.00011 -0.00006 -0.00005 -0.00010 -0.00006 -0.00001 0.00004 0.00003 -0.00001 0.00002 -0.00002 -0.00064 -0.00065 -0.00064 -0.00059 -0.00061 -0.00060 0.00083 -0.00001 -0.00004 -0.00004 0.00011 0.00001 0.00004 -0.00020 0.00003 -0.00002 0.00002 -0.00022 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00008 -0.00003 -0.00006 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00012 0.00013 0.00016 -0.00008 -0.00010 -0.00008 0.00019 0.00009 -0.00003 -0.00006 -0.00011 -0.00012 -0.00016 -0.00037 0.00019 0.00029 0.00015 0.00002 0.00009 -0.00016 0.00011 0.00000 -0.00005 0.00006 0.00002 0.00000 -0.00006 0.00005 -0.00008 -0.00007 0.00010 -0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00007 -0.00007 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00005 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00004 0.00004 0.00003 -0.00004 -0.00006 -0.00002 -0.00019 -0.00026 -0.00016 0.00005 0.00004 -0.00032 -0.00034 -0.00042 0.00025 0.00026 0.00024 0.00023 -0.00007 -0.00008 0.00006 -0.00008 0.00042 0.00009 -0.00005 0.00045 0.00013 -0.00001 0.00049 0.00005 -0.00014 -0.00003 -0.00013 -0.00031 -0.00020 0.00008 -0.00011 0.00001 0.00012 0.00009 0.00019 0.00014 0.00012 0.00021 -0.00004 -0.00007 0.00003 -0.00001 -0.00025 0.00011 -0.00013 -0.00048 -0.00072 0.00005 0.00017 0.00022 0.00035 0.00023 0.00036 -0.00022 -0.00039 -0.00018 -0.00035 -0.00019 -0.00036 -0.00012 -0.00023 0.00010 -0.00001 0.00032 0.00029 0.00006 0.00003 -0.00014 -0.00007 -0.00001 0.00006 -0.00008 -0.00007 0.00009 0.00009 0.00002 0.00020 -0.00015 0.00003 -0.00009 -0.00005 -0.00005 -0.00001 -0.00002 0.00010 -0.00009 0.00003 0.00007 -0.00006 0.00003 -0.00010 0.00004 -0.00004 0.00004 -0.00004 0.00008 0.00010 -0.00010 -0.00008 -0.00010 -0.00008 -0.00002 0.00000 0.00004 0.00002 0.00002 0.00000 -0.00099 -0.00099 -0.00097 -0.00097 -0.00097 -0.00095 2.86360 2.68036 2.80000 2.46530 2.60979 1.91870 1.91856 2.94786 2.95177 2.94594 2.09104 2.86370 2.08422 2.87423 2.08573 2.09206 2.89030 2.10645 2.68062 2.66285 2.66471 2.67787 2.67122 2.67453 2.07105 2.67692 2.07137 2.67840 2.07063 2.07149 2.66723 2.07588 2.66982 2.06796 2.68254 2.07373 2.68010 2.07406 2.87211 2.08758 2.09342 2.08711 2.03550 2.02736 2.06943 2.09152 2.12118 1.84558 1.94157 1.86758 2.00114 1.89309 1.90930 1.98267 1.90758 1.79195 1.81525 1.97820 1.99292 1.80844 1.95232 1.93173 1.97286 1.93262 1.86714 1.92431 1.93774 1.90594 1.94872 1.86361 1.88110 1.92827 2.23827 2.11640 1.93394 2.25562 2.09359 2.09396 2.12104 2.06812 2.07252 2.10678 2.10388 2.07819 2.10661 2.09837 2.21838 1.91293 2.15114 2.09848 2.09523 2.08946 2.10716 2.08997 2.08605 2.10916 2.09100 2.08291 2.10406 2.05940 2.11932 2.11138 2.08820 2.08358 2.11738 2.08553 2.08025 2.05617 2.11231 2.11465 1.94700 1.94023 1.94534 1.87110 1.88497 1.87160 0.15123 -1.86715 2.29413 -0.43089 2.75117 0.76061 2.92964 -1.28180 -0.06075 3.03526 3.01134 -0.09166 -0.17884 3.00134 -1.68203 0.39014 2.56445 0.50093 2.57310 -1.53578 2.58549 -1.62553 0.54878 -0.38277 -2.51335 1.68952 -2.52832 1.62428 -0.45603 1.61540 -0.51518 -2.59550 -0.95834 -3.12104 1.11017 1.13464 -1.02806 -3.08003 -3.01787 1.10262 -0.94935 1.86904 -1.24885 -0.25387 2.91143 -2.41868 0.74662 0.23727 -2.91266 2.35410 -0.79583 -1.83440 1.29885 2.91502 -0.23916 -1.21306 1.91595 0.82836 -2.32581 0.01018 -3.12396 3.13000 -0.00414 3.12043 -0.02075 0.00481 -3.13637 -3.13191 0.01308 0.00069 -3.13750 3.11968 -0.03842 -0.00971 3.11537 -3.11936 0.05208 0.00983 -3.10192 -0.00211 3.13450 3.13908 -0.00750 0.00197 -3.13564 3.14018 0.00257 -0.00126 3.13635 -3.13788 -0.00027 -0.00114 3.13239 -3.12629 0.00723 0.00085 -3.13382 3.11156 -0.02311 0.01165 -3.11895 -3.12189 0.03070 -0.01153 3.11905 3.12315 -0.02945 -0.53133 1.55618 -2.63998 2.62163 -1.57405 0.51298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000012 0.001873 0.000359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.392167e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 21 21 21 5 13 7 13 13 35 36 5 6 7 22 8 23 9 24 25 10 26 9 11 12 16 17 14 27 15 28 15 29 30 18 31 19 32 20 33 20 34 21 37 38 39 1.5149 1.4184 1.4817 1.3046 1.381 1.0153 1.0152 1.56 1.562 1.5589 1.1065 1.5155 1.1029 1.521 1.1037 1.1071 1.5295 1.1147 1.4185 1.4091 1.4101 1.4171 1.4136 1.4153 1.096 1.4165 1.0961 1.4174 1.0957 1.0962 1.4114 1.0985 1.4128 1.0943 1.4195 1.0974 1.4182 1.0976 1.5199 1.1047 1.1078 1.1044 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 5 7 13 13 35 5 5 5 6 6 7 1 1 1 4 4 8 4 4 4 9 9 24 2 2 2 4 4 10 5 5 9 6 6 8 7 7 16 8 8 14 9 9 15 1 1 2 11 11 15 12 12 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 20 20 20 37 37 38 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 20 20 20 21 21 21 21 21 21 13 13 35 36 36 6 7 22 7 22 22 4 8 23 8 23 23 9 24 25 24 25 25 4 10 26 10 26 26 9 11 11 8 12 12 16 17 17 14 27 27 15 28 28 2 3 3 15 29 29 14 30 30 18 31 31 19 32 32 20 33 33 20 34 34 19 21 21 37 38 39 38 39 39 116.6329 116.1519 118.5605 119.8398 121.5401 105.7485 111.2323 106.9993 114.6583 108.4696 109.4009 113.6058 109.3054 102.6924 103.995 113.3259 114.1769 103.615 111.8547 110.6894 113.0307 110.7314 106.9821 110.2514 111.0228 109.2022 111.6567 106.7739 107.7833 110.4859 128.2377 121.2622 110.8085 129.2366 119.9532 119.9774 121.5243 118.4946 118.7465 120.7089 120.5445 119.0724 120.6994 120.2279 127.0996 109.6069 123.2514 120.2338 120.0488 119.7167 120.7313 119.7463 119.522 120.8451 119.8066 119.3416 120.5539 117.9926 121.431 120.9739 119.6452 119.3792 121.3168 119.4916 119.1904 117.8097 121.0258 121.1614 111.5524 111.165 111.458 107.2086 108.0039 107.2359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 13 13 13 5 5 13 13 13 7 7 35 35 36 36 6 6 6 7 7 7 22 22 22 5 5 5 7 7 7 22 22 22 5 5 5 6 6 6 22 22 22 1 1 4 4 23 23 4 4 24 24 25 25 2 2 4 4 26 26 5 5 11 11 5 5 9 9 6 6 8 8 7 7 17 17 7 7 16 16 8 8 27 27 9 9 28 28 11 11 29 29 10 10 31 31 10 10 32 32 16 16 33 33 17 17 34 34 18 18 18 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 5 5 5 13 13 7 7 7 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 4 8 23 2 3 4 10 26 1 3 1 2 1 2 1 8 23 1 8 23 1 8 23 9 24 25 9 24 25 9 24 25 2 10 26 2 10 26 2 10 26 9 11 9 11 9 11 8 12 8 12 8 12 16 17 16 17 16 17 6 12 6 12 14 27 14 27 15 28 15 28 18 31 18 31 19 32 19 32 15 29 15 29 14 30 14 30 12 30 12 30 20 33 20 33 20 34 20 34 19 21 19 21 18 21 18 21 37 38 39 37 38 8.676 -106.965 131.4527 -24.6911 157.628 43.5978 167.8756 -73.4177 -3.4948 173.8927 172.5233 -5.265 -10.2427 171.969 -96.3762 22.3581 146.908 28.696 147.4303 -88.0197 148.1304 -93.1353 31.4146 -21.9337 -143.9964 96.8039 -144.855 93.0823 -26.1174 92.5509 -29.5119 -148.7115 -54.9159 -178.8279 63.5974 65.0017 -58.9102 -176.4849 -172.9087 63.1794 -54.3954 107.0886 -71.5396 -14.5518 166.8199 -138.5523 42.8195 13.5919 -166.8929 134.8672 -45.6176 -105.1167 74.3984 167.031 -13.6804 -69.4928 109.7958 47.4728 -133.2386 0.5904 -178.9762 179.33 -0.2366 178.7693 -1.2056 0.2726 -179.7022 -179.4373 0.7537 0.0396 -179.7694 178.749 -2.1972 -0.561 178.4927 -178.7272 2.9724 0.5717 -177.7287 -0.1159 179.5961 179.859 -0.429 0.1143 -179.6646 179.9242 0.1453 -0.0763 179.7031 -179.7893 -0.0099 -0.0672 179.4748 -179.1253 0.4167 0.0438 -179.5604 178.2849 -1.3193 0.6732 -178.6979 -178.87 1.759 -0.6631 178.707 178.9422 -1.6877 -30.3862 89.2191 -151.2043 150.2639 -90.1308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13230 0.85938 0.94419 0.88112 1.21229 1.08524 1.15161 0.38318 0.30301 0.30941 1.15963 0.83047 0.86725 0.74159 0.98883 0.94541 1.02317 0.05062 0.24045 0.24194 1.15920 0.83117 0.83398 0.75141 0.99608 1.06506 1.06102 0.18348 0.36436 0.33508 1.17433 0.81402 0.72175 0.58758 0.85370 0.86271 0.90167 0.05519 0.08584 0.16470 1.17443 0.81385 0.73761 0.66147 0.90974 0.74189 0.90675 0.11994 0.05183 0.16873 1.17421 0.81406 0.71834 0.69047 0.88734 0.90217 0.90690 0.09687 0.19758 0.19374 1.17433 0.81399 0.72494 0.68398 0.88389 0.86214 0.85921 0.05461 0.13701 0.16919 1.17434 0.81377 0.75758 0.37957 0.92950 0.86576 0.82060 -0.10811 -0.04686 0.08769 1.17439 0.81378 0.75978 0.38669 0.90989 0.87737 0.81009 -0.07576 -0.03982 0.08692 1.17436 0.81385 0.75535 0.39939 0.86827 0.81002 0.92417 -0.07144 0.09236 -0.25566 1.17435 0.81401 0.75290 0.54057 0.93374 0.88503 0.81513 0.08418 0.20209 0.21436 1.17433 0.81403 0.75023 0.54236 0.92591 0.89069 0.82436 0.08067 0.19878 0.21832 1.17447 0.81428 0.78867 0.23365 0.87013 0.84153 0.78940 0.14225 0.13743 0.07692 1.17438 0.81414 0.75488 0.51110 0.94247 0.86890 0.81185 0.15831 0.04653 0.15800 1.17440 0.81413 0.75702 0.51332 0.92457 0.88063 0.81145 0.01412 0.13973 0.19909 1.17434 0.81400 0.74999 0.53333 0.88939 0.81506 0.93310 0.11783 0.19811 0.19569 1.17435 0.81396 0.75148 0.54958 0.88965 0.80575 0.93407 0.11825 0.19300 0.16938 1.17435 0.81401 0.74999 0.54221 0.89139 0.81500 0.92538 0.17359 0.22672 0.10640 1.17436 0.81399 0.74988 0.54701 0.88841 0.81083 0.93188 0.13061 0.19647 0.17343 1.17438 0.81403 0.75870 0.36624 0.87111 0.80166 0.92148 -0.05560 0.11905 -0.22937 1.17416 0.81429 0.72479 0.72041 0.89523 0.91966 0.93406 0.17473 0.21693 0.25121 0.51439 0.23803 0.51655 0.23929 0.51259 0.24815 0.50767 0.22765 0.50774 0.25779 0.51927 0.22502 0.52014 0.22950 0.51970 0.24993 0.51937 0.25204 0.52183 0.24758 0.51224 0.21022 0.52116 0.24675 0.52081 0.24563 0.49675 0.19789 0.49673 0.19127 0.51328 0.26262 0.51052 0.25624 0.51306 0.26095 -1.0402 0.3054 -0.6010 1.2395 -113.6815 -113.4070 -116.5956 8.6281 -0.9042 -0.5592 0.8799 1.1544 -2.0342 8.6281 -0.9042 -0.5592 -39.3566 -46.5457 -13.0002 -36.4091 21.5740 7.9181 11.3664 -7.6068 32.7258 -5.9213 -6411.5315 -1528.6229 -701.3705 -0.0302 -22.3014 -32.8610 -107.1585 4.4770 -32.1644 -1395.2464 -1242.9556 -375.8455 26.4831 -87.2514 -29.4598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:21,15,14,12,11,18,19,16,17,6,20,10,9,8,4,7,5,13,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,20.2/rA:39ON2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s5;s6s8;s7;s8;s9;s1s2s3;s11;s12s14;s10;s10;s16;s17;s18s19;s20;s4;s5;s6;s6;s7;s11;s12;s14;s15;s16;s17;s18;s19;s3;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438478 0.000000 2.287692 2.363223 0.000000 2.573219 2.494969 4.129157 0.000000 1.514910 2.945486 3.652731 1.560048 0.000000 3.370746 3.114024 4.513604 1.561994 2.489244 0.000000 2.821248 1.481718 3.678036 1.558935 2.574012 2.627154 0.000000 2.471803 3.977814 4.321959 2.423654 1.515522 2.420401 3.752512 0.000000 3.352666 4.045477 4.755533 2.423160 2.411142 1.520982 3.771554 1.418478 0.000000 4.314903 2.482091 4.842416 2.555278 3.936473 3.106885 1.529477 4.904573 4.551767 0.000000 3.257369 5.191202 5.035137 3.797886 2.631729 3.759490 5.087163 1.409136 2.464214 6.301124 0.000000 4.579307 5.305074 5.775156 3.802520 3.743653 2.648612 5.124686 2.449079 1.410139 5.754399 2.853884 0.000000 1.418389 1.304601 1.380985 2.787595 2.496640 3.397626 2.366741 3.426880 3.836922 3.669727 4.408096 5.049679 0.000000 4.505449 6.220083 6.004573 4.791638 3.883007 4.332335 6.154513 2.430433 2.826074 7.215101 1.415290 2.463228 5.492790 0.000000 5.041377 6.264663 6.324510 4.789869 4.309186 3.899263 6.166683 2.806704 2.436454 6.981330 2.456040 1.416537 5.757829 1.417370 0.000000 5.301163 3.794255 6.141004 3.205000 4.639544 3.848745 2.552115 5.598335 5.247166 1.417072 6.965620 6.401854 4.893360 7.869610 7.624819 0.000000 5.045043 2.822583 4.992748 3.580696 4.900667 3.640296 2.568715 5.686218 5.116323 1.413558 7.076298 6.150460 4.089322 7.853755 7.453489 2.432593 0.000000 6.643663 4.932562 7.294171 4.490128 5.984777 4.840245 3.856502 6.825554 6.289036 2.459915 8.202581 7.299031 6.121545 8.998002 8.599603 1.411425 2.815301 0.000000 6.440957 4.230458 6.358357 4.764056 6.188592 4.674928 3.865884 6.897217 6.179536 2.454506 8.296425 7.079012 5.500101 8.983896 8.447746 2.807981 1.412807 2.430027 0.000000 7.156741 5.134302 7.412609 5.161017 6.674644 5.212065 4.397731 7.419276 6.719173 2.868552 8.822607 7.621823 6.400924 9.525651 8.993149 2.463638 2.467865 1.419546 1.418240 0.000000 8.667513 6.613939 8.849753 6.623962 8.156609 6.554337 5.917215 8.829860 8.034380 4.388242 10.222825 8.815247 7.887372 10.845074 10.210171 3.859163 3.863272 2.559138 2.559722 1.519869 0.000000 3.426755 3.442647 5.167401 1.106523 2.160441 2.181588 2.191044 2.918083 2.929218 2.824174 4.172836 4.192615 3.804796 5.134025 5.138423 2.950568 4.044015 4.205848 5.031565 5.122694 6.519278 0.000000 2.060495 3.661582 4.318556 2.238931 1.102933 3.420076 3.097742 2.209622 3.294243 4.456453 2.943776 4.548500 3.209098 4.296409 4.939540 4.926148 5.593916 6.310783 6.843797 7.175775 8.652175 2.387445 0.000000 4.417845 3.909280 5.542960 2.222970 3.396274 1.103730 3.177143 3.274994 2.201168 3.176499 4.537008 2.960615 4.401578 4.942935 4.304793 3.596920 3.655344 4.355223 4.401692 4.727409 5.944131 2.382826 4.177646 0.000000 3.471245 2.701226 4.009633 2.210721 3.056710 1.107062 2.687600 3.063826 2.175104 3.036894 4.342630 3.086040 3.085821 4.856516 4.349768 4.072771 3.156275 4.956776 4.235231 5.044705 6.369951 3.055939 4.093844 1.776957 0.000000 2.986368 2.127082 4.027811 2.162360 2.802557 3.548394 1.114684 4.213544 4.521820 2.150169 5.433491 5.920312 2.765584 6.640539 6.840917 2.741890 3.337324 4.104696 4.522541 4.858068 6.353547 2.446568 2.927797 4.066768 3.757278 0.000000 3.306002 5.547099 5.153651 4.325903 2.917463 4.601655 5.479043 2.182682 3.458291 6.820423 1.095953 3.949829 4.624585 2.186484 3.452027 7.463262 7.684507 8.771732 8.960449 9.470780 10.911782 4.653737 2.891231 5.425308 5.171358 5.629051 0.000000 5.415570 5.745544 6.389257 4.342192 4.594285 2.941285 5.551159 3.447770 2.183630 5.916027 3.949991 1.096127 5.676772 3.455357 2.184368 6.519985 6.127842 7.233799 6.881818 7.412655 8.477418 4.692734 5.447611 2.931830 3.211902 6.448670 5.045940 0.000000 5.310849 7.192257 6.758547 5.824779 4.799301 5.427074 7.170697 3.427521 3.921733 8.279977 2.180993 3.451323 6.368338 1.095729 2.179288 8.922378 8.932273 10.066880 10.075530 10.617171 11.936409 6.130810 5.078329 6.025512 5.933223 7.593537 2.520949 4.353849 0.000000 6.103098 7.261841 7.256500 5.823734 5.404356 4.814307 7.190800 3.902848 3.430755 7.920268 3.444926 2.179233 6.770271 2.177556 1.096184 8.540886 8.306926 9.434289 9.222788 9.765273 10.905528 6.138777 6.023602 5.090124 5.194964 7.902804 4.352836 2.512261 2.500691 0.000000 5.227274 4.172476 6.410344 3.136485 4.407800 4.066281 2.752876 5.434015 5.282814 2.182286 6.720555 6.482173 5.089520 7.696671 7.591128 1.098509 3.431584 2.172175 3.906290 3.451516 4.730366 2.572561 4.459276 3.858441 4.531272 2.605420 7.118061 6.724958 8.702686 8.539246 0.000000 4.723191 2.401513 4.248252 3.768322 4.858708 3.694102 2.748304 5.573271 5.034420 2.155862 6.902903 6.023882 3.576407 7.651643 7.270677 3.415631 1.094313 3.909094 2.192257 3.464577 4.750409 4.479431 5.664744 3.948095 2.940381 3.606705 7.502382 6.028809 8.704393 8.109537 4.324304 0.000000 7.458303 5.911088 8.272427 5.223067 6.681806 5.630625 4.725985 7.510634 7.005443 3.449200 8.845745 7.977893 7.055347 9.632052 9.244828 2.174530 3.912577 1.097376 3.427648 2.178944 2.763267 4.739911 6.881313 5.048605 5.880510 4.824547 9.388236 7.903990 10.678751 10.058525 2.492517 5.006179 0.000000 7.135962 4.845321 6.757017 5.641129 7.007186 5.376530 4.741437 7.628140 6.830407 3.443582 9.002207 7.616585 6.075548 9.609861 8.992414 3.905456 2.174253 3.426766 1.097551 2.175859 2.761495 6.008112 7.739345 5.120542 4.769825 5.452712 9.702954 7.321915 10.694693 9.702868 5.003717 2.523965 4.337944 0.000000 3.229555 2.590989 1.015328 4.754144 4.518096 5.057907 4.046285 5.212222 5.480190 4.975853 5.991449 6.463137 2.068504 6.899691 7.105823 6.329911 4.877300 7.362297 6.159100 7.314305 8.685535 5.798205 5.204909 6.010813 4.387797 4.430155 6.157267 6.959770 7.670560 7.997096 6.732162 4.009400 8.382578 6.423051 0.000000 2.413406 3.261317 1.015239 4.639964 3.848845 4.973600 4.447598 4.303645 4.909112 5.713470 4.736141 5.806028 2.081601 5.657256 6.130427 6.971331 5.933800 8.172902 7.308771 8.344806 9.792819 5.652739 4.441587 6.054013 4.561284 4.741172 4.731190 6.513702 6.283848 7.024480 7.155103 5.199333 9.127191 7.711010 1.772009 0.000000 9.219255 7.237241 9.528540 7.135710 8.655357 7.237292 6.412241 9.415102 8.708235 4.908985 10.801296 9.544850 8.510398 11.484643 10.914973 4.118305 4.617489 2.727746 3.430331 2.182638 1.104693 6.897285 9.031890 6.613429 7.166217 6.684516 11.434765 9.259828 12.567043 11.638659 4.813468 5.573451 2.523080 3.751444 9.394353 10.474117 0.000000 9.048466 7.110331 9.320908 6.866851 8.422100 6.583349 6.382737 8.923137 7.995048 4.886869 10.283800 8.621624 8.336985 10.775388 10.022271 4.354223 4.362839 3.089214 3.096444 2.180140 1.107789 6.722393 8.965440 5.834963 6.436651 6.924497 11.049954 8.167135 11.857466 10.630144 5.184469 5.214671 3.198476 3.207868 9.206032 10.224352 1.780913 0.000000 9.111474 6.902647 9.022108 7.261866 8.757266 7.151096 6.415775 9.448548 8.643961 4.906407 10.848710 9.414194 8.191929 11.469907 10.819520 4.614041 4.117644 3.432187 2.724060 2.181272 1.104449 7.289035 9.310862 6.628788 6.811922 6.880992 11.537659 9.051237 12.565465 11.504561 5.560314 4.832679 3.757439 2.513960 8.735344 9.992989 1.787278 1.781028 0.000000 0.5818497 0.1766957 0.1524156 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= 242 242 243 243 243 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11601 LenP2D= 37275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.72D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 240 240 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.915812864701 -880.001654617757 -0.085841753055 -880.183681280691 -0.182026662934 -879.330775213296 0.852906067395 -880.157629133671 -0.826853920375 -880.267006617630 -0.109377483959 -880.267323979818 -0.000317362188 -880.267475141514 -0.000151161697 -880.267488662911 -0.000013521397 -880.267279517208 0.000209145703 -880.267279819293 -0.000000302085 -880.267279987309 -0.000000168016 -880.267280334012 -0.000000346703 -880.267280367190 -0.000000033178 -880.267280369559 -0.000000002369 -880.267280369858 -0.000000000299 -880.267280369834 0.000000000024 -880.267280370 17 8.765598468334e+02 -5.248664985941e+03 1.891963008874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.09242280e-01 1.20159843e-01 -2.36436516e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 7 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 -0.007512972 -0.018974549 0.004102477 -0.002972356 0.000403061 0.012224304 0.011814104 -0.002920633 -0.010488623 0.000283623 0.004386034 -0.008183229 -0.002567862 0.007318491 -0.015911182 0.009578111 0.001869791 0.006892070 -0.000181041 -0.014801237 -0.006998116 0.013742143 0.007649260 -0.003407423 0.003864725 -0.007742018 -0.007657304 -0.005157521 -0.007002272 -0.006102205 -0.009463228 -0.003814325 -0.001911890 -0.002795773 0.005518223 0.004796296 0.001247505 -0.004908783 0.007791602 -0.010370916 -0.006097861 -0.002533293 -0.001048563 0.010908529 0.007406925 -0.002216854 0.000440206 -0.002832296 -0.007493430 -0.004048206 0.008683940 0.001406526 0.001644637 -0.003009163 0.000407296 0.000107229 0.001907679 0.007165151 0.002124116 0.001342461 0.009955998 0.005140249 0.002642440 -0.002060703 -0.002571121 0.004103042 0.001108332 0.006118643 0.001483920 0.000475416 0.000834187 -0.000076277 -0.000884156 0.000310330 -0.002141959 -0.001908446 0.006339562 0.005528154 -0.002887544 -0.003579815 -0.002834540 0.003103651 0.004746378 0.002899926 -0.005386958 0.000433474 0.000391126 -0.003011695 0.003087869 0.002025507 -0.002626478 -0.001428726 -0.006043429 -0.002133236 -0.002453520 -0.001898749 0.004347089 0.002537878 -0.003995946 0.002864106 0.000644060 0.005316884 0.006621488 0.001191844 0.007146073 -0.008774742 0.002238783 -0.001781467 0.002131400 0.000371917 -0.004192036 0.000471376 0.005438075 0.001217642 0.000866437 -0.001459765 0.004096659 0.018974549 0.005683727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.279213241675 -880.279249823165 -0.000036581490 -880.279248815467 0.000001007698 -880.279250269214 -0.000001453747 -880.279250323314 -0.000000054099 -880.279250347821 -0.000000024507 -880.279250348737 -0.000000000916 -880.279250348829 -0.000000000092 -880.279250348799 0.000000000030 -880.279250349 9 8.757956214029e+02 -5.205097653846e+03 1.870675078244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785754 -14.007388 -13.961421 -10.008934 -9.963000 -9.931772 -9.913394 -9.912484 -9.909262 -9.908721 -9.908375 -9.907263 -9.905713 -9.904233 -9.898536 -9.896239 -9.893988 -9.893086 -9.890363 -9.885241 -9.885132 -0.970167 -0.843712 -0.810627 -0.790098 -0.765202 -0.739591 -0.699713 -0.687301 -0.664553 -0.660245 -0.633554 -0.626694 -0.586204 -0.564185 -0.545709 -0.535010 -0.521678 -0.511835 -0.489467 -0.484558 -0.457014 -0.441917 -0.434093 -0.425459 -0.416560 -0.410100 -0.404202 -0.391688 -0.383588 -0.377941 -0.371529 -0.364185 -0.357819 -0.356732 -0.354416 -0.341368 -0.332685 -0.327704 -0.320940 -0.310987 -0.303020 -0.295081 -0.292843 -0.287930 -0.283328 -0.279431 -0.235988 -0.224754 -0.217525 -0.213257 -0.201259 -0.197081 -0.183486 -0.048188 -0.037872 -0.027200 -0.021168 0.013852 0.050773 0.076711 0.082919 0.093133 0.097892 0.100670 0.103705 0.110563 0.111755 0.119831 0.127248 0.130725 0.135808 0.141958 0.143882 0.152991 0.156090 0.159498 0.163239 0.169167 0.171281 0.173560 0.177678 0.189325 0.196158 0.200096 0.210037 0.214794 0.219715 0.230039 0.233803 0.238406 0.248197 0.255845 0.259357 0.261122 0.263130 0.274151 0.277320 0.284827 0.293512 0.302005 0.309093 0.311881 0.325076 0.329946 0.335981 0.339251 0.341117 0.346479 0.356595 0.362584 0.365225 0.373015 0.377199 0.381589 0.385604 0.390896 0.397184 0.399692 0.402918 0.406497 0.416632 0.420826 0.426743 0.427597 0.432694 0.438458 0.441736 0.446384 0.452565 0.456381 0.462384 0.470840 0.479163 0.484076 0.498671 0.506220 0.514443 0.530863 0.539564 0.545482 0.550074 0.563789 0.577123 0.587332 0.617427 0.623302 0.625675 0.642198 0.650297 0.665076 0.675742 0.676660 0.685879 0.707722 0.722515 0.726546 0.758085 0.765988 0.781579 0.784310 0.796042 0.820746 0.853148 0.862246 0.890324 0.902963 0.907938 0.924805 0.938084 0.942175 0.957576 0.970956 0.976272 0.985063 0.996786 1.018911 1.028503 1.036281 1.061776 1.064256 1.068189 1.080845 1.089441 1.106717 1.115201 1.129677 1.172956 1.178592 1.190577 1.203429 1.215676 1.236389 1.254650 1.280114 1.299227 1.324052 1.366730 1.399593 1.451776 1.476523 1.482293 1.536347 1.556338 1.793700 22.302765 22.374143 22.436792 22.521515 22.556179 22.579398 22.587046 22.594421 22.627892 22.660103 22.670502 22.681400 22.692235 22.700608 22.721077 22.733048 22.793025 22.804541 31.470667 31.588010 41.550509 29.116241 22.046209 22.046190 15.959016 15.958360 15.957988 15.957058 15.953644 15.956201 15.953531 15.953913 15.956253 15.954796 15.956605 15.954130 15.955770 15.954449 15.955012 15.954818 15.956202 15.954103 2.372809 2.101089 1.742680 1.597042 1.529311 1.538968 1.568982 1.604502 1.587421 1.604652 1.613164 1.530875 1.601790 1.660592 1.460047 1.448634 1.454091 1.500383 1.382014 1.401550 1.154034 1.233102 1.182200 1.419383 1.415605 1.465052 1.326254 1.341670 1.324474 1.324936 1.358579 0.942892 1.193419 1.386926 1.333590 1.267938 1.463338 1.271120 1.215488 1.384124 1.349208 1.382979 1.430914 1.390043 1.412363 1.603941 1.842763 1.407487 1.279858 1.146006 1.310630 1.903958 1.722453 1.502755 1.407885 1.377634 1.444082 2.072317 1.997900 1.533370 1.216736 1.226218 1.586112 1.238560 1.431585 1.158652 1.234400 1.470386 1.271452 1.138279 1.317566 1.228152 1.279068 1.343408 1.334703 1.642677 1.479874 1.269970 1.546006 1.063117 1.348534 1.090580 1.678584 0.976963 1.530668 1.338625 1.667283 1.310087 1.086921 1.283925 1.444271 1.427569 1.515081 1.335952 1.409308 1.528454 1.317897 1.470481 1.590005 1.712256 1.473490 1.421274 1.725728 1.761347 1.489272 1.485669 1.544062 1.804932 1.646243 1.671043 1.690847 1.826025 1.630800 1.833242 1.889588 2.044967 1.882970 1.919171 1.917011 1.887165 1.915864 1.911597 1.813875 1.689049 2.138054 1.906415 2.074804 2.163705 1.929731 1.949000 1.975162 1.973875 2.516883 2.615625 2.074825 2.074074 1.860782 2.369972 1.776447 2.060219 2.082624 2.184695 2.026173 2.227435 1.891064 2.758375 3.039330 2.763724 2.807265 2.290983 2.090423 2.140745 1.960889 2.043972 2.339064 2.605724 2.320928 2.442608 2.462980 2.494004 2.351973 2.266819 2.615189 2.641606 2.921078 3.106704 2.837486 2.952853 2.888929 2.984414 2.896508 2.986509 2.861663 2.951862 3.038613 2.977523 2.905509 2.897715 2.720342 2.932095 2.946879 2.844841 2.852663 2.785568 2.722335 2.844849 2.757349 2.812845 2.722109 2.745070 2.700028 2.885414 2.755711 2.609731 2.785052 3.193006 2.876334 3.257017 3.002911 3.146585 2.914761 3.152476 3.801105 5.222169 57.410852 57.405653 57.398559 57.413818 57.415003 57.404742 57.411356 57.410273 57.403652 57.409085 57.399918 57.395662 57.387924 57.385394 57.382912 57.397039 57.384399 57.382664 80.072758 80.070436 105.843077 8.757956214029D+02 PT4583.100S 2017-11-26T00:45:00.000+01:00 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 O N N 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 -0.261738 -0.089357 -0.580840 -0.221492 -0.286244 -0.581677 -0.363286 0.326148 0.296683 0.489327 -0.416367 -0.419682 0.131276 -0.240566 -0.228435 -0.420849 -0.399478 -0.419052 -0.416880 0.458313 -0.825469 0.247582 0.244165 0.239265 0.264680 0.234469 0.255713 0.250362 0.230374 0.228588 0.230591 0.277539 0.232089 0.233564 0.305357 0.311998 0.224101 0.233234 0.225992 0.00000 -9.93177 -9.91339 -9.91248 -9.90926 -9.90872 -9.90838 -9.90726 -9.90571 -9.90423 -9.89854 -9.89624 -9.89399 -9.89309 -9.89036 -9.88524 -9.88513 -0.97017 -0.84371 -0.81063 -0.79010 -0.76520 -0.73959 -0.69971 -0.68730 -0.66455 -0.66024 -0.63355 -0.62669 -0.58620 -0.56418 -0.54571 -0.53501 -0.52168 -0.51183 -0.48947 -0.48456 -0.45701 -0.44192 -0.43409 -0.42546 -0.41656 -0.41010 -0.40420 -0.39169 -0.38359 -0.37794 -0.37153 -0.36419 -0.35782 -0.35673 -0.35442 -0.34137 -0.33268 -0.32770 -0.32094 -0.31099 -0.30302 -0.29508 -0.29284 -0.28793 -0.28333 -0.27943 -0.23599 -0.22475 -0.21753 -0.21326 -0.20126 -0.19708 -0.18349 -0.04819 -0.03787 -0.02720 -0.02117 0.01385 0.05077 0.07671 0.08292 0.09313 0.09789 0.10067 0.10371 0.11056 0.11175 0.11983 0.12725 0.13072 0.13581 0.14196 0.14388 0.15299 0.15609 0.15950 0.16324 0.16917 0.17128 0.17356 0.17768 0.18933 0.19616 0.20010 0.21004 0.21479 0.21972 0.23004 0.23380 0.23841 0.24820 0.25585 0.25936 0.26112 0.26313 0.27415 0.27732 0.28483 0.29351 0.30201 0.30909 0.31188 0.32508 0.32995 0.33598 0.33925 0.34112 0.34648 0.35660 0.36258 0.36523 0.37302 0.37720 0.38159 0.38560 0.39090 0.39718 0.39969 0.40292 0.40650 0.41663 0.42083 0.42674 0.42760 0.43269 0.43846 0.44174 0.44638 0.45256 0.45638 0.46238 0.47084 0.47916 0.48408 0.49867 0.50622 0.51444 0.53086 0.53956 0.54548 0.55007 0.56379 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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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13240 0.85930 0.94913 0.89727 1.17434 1.08147 1.15542 0.37522 0.32236 0.33309 1.15965 0.83046 0.86759 0.74592 0.98511 0.96029 1.00803 0.07583 0.24687 0.24658 1.15903 0.83140 0.81817 0.72393 0.99597 1.09445 1.07214 0.19481 0.38215 0.35378 1.17435 0.81401 0.72230 0.59521 0.85453 0.86373 0.89391 0.04438 0.09278 0.16022 1.17448 0.81384 0.73653 0.68355 0.90557 0.73691 0.89321 0.11290 0.05047 0.16858 1.17423 0.81409 0.71798 0.69375 0.87281 0.90959 0.90260 0.10048 0.21605 0.17779 1.17433 0.81400 0.72400 0.68267 0.88007 0.86110 0.86389 0.04498 0.12120 0.15777 1.17437 0.81383 0.75551 0.39953 0.91881 0.85541 0.82675 -0.12018 -0.03711 0.07942 1.17442 0.81381 0.75786 0.41311 0.90257 0.86457 0.81055 -0.07351 -0.02514 0.05890 1.17439 0.81387 0.75337 0.43056 0.86606 0.80575 0.91326 -0.07323 0.09068 -0.23762 1.17439 0.81404 0.75230 0.55741 0.92078 0.87011 0.82265 0.07937 0.19797 0.22746 1.17437 0.81405 0.74931 0.56247 0.91531 0.87595 0.82857 0.07379 0.20015 0.23089 1.17450 0.81429 0.78951 0.21844 0.86484 0.83795 0.79166 0.15283 0.09751 0.09258 1.17441 0.81417 0.75467 0.52458 0.93434 0.85500 0.81462 0.15491 0.06451 0.14616 1.17443 0.81415 0.75701 0.52552 0.91698 0.86691 0.81341 0.02804 0.15169 0.17618 1.17437 0.81403 0.74861 0.55064 0.88496 0.81299 0.92087 0.12558 0.19637 0.18844 1.17438 0.81398 0.75120 0.56558 0.88256 0.80915 0.92270 0.10136 0.20481 0.18145 1.17439 0.81404 0.74971 0.55383 0.88365 0.81317 0.91429 0.15374 0.23320 0.11081 1.17439 0.81402 0.74945 0.55864 0.88337 0.80944 0.91747 0.14063 0.18861 0.16444 1.17443 0.81406 0.75716 0.39524 0.86182 0.80057 0.90729 -0.04979 0.10834 -0.20493 1.17420 0.81432 0.72357 0.72873 0.88425 0.91427 0.93012 0.17367 0.21860 0.25011 0.51627 0.22778 0.51763 0.23813 0.51163 0.24829 0.50750 0.23485 0.51320 0.25042 0.51562 0.23460 0.51587 0.23965 0.51596 0.25654 0.51601 0.25817 0.51718 0.26076 0.51075 0.20997 0.51691 0.25887 0.51679 0.25898 0.48862 0.18478 0.48893 0.18180 0.51031 0.26726 0.50742 0.26066 0.51036 0.26544 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 O N N 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 -0.280006 -0.126314 -0.625836 -0.215410 -0.276047 -0.579369 -0.324011 0.333676 0.302836 0.462899 -0.416478 -0.424857 0.165902 -0.237378 -0.224328 -0.416853 -0.407166 -0.400849 -0.400468 0.435806 -0.811842 0.255951 0.244233 0.240078 0.257646 0.236380 0.249775 0.244486 0.227502 0.225821 0.222055 0.279279 0.224223 0.224236 0.326603 0.329269 0.222424 0.231925 0.224207 0.00000 -5.81591563e-01 2.96153244e-01 6.75418239e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4783 0.7527 0.1717 1.6677 -112.9258 -117.6267 -113.9669 7.0240 -1.2045 -3.0244 1.9140 -2.7869 0.8729 7.0240 -1.2045 -3.0244 -42.4689 -24.7671 -5.2435 -30.5660 30.4397 6.5366 3.6230 -17.6848 38.7608 -4.4690 -6757.3507 -1702.5128 -672.2656 26.3578 9.9942 -15.0392 -66.0610 -37.6010 -9.1267 -1464.4195 -1295.7520 -353.0926 19.3075 -108.5833 9.9904 0 -880.2792503 7.333E-9 2.909E-5 1.4230126,-2.0720125,0.649,5.2221516,-0.895482,-2.2485853 C01 [X(C18H18N2O1)] -0.5815916 0.2961532 0.0675418 @ -0.000011540 -0.000140962 0.000066696 -0.000014570 -0.000004013 -0.000022112 0.000010172 -0.000017082 0.000001044 -0.000021993 -0.000035470 -0.000004498 0.000032731 0.000217116 -0.000059313 -0.000023738 0.000006622 -0.000008674 -0.000012036 0.000000716 0.000012384 -0.000012182 -0.000051655 -0.000027795 0.000005677 0.000024879 0.000022856 0.000018471 -0.000004847 0.000008796 0.000019398 -0.000005488 -0.000006024 0.000032636 -0.000015080 -0.000001980 0.000018778 0.000045344 -0.000055787 0.000000864 0.000027527 0.000009260 -0.000029859 -0.000017517 -0.000007441 -0.000001128 0.000002407 0.000001123 -0.000023028 0.000005319 -0.000015349 0.000001856 0.000015770 0.000007664 0.000006457 -0.000009193 0.000010866 0.000006293 0.000000539 0.000003058 -0.000016169 -0.000009169 0.000010404 0.000014266 0.000005025 0.000003693 -0.000006924 -0.000013858 0.000005781 0.000006259 -0.000001557 0.000009516 0.000008234 -0.000003975 -0.000000965 0.000011380 0.000006551 -0.000002027 -0.000002785 0.000004411 -0.000004284 -0.000003567 -0.000003437 0.000003432 -0.000000251 -0.000002296 -0.000006437 0.000000799 -0.000000751 0.000000811 0.000000361 0.000005526 0.000002881 0.000004898 -0.000006610 0.000004179 0.000001660 0.000003787 0.000007897 -0.000002614 -0.000005479 0.000002242 -0.000008883 -0.000014252 0.000001317 -0.000021047 -0.000010292 -0.000004201 0.000007564 -0.000001320 0.000012199 0.000003368 0.000001783 0.000007130 0.000000192 0.000000981 0.000011652 260.2053999999998 AuxInfo=1/0/N:21,15,14,12,11,18,19,16,17,6,20,10,9,8,4,7,5,13,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,20.2/rA:39ON2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s5;s6s8;s7;s8;s9;s1s2s3;s11;s12s14;s10;s10;s16;s17;s18s19;s20;s4;s5;s6;s6;s7;s11;s12;s14;s15;s16;s17;s18;s19;s3;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000213907 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:21,15,14,12,11,18,19,16,17,6,20,10,9,8,4,7,5,13,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,20.2/rA:39ON2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s5;s6s8;s7;s8;s9;s1s2s3;s11;s12s14;s10;s10;s16;s17;s18s19;s20;s4;s5;s6;s6;s7;s11;s12;s14;s15;s16;s17;s18;s19;s3;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17711.inp" -scrdir="/scratch/" chk=000213907-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 000213907 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000048 0.121824 0.027753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.629442e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.3476977757 246 576 246 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 39 39 39 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 0 260.2053999999998 AuxInfo=1/0/N:21,15,14,12,11,18,19,16,17,6,20,10,9,8,4,7,5,13,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,20.2/rA:39ON2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s5;s6s8;s7;s8;s9;s1s2s3;s11;s12s14;s10;s10;s16;s17;s18s19;s20;s4;s5;s6;s6;s7;s11;s12;s14;s15;s16;s17;s18;s19;s3;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438478 0.000000 2.287692 2.363224 0.000000 2.573219 2.494968 4.129157 0.000000 1.514910 2.945486 3.652731 1.560047 0.000000 3.370746 3.114024 4.513604 1.561995 2.489243 0.000000 2.821248 1.481717 3.678036 1.558935 2.574012 2.627154 0.000000 2.471803 3.977814 4.321958 2.423654 1.515522 2.420401 3.752512 0.000000 3.352666 4.045476 4.755533 2.423160 2.411141 1.520981 3.771554 1.418479 0.000000 4.314903 2.482091 4.842416 2.555277 3.936472 3.106885 1.529476 4.904573 4.551767 0.000000 3.257369 5.191202 5.035136 3.797886 2.631729 3.759490 5.087163 1.409136 2.464214 6.301123 0.000000 4.579308 5.305074 5.775156 3.802521 3.743653 2.648612 5.124687 2.449080 1.410139 5.754399 2.853885 0.000000 1.418388 1.304602 1.380985 2.787594 2.496640 3.397626 2.366741 3.426879 3.836921 3.669727 4.408095 5.049679 0.000000 4.505450 6.220083 6.004572 4.791638 3.883007 4.332335 6.154513 2.430433 2.826074 7.215101 1.415290 2.463228 5.492789 0.000000 5.041377 6.264663 6.324510 4.789870 4.309187 3.899263 6.166683 2.806705 2.436455 6.981330 2.456041 1.416537 5.757829 1.417370 0.000000 5.301163 3.794255 6.141005 3.205001 4.639545 3.848745 2.552115 5.598336 5.247165 1.417072 6.965620 6.401854 4.893361 7.869610 7.624819 0.000000 5.045043 2.822582 4.992748 3.580696 4.900666 3.640296 2.568715 5.686218 5.116322 1.413558 7.076297 6.150461 4.089322 7.853755 7.453489 2.432593 0.000000 6.643663 4.932562 7.294172 4.490129 5.984778 4.840245 3.856502 6.825554 6.289036 2.459916 8.202582 7.299031 6.121545 8.998002 8.599603 1.411425 2.815301 0.000000 6.440957 4.230457 6.358357 4.764056 6.188592 4.674928 3.865884 6.897217 6.179535 2.454506 8.296424 7.079012 5.500101 8.983896 8.447746 2.807980 1.412807 2.430027 0.000000 7.156742 5.134302 7.412610 5.161018 6.674645 5.212065 4.397731 7.419276 6.719173 2.868553 8.822607 7.621824 6.400925 9.525651 8.993150 2.463638 2.467865 1.419546 1.418241 0.000000 8.667512 6.613938 8.849753 6.623962 8.156609 6.554337 5.917215 8.829860 8.034379 4.388242 10.222825 8.815247 7.887372 10.845074 10.210171 3.859162 3.863272 2.559138 2.559722 1.519868 0.000000 3.426755 3.442647 5.167401 1.106523 2.160441 2.181587 2.191045 2.918082 2.929217 2.824173 4.172836 4.192615 3.804796 5.134025 5.138423 2.950569 4.044015 4.205848 5.031565 5.122694 6.519278 0.000000 2.060496 3.661582 4.318556 2.238930 1.102933 3.420075 3.097742 2.209621 3.294242 4.456453 2.943775 4.548500 3.209098 4.296409 4.939540 4.926149 5.593916 6.310783 6.843796 7.175775 8.652175 2.387445 0.000000 4.417846 3.909280 5.542960 2.222970 3.396274 1.103730 3.177144 3.274995 2.201168 3.176500 4.537008 2.960614 4.401578 4.942935 4.304792 3.596921 3.655345 4.355224 4.401692 4.727410 5.944131 2.382825 4.177646 0.000000 3.471245 2.701226 4.009633 2.210721 3.056710 1.107062 2.687600 3.063826 2.175103 3.036893 4.342630 3.086040 3.085821 4.856516 4.349768 4.072770 3.156275 4.956775 4.235230 5.044705 6.369951 3.055938 4.093844 1.776956 0.000000 2.986368 2.127081 4.027811 2.162360 2.802557 3.548395 1.114685 4.213544 4.521820 2.150169 5.433491 5.920313 2.765584 6.640539 6.840918 2.741891 3.337323 4.104697 4.522541 4.858068 6.353548 2.446569 2.927798 4.066769 3.757278 0.000000 3.306003 5.547099 5.153651 4.325903 2.917463 4.601655 5.479042 2.182681 3.458291 6.820423 1.095952 3.949829 4.624585 2.186484 3.452027 7.463262 7.684506 8.771732 8.960448 9.470780 10.911781 4.653736 2.891231 5.425307 5.171358 5.629051 0.000000 5.415571 5.745544 6.389257 4.342192 4.594285 2.941285 5.551160 3.447770 2.183630 5.916027 3.949990 1.096126 5.676772 3.455357 2.184368 6.519985 6.127842 7.233799 6.881818 7.412656 8.477419 4.692733 5.447610 2.931829 3.211902 6.448670 5.045939 0.000000 5.310849 7.192257 6.758547 5.824779 4.799301 5.427074 7.170697 3.427521 3.921733 8.279977 2.180993 3.451323 6.368337 1.095729 2.179288 8.922378 8.932273 10.066881 10.075529 10.617172 11.936409 6.130809 5.078328 6.025512 5.933223 7.593537 2.520949 4.353849 0.000000 6.103099 7.261841 7.256499 5.823734 5.404356 4.814307 7.190800 3.902848 3.430755 7.920267 3.444926 2.179233 6.770270 2.177556 1.096184 8.540886 8.306926 9.434289 9.222787 9.765273 10.905528 6.138776 6.023601 5.090123 5.194964 7.902804 4.352835 2.512261 2.500691 0.000000 5.227274 4.172475 6.410344 3.136485 4.407799 4.066281 2.752876 5.434015 5.282813 2.182286 6.720554 6.482173 5.089520 7.696671 7.591128 1.098510 3.431584 2.172175 3.906290 3.451517 4.730366 2.572561 4.459276 3.858441 4.531271 2.605420 7.118061 6.724958 8.702685 8.539245 0.000000 4.723191 2.401513 4.248253 3.768323 4.858708 3.694103 2.748304 5.573272 5.034419 2.155862 6.902903 6.023882 3.576407 7.651643 7.270678 3.415631 1.094313 3.909094 2.192256 3.464578 4.750409 4.479431 5.664744 3.948096 2.940381 3.606706 7.502381 6.028809 8.704393 8.109537 4.324304 0.000000 7.458303 5.911088 8.272427 5.223067 6.681806 5.630625 4.725985 7.510634 7.005442 3.449200 8.845745 7.977893 7.055347 9.632052 9.244828 2.174529 3.912577 1.097376 3.427647 2.178943 2.763267 4.739912 6.881313 5.048605 5.880509 4.824548 9.388235 7.903990 10.678751 10.058524 2.492517 5.006179 0.000000 7.135963 4.845321 6.757017 5.641129 7.007186 5.376531 4.741436 7.628141 6.830407 3.443582 9.002207 7.616585 6.075549 9.609861 8.992415 3.905455 2.174254 3.426765 1.097551 2.175859 2.761495 6.008112 7.739345 5.120543 4.769825 5.452712 9.702954 7.321916 10.694693 9.702868 5.003717 2.523965 4.337944 0.000000 3.229555 2.590990 1.015328 4.754144 4.518095 5.057907 4.046285 5.212222 5.480190 4.975853 5.991449 6.463137 2.068505 6.899690 7.105824 6.329912 4.877300 7.362298 6.159100 7.314306 8.685535 5.798205 5.204909 6.010813 4.387797 4.430155 6.157266 6.959770 7.670559 7.997095 6.732163 4.009400 8.382579 6.423051 0.000000 2.413406 3.261318 1.015239 4.639963 3.848844 4.973600 4.447597 4.303644 4.909112 5.713470 4.736141 5.806029 2.081601 5.657256 6.130428 6.971331 5.933800 8.172902 7.308770 8.344806 9.792819 5.652738 4.441586 6.054013 4.561284 4.741171 4.731189 6.513702 6.283848 7.024480 7.155102 5.199333 9.127190 7.711010 1.772008 0.000000 9.219255 7.237240 9.528540 7.135710 8.655357 7.237292 6.412241 9.415102 8.708235 4.908985 10.801296 9.544850 8.510398 11.484642 10.914973 4.118304 4.617489 2.727745 3.430331 2.182638 1.104693 6.897285 9.031890 6.613430 7.166216 6.684516 11.434764 9.259828 12.567043 11.638659 4.813468 5.573450 2.523080 3.751443 9.394353 10.474116 0.000000 9.048466 7.110331 9.320909 6.866851 8.422100 6.583349 6.382737 8.923138 7.995047 4.886870 10.283800 8.621625 8.336986 10.775388 10.022272 4.354222 4.362840 3.089214 3.096445 2.180140 1.107789 6.722393 8.965440 5.834963 6.436651 6.924497 11.049953 8.167135 11.857466 10.630144 5.184470 5.214671 3.198476 3.207868 9.206032 10.224352 1.780913 0.000000 9.111475 6.902647 9.022109 7.261867 8.757266 7.151097 6.415775 9.448549 8.643961 4.906408 10.848711 9.414195 8.191929 11.469907 10.819521 4.614041 4.117644 3.432188 2.724061 2.181272 1.104449 7.289035 9.310862 6.628789 6.811922 6.880993 11.537659 9.051237 12.565465 11.504561 5.560314 4.832679 3.757439 2.513960 8.735344 9.992989 1.787278 1.781029 0.000000 C18H18N2O 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 0 260.2053999999998 AuxInfo=1/0/N:21,15,14,12,11,18,19,16,17,6,20,10,9,8,4,7,5,13,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,20.2/rA:39ON2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s4;s5;s6s8;s7;s8;s9;s1s2s3;s11;s12s14;s10;s10;s16;s17;s18s19;s20;s4;s5;s6;s6;s7;s11;s12;s14;s15;s16;s17;s18;s19;s3;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5818497 0.1766957 0.1524156 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= 13203 NPrTT= 67656 LenC2= 11601 LenP2D= 37275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.72D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 240 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.947914584549 -880.021568636487 -0.073654051939 -880.190811166483 -0.169242529996 -879.248715054132 0.942096112351 -880.159282311797 -0.910567257665 -880.278559333056 -0.119277021259 -880.278987343964 -0.000428010908 -880.279136907900 -0.000149563936 -880.279153795106 -0.000016887206 -880.279268272633 -0.000114477527 -880.279268183450 0.000000089183 -880.279268739671 -0.000000556221 -880.279268891968 -0.000000152297 -880.279268933884 -0.000000041916 -880.279268937083 -0.000000003198 -880.279268937163 -0.000000000080 -880.279268937173 -0.000000000010 -880.279268937 17 8.757955599702e+02 -5.205097608564e+03 1.870675081881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063836. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 4.34D+02 7.36D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.25D+02 2.53D+00. 117 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.87D-01 5.52D-02. 117 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.21D-04 1.16D-03. 86 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 2.06D-08 1.46D-05. 6 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 2.03D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.20D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 563 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.386 -16.073 174.376 -6.991 2.762 162.941 450.000 -51.060 306.951 -27.973 13.372 335.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3733.300S 2017-11-26T01:01:22.000+01:00 -18.78574 -14.00739 -13.96143 -10.00894 -9.96300 -9.93177 -9.91340 -9.91248 -9.90926 -9.90872 -9.90837 -9.90726 -9.90571 -9.90423 -9.89854 -9.89624 -9.89399 -9.89309 -9.89037 -9.88524 -9.88514 -0.97016 -0.84371 -0.81063 -0.79010 -0.76521 -0.73959 -0.69971 -0.68730 -0.66455 -0.66025 -0.63355 -0.62669 -0.58620 -0.56419 -0.54571 -0.53501 -0.52168 -0.51184 -0.48947 -0.48456 -0.45701 -0.44192 -0.43410 -0.42546 -0.41656 -0.41010 -0.40420 -0.39169 -0.38359 -0.37794 -0.37153 -0.36419 -0.35782 -0.35673 -0.35442 -0.34137 -0.33269 -0.32770 -0.32094 -0.31099 -0.30302 -0.29508 -0.29284 -0.28793 -0.28333 -0.27943 -0.23598 -0.22475 -0.21752 -0.21326 -0.20126 -0.19708 -0.18349 -0.04818 -0.03787 -0.02720 -0.02117 0.01385 0.05077 0.07671 0.08292 0.09313 0.09789 0.10067 0.10370 0.11056 0.11175 0.11983 0.12725 0.13073 0.13581 0.14196 0.14389 0.15299 0.15609 0.15950 0.16324 0.16917 0.17128 0.17356 0.17767 0.18933 0.19616 0.20010 0.21004 0.21479 0.21972 0.23004 0.23380 0.23841 0.24820 0.25585 0.25936 0.26113 0.26315 0.27415 0.27732 0.28483 0.29352 0.30202 0.30909 0.31191 0.32509 0.32996 0.33599 0.33925 0.34112 0.34648 0.35658 0.36258 0.36523 0.37303 0.37722 0.38160 0.38561 0.39089 0.39720 0.39970 0.40293 0.40650 0.41664 0.42084 0.42673 0.42761 0.43269 0.43845 0.44172 0.44639 0.45256 0.45638 0.46239 0.47082 0.47917 0.48407 0.49866 0.50621 0.51443 0.53086 0.53956 0.54547 0.55008 0.56377 0.57713 0.58734 0.61743 0.62332 0.62569 0.64220 0.65029 0.66505 0.67574 0.67665 0.68588 0.70773 0.72252 0.72655 0.75810 0.76600 0.78159 0.78433 0.79604 0.82074 0.85316 0.86224 0.89034 0.90296 0.90796 0.92481 0.93809 0.94219 0.95757 0.97096 0.97627 0.98508 0.99678 1.01892 1.02850 1.03628 1.06179 1.06425 1.06820 1.08084 1.08944 1.10672 1.11520 1.12968 1.17295 1.17859 1.19058 1.20343 1.21568 1.23640 1.25465 1.28012 1.29924 1.32406 1.36673 1.39961 1.45179 1.47653 1.48229 1.53634 1.55637 1.79371 22.30277 22.37414 22.43679 22.52152 22.55618 22.57940 22.58704 22.59442 22.62789 22.66010 22.67050 22.68140 22.69224 22.70060 22.72108 22.73304 22.79303 22.80454 31.47066 31.58800 41.55052 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 O N N 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 -0.280006 -0.126271 -0.625902 -0.215675 -0.275963 -0.579292 -0.323874 0.333764 0.302623 0.462792 -0.416458 -0.424747 0.165916 -0.237364 -0.224329 -0.416766 -0.407203 -0.400916 -0.400503 0.435883 -0.811788 0.255955 0.244246 0.240087 0.257670 0.236362 0.249761 0.244456 0.227494 0.225822 0.222049 0.279294 0.224220 0.224259 0.326619 0.329282 0.222404 0.231905 0.224193 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 N N C C C C C C C C C C C C C C C C C C -0.280006 -0.126271 0.029998 0.040279 -0.031717 -0.081534 -0.087511 0.333764 0.302623 0.462792 -0.166697 -0.180291 0.165916 -0.009870 0.001493 -0.194717 -0.127908 -0.176696 -0.176244 0.435883 -0.133286 0.00000 -5.69048065e-01 -3.12720614e-01 -9.30841230e-02 2.75385725e+02 -1.60733459e+01 1.74376030e+02 -6.99101597e+00 2.76246182e+00 1.62940525e+02 -24.1840 -9.1720 -3.0130 -0.0003 0.0006 0.0008 12.6373 26.1469 34.3633 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.8789 25.8755 34.2842 48.0758 69.2190 92.9003 130.7678 141.2997 181.5584 211.4631 246.3969 266.4268 295.2969 317.8917 343.3872 362.3001 369.6703 408.7365 422.4037 427.5254 459.4698 468.3766 505.3174 518.3853 542.7587 555.9223 584.5480 600.0235 637.4427 653.6122 687.6306 711.0113 728.7558 735.9907 760.5391 769.9701 789.7627 814.7538 823.0240 840.9335 854.1214 859.9206 876.1487 879.5228 897.2572 943.1803 951.6647 956.0795 984.5376 987.3873 989.2202 1004.1042 1015.1086 1022.1514 1028.9783 1046.7257 1076.5798 1106.4564 1116.2614 1143.3043 1157.3262 1169.9171 1177.8501 1183.1755 1197.2637 1211.2091 1217.8349 1221.0866 1251.4088 1253.0991 1280.3942 1285.3366 1298.9395 1304.0305 1321.8114 1327.2280 1344.1036 1376.2689 1391.2526 1396.0993 1404.3543 1448.9833 1455.1143 1472.4073 1473.4544 1475.7853 1507.7406 1576.4467 1585.6322 1596.3957 1618.7775 1626.2649 1672.5142 2908.7313 2971.7568 2997.9085 3012.1960 3052.0239 3052.4191 3062.6649 3081.7734 3099.0154 3116.6916 3121.2993 3128.6736 3130.0763 3142.3565 3159.5417 3160.4975 3571.9124 3730.4429 1.0188 4.7983 4.2541 3.9486 4.1298 4.8825 4.1224 5.1282 4.1991 5.2009 3.2354 4.1027 5.1238 3.7405 3.4860 2.1404 1.4901 2.8783 3.1750 2.9685 1.8900 1.4861 3.4824 4.4536 4.0980 4.0070 5.3357 5.7012 6.8368 8.3307 4.6937 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