Gaussian 09 GINC-KIMIK2031 CBGUSER 000289174 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.23689999999976 0 1 AuxInfo=1/0/N:19,18,25,21,16,22,24,17,23,6,8,13,12,20,5,14,11,15,10,9,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:45OONN2CCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s3;s1s5;s7;s3;s9s10;s7;s9;s12;s13s14;s10;s11;s12;s13;s2s17;s16s20;s14;s4s15;s4s22;s2;s5;s6;s6;s8;s8;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10817.inp" -scrdir="/scratch/" chk=000289174.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 000289174 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 21 22 22 23 24 25 25 25 5 8 20 25 6 7 10 23 24 6 8 26 27 28 9 12 29 30 11 13 11 16 17 14 18 15 19 15 22 23 21 31 20 32 33 34 35 36 37 38 21 39 24 40 41 42 43 44 45 1.4633 1.4628 1.3804 1.4471 1.4756 1.436 1.4435 1.3277 1.389 1.5203 1.5031 1.0965 1.1216 1.119 1.4604 1.3856 1.0881 1.0869 1.4621 1.3782 1.4372 1.3898 1.3838 1.4354 1.4937 1.4342 1.4908 1.4247 1.4357 1.4399 1.402 1.0884 1.4144 1.0857 1.0992 1.1009 1.1023 1.1 1.1021 1.1025 1.4003 1.0852 1.3746 1.0877 1.1017 1.095 1.098 1.0937 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 20 6 6 7 23 1 1 6 6 8 3 3 3 5 5 27 3 3 9 1 1 5 5 29 7 7 11 3 3 11 9 9 10 7 7 14 9 9 15 12 12 15 13 13 14 10 10 21 11 11 20 12 12 12 33 33 34 13 13 13 36 36 37 2 2 17 16 16 20 14 14 24 4 4 15 4 4 22 2 2 2 43 43 44 2 3 3 3 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 7 10 10 24 6 26 8 26 26 5 27 28 27 28 28 9 12 12 29 30 29 30 30 11 13 13 11 16 16 10 17 17 14 18 18 15 19 19 15 22 22 14 23 23 21 31 31 20 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 21 21 20 39 39 24 40 40 15 41 41 22 42 42 43 44 45 44 45 45 117.8733 122.595 118.1604 107.1132 117.7242 114.4377 113.5066 119.9854 116.1031 119.965 113.8235 108.4137 108.2319 110.4756 109.4693 106.1172 108.5893 129.7396 121.4389 114.2923 114.2374 120.6784 121.255 114.3309 107.2438 121.2809 131.4742 109.5718 128.524 121.7975 107.0438 133.0654 119.8906 117.4472 123.6744 118.872 117.9556 121.015 121.0294 121.0361 121.674 117.2896 120.7831 121.5952 117.6216 118.4088 121.4608 120.1295 117.4953 123.0909 119.4138 111.2182 111.1735 112.8876 107.8213 107.7227 105.7215 113.669 111.0855 110.8821 106.8718 106.8119 107.1862 111.7993 125.3092 122.8914 119.5115 119.1892 121.2991 120.3464 119.426 120.2275 124.2547 116.7771 118.9681 122.7627 114.6449 122.5924 101.7389 110.3757 110.3784 110.9598 110.9552 111.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 20 20 20 7 7 7 10 10 10 6 6 10 10 6 6 7 7 24 24 23 23 1 1 1 8 8 8 26 26 26 6 6 26 26 3 3 12 12 3 3 9 9 7 7 13 13 7 7 11 11 3 3 16 16 3 3 11 11 9 9 10 10 7 7 18 18 7 7 7 14 14 14 9 9 19 19 9 9 9 15 15 15 12 12 22 22 12 12 15 15 13 13 14 14 10 10 31 31 11 11 32 32 2 2 17 17 14 14 40 40 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 20 20 25 25 25 6 6 6 6 6 6 7 7 7 7 10 10 10 10 23 23 24 24 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 15 15 15 15 22 22 22 22 23 23 23 23 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 17 21 43 44 45 5 27 28 5 27 28 9 12 9 12 11 16 11 16 15 41 22 42 3 27 28 3 27 28 3 27 28 29 30 29 30 11 13 11 13 14 18 14 18 10 17 10 17 15 19 15 19 9 17 9 17 21 31 21 31 20 32 20 32 15 22 15 22 33 34 35 33 34 35 14 23 14 23 36 37 38 36 37 38 13 23 13 23 24 40 24 40 4 41 4 41 20 39 20 39 2 21 2 21 16 39 16 39 4 42 4 42 179.785 -0.0734 -179.9396 62.2259 -62.1092 -69.5159 53.8528 168.543 68.083 -168.5483 -53.8582 147.8591 -37.7219 6.3242 -179.2567 -150.2464 33.5076 -6.7185 177.0356 -0.0679 -179.9887 -0.0601 179.9155 -123.3568 114.404 -2.1024 169.5674 47.3281 -69.1783 11.9195 -110.3197 133.1739 -156.1324 0.8586 0.6513 157.6423 -3.6456 176.0242 -178.6172 1.0527 -176.3869 2.6858 -2.5892 176.4835 -0.489 179.6673 179.8877 0.044 1.0558 -178.998 -179.3651 0.5811 4.4534 -175.6783 -179.0019 0.8664 175.2957 -5.0604 -0.5418 179.1021 179.2525 -0.7512 -0.5752 179.4211 2.1042 -177.6943 -177.0146 3.1869 107.6046 -132.2328 -13.6172 -73.3351 46.8275 165.443 -1.5231 178.5395 178.5307 -1.4067 -179.1966 -58.6235 60.4575 0.7479 121.321 -119.598 -0.0577 179.8821 179.7493 -0.3109 -179.9923 0.1094 0.202 -179.6963 -179.8019 0.1173 0.2589 -179.822 -0.0321 179.8127 -179.6809 0.1639 -179.8519 0.0105 0.1517 -179.9859 -179.852 0.3066 0.3046 -179.5368 -0.0115 -179.9851 179.8861 -0.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 93250 LenC2= 15606 LenP2D= 48957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.92D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00226 0.00427 0.00602 0.00851 0.01163 0.01424 0.01495 0.01559 0.01588 0.01604 0.01674 0.01738 0.01768 0.01827 0.01872 0.01896 0.01966 0.01997 0.02012 0.02043 0.02069 0.02099 0.02142 0.02172 0.02220 0.02251 0.02271 0.02357 0.02408 0.03140 0.03332 0.04428 0.05190 0.06216 0.06990 0.07155 0.07259 0.07404 0.09751 0.09927 0.10579 0.13253 0.13838 0.15477 0.15503 0.15823 0.15923 0.15962 0.15970 0.15993 0.16002 0.16005 0.16007 0.16014 0.16022 0.16031 0.16045 0.16171 0.16208 0.16348 0.16683 0.19465 0.22249 0.22482 0.22865 0.23358 0.23445 0.23797 0.24567 0.24826 0.24938 0.25014 0.25117 0.25336 0.26086 0.26318 0.27282 0.29076 0.29859 0.30671 0.31259 0.31819 0.32101 0.32588 0.32687 0.33217 0.33393 0.33438 0.33499 0.33547 0.33693 0.33807 0.33925 0.34074 0.34230 0.34249 0.34380 0.34554 0.34714 0.34998 0.35082 0.35166 0.35229 0.35392 0.35470 0.36274 0.37591 0.37845 0.38457 0.38754 0.39169 0.39870 0.40124 0.41715 0.42743 0.43904 0.44517 0.45890 0.46170 0.46384 0.47982 0.48354 0.48824 0.49038 0.50898 0.54323 0.58047 0.64540 RFO step: Lambda=-2.67176897D-08. 1 2 0.00076461 0.00000072 0.00000038 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.86513 2.85147 2.66484 2.76349 2.77597 2.67782 2.68310 2.54625 2.61745 2.87820 2.82975 2.07448 2.08134 2.09460 2.75637 2.65956 2.07146 2.07527 2.77137 2.65501 2.70909 2.65538 2.66808 2.72067 2.87662 2.72450 2.86764 2.76036 2.71862 2.72163 2.67287 2.06796 2.67518 2.06157 2.08184 2.08494 2.09441 2.07662 2.09001 2.09093 2.68495 2.06670 2.63249 2.06644 2.06854 2.07006 2.07893 2.09395 2.09383 2.04950 2.22853 2.11316 1.89835 2.03456 2.02603 1.96672 2.09782 2.02715 2.07319 1.99726 1.90135 1.89596 1.91393 1.88414 1.86672 1.88590 2.26097 2.13547 2.00747 1.99943 2.08785 2.08078 2.01962 1.86832 2.12045 2.29439 1.90934 2.24117 2.13266 1.86219 2.34336 2.07761 2.02970 2.15979 2.09222 2.04965 2.08960 2.14393 2.12355 2.12756 2.03208 2.10176 2.13686 2.04449 2.06272 2.11850 2.10129 2.07829 2.14662 2.05827 1.94897 1.92782 1.97475 1.85535 1.88577 1.86533 1.97832 1.92809 1.93577 1.87239 1.87598 1.86862 2.00142 2.16697 2.11478 2.10027 2.07493 2.10789 2.10835 2.10327 2.07135 2.19054 2.00085 2.09177 2.15635 2.01361 2.11320 1.83548 1.94582 1.94543 1.91264 1.91299 1.91006 3.12391 -0.01205 -3.13665 1.07513 -1.06503 -1.99027 0.15882 2.18639 1.49891 -2.63519 -0.60762 -2.79285 0.39294 0.03552 -3.06187 2.82775 -0.30778 -0.02515 3.12251 0.00082 3.13477 -0.00037 -3.13488 -1.58805 2.55285 0.52501 -2.79328 1.34761 -0.68022 0.78463 -1.35767 2.89769 -2.64664 0.02150 0.04731 2.71546 -0.03225 3.11582 3.06899 -0.06611 -3.07805 0.12194 0.11329 -2.96990 0.01687 -3.13392 -3.13210 0.00029 -0.02611 3.11700 3.12376 -0.01632 0.00461 -3.12945 3.14059 0.00653 3.12553 -0.05532 -0.00930 3.09303 -3.13128 0.00847 0.00024 3.13999 -0.07430 3.06699 3.01129 -0.13060 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0.00004 -0.00017 -0.00005 0.00002 0.00014 0.00013 0.00026 0.00009 0.00001 -0.00007 -0.00015 -0.00025 -0.00007 -0.00014 0.00005 0.00028 0.00020 0.00023 0.00016 0.00008 0.00011 0.00018 0.00032 0.00021 0.00035 0.00101 0.00090 0.00089 0.00098 0.00087 0.00086 0.00009 -0.00005 -0.00009 -0.00022 -0.00008 -0.00019 0.00009 -0.00002 0.00006 0.00016 0.00019 0.00030 -0.00009 0.00004 -0.00022 -0.00008 -0.00003 0.00011 0.00004 0.00019 0.00013 -0.00001 -0.00003 -0.00017 0.00009 0.00004 0.00020 0.00015 0.00000 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 -0.00001 0.00002 0.00001 0.00004 0.00000 0.00002 -0.00001 -0.00005 -0.00004 0.00000 0.00000 0.00005 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00010 -0.00005 0.00000 0.00002 -0.00006 -0.00004 0.00006 -0.00002 0.00002 -0.00005 0.00000 0.00000 0.00003 0.00000 0.00005 -0.00012 0.00007 -0.00006 -0.00006 -0.00001 0.00002 0.00006 -0.00001 -0.00004 0.00005 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00010 0.00014 -0.00002 0.00005 -0.00002 -0.00002 0.00002 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00004 0.00006 -0.00003 0.00005 0.00002 -0.00006 -0.00002 -0.00004 0.00005 -0.00005 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00002 0.00004 -0.00007 -0.00002 0.00200 0.00208 -0.00162 -0.00169 -0.00167 -0.00064 -0.00066 -0.00069 0.00014 0.00012 0.00009 0.00057 0.00077 -0.00015 0.00005 -0.00047 -0.00041 0.00018 0.00024 0.00003 -0.00006 -0.00020 -0.00016 0.00007 0.00013 0.00011 0.00008 0.00013 0.00011 0.00008 0.00013 0.00012 -0.00002 0.00013 -0.00001 0.00014 0.00006 0.00008 -0.00013 -0.00011 -0.00003 -0.00010 0.00020 0.00012 0.00004 -0.00012 0.00002 -0.00014 -0.00009 -0.00015 -0.00007 -0.00013 -0.00013 0.00000 -0.00019 -0.00006 0.00007 0.00011 0.00014 0.00018 0.00013 -0.00002 -0.00005 -0.00020 -0.00010 0.00004 -0.00003 0.00011 0.00084 0.00092 0.00087 0.00077 0.00085 0.00080 0.00018 0.00027 0.00025 0.00034 0.00081 0.00070 0.00071 0.00074 0.00063 0.00064 -0.00009 -0.00017 -0.00022 -0.00030 0.00003 -0.00002 0.00016 0.00011 0.00014 0.00024 0.00023 0.00032 -0.00011 -0.00010 -0.00015 -0.00014 0.00016 0.00007 0.00030 0.00022 -0.00008 -0.00010 0.00001 0.00000 0.00011 0.00006 0.00015 0.00010 2.86513 2.85149 2.66484 2.76349 2.77601 2.67786 2.68316 2.54624 2.61747 2.87821 2.82979 2.07448 2.08136 2.09459 2.75632 2.65953 2.07146 2.07527 2.77142 2.65503 2.70908 2.65538 2.66809 2.72068 2.87658 2.72452 2.86765 2.76035 2.71861 2.72164 2.67288 2.06796 2.67521 2.06157 2.08182 2.08494 2.09445 2.07663 2.09000 2.09094 2.68497 2.06671 2.63250 2.06645 2.06854 2.07006 2.07894 2.09396 2.09385 2.04953 2.22849 2.11306 1.89831 2.03456 2.02605 1.96667 2.09778 2.02721 2.07317 1.99728 1.90130 1.89596 1.91393 1.88417 1.86672 1.88594 2.26085 2.13554 2.00741 1.99938 2.08784 2.08080 2.01967 1.86831 2.12041 2.29444 1.90935 2.24114 2.13268 1.86219 2.34337 2.07759 2.02967 2.15969 2.09236 2.04963 2.08965 2.14391 2.12353 2.12757 2.03208 2.10179 2.13683 2.04450 2.06272 2.11848 2.10132 2.07830 2.14664 2.05824 1.94894 1.92788 1.97472 1.85540 1.88579 1.86527 1.97831 1.92805 1.93582 1.87233 1.87604 1.86862 2.00143 2.16697 2.11477 2.10027 2.07493 2.10789 2.10834 2.10329 2.07132 2.19053 2.00088 2.09175 2.15635 2.01360 2.11321 1.83552 1.94582 1.94545 1.91268 1.91292 1.91005 3.12591 -0.00997 -3.13827 1.07344 -1.06671 -1.99091 0.15816 2.18570 1.49905 -2.63507 -0.60753 -2.79228 0.39371 0.03537 -3.06182 2.82728 -0.30819 -0.02497 3.12275 0.00085 3.13471 -0.00057 -3.13504 -1.58797 2.55297 0.52512 -2.79320 1.34774 -0.68011 0.78471 -1.35753 2.89780 -2.64667 0.02163 0.04730 2.71560 -0.03219 3.11590 3.06887 -0.06622 -3.07808 0.12184 0.11349 -2.96977 0.01691 -3.13404 -3.13208 0.00015 -0.02619 3.11685 3.12369 -0.01644 0.00448 -3.12945 3.14040 0.00647 3.12560 -0.05521 -0.00917 3.09321 -3.13115 0.00845 0.00019 3.13979 -0.07439 3.06703 3.01126 -0.13050 0.43894 2.49978 -1.69321 -2.64234 -0.58149 1.50870 0.06339 -3.09097 -3.07971 0.04912 -3.09590 -0.99409 1.07503 0.04723 2.14904 -2.06502 -0.01317 3.14053 3.12858 -0.00090 -3.14026 -0.02162 0.00118 3.11981 -3.12932 0.02037 -0.00010 -3.13359 0.00533 3.13214 -3.09744 0.02936 -3.13992 -0.00385 0.00357 3.13963 3.13660 0.01008 0.00108 -3.12544 -0.00045 3.13363 -3.11950 0.01458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.004275 0.000765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.825947e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 21 22 22 23 24 25 25 25 5 8 20 25 6 7 10 23 24 6 8 26 27 28 9 12 29 30 11 13 11 16 17 14 18 15 19 15 22 23 21 31 20 32 33 34 35 36 37 38 21 39 24 40 41 42 43 44 45 1.5162 1.5089 1.4102 1.4624 1.469 1.417 1.4198 1.3474 1.3851 1.5231 1.4974 1.0978 1.1014 1.1084 1.4586 1.4074 1.0962 1.0982 1.4665 1.405 1.4336 1.4052 1.4119 1.4397 1.5222 1.4417 1.5175 1.4607 1.4386 1.4402 1.4144 1.0943 1.4156 1.0909 1.1017 1.1033 1.1083 1.0989 1.106 1.1065 1.4208 1.0937 1.3931 1.0935 1.0946 1.0954 1.1001 1.1081 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 20 6 6 7 23 1 1 6 6 8 3 3 3 5 5 27 3 3 9 1 1 5 5 29 7 7 11 3 3 11 9 9 10 7 7 14 9 9 15 12 12 15 13 13 14 10 10 21 11 11 20 12 12 12 33 33 34 13 13 13 36 36 37 2 2 17 16 16 20 14 14 24 4 4 15 4 4 22 2 2 2 43 43 44 2 3 3 3 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 7 10 10 24 6 26 8 26 26 5 27 28 27 28 28 9 12 12 29 30 29 30 30 11 13 13 11 16 16 10 17 17 14 18 18 15 19 19 15 22 22 14 23 23 21 31 31 20 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 21 21 20 39 39 24 40 40 15 41 41 22 42 42 43 44 45 44 45 45 117.4277 127.6855 121.0751 108.7677 116.5715 116.0829 112.6849 120.1962 116.1473 118.7851 114.4348 108.9394 108.6307 109.66 107.9535 106.9553 108.054 129.544 122.3534 115.0193 114.5592 119.6251 119.2199 115.7155 107.0467 121.4929 131.459 109.3969 128.4098 122.1924 106.6954 134.2646 119.0381 116.2935 123.7471 119.8754 117.4364 119.7253 122.8382 121.6705 121.9001 116.4293 120.4221 122.4332 117.1409 118.1854 121.3812 120.3949 119.0775 122.9923 117.9302 111.6679 110.456 113.1448 106.3038 108.0467 106.8756 113.3496 110.4715 110.9116 107.2798 107.4858 107.0639 114.6731 124.158 121.1681 120.3365 118.8848 120.7732 120.7996 120.5083 118.6794 125.5088 114.6402 119.8496 123.5498 115.3714 121.0775 105.1654 111.4874 111.465 109.5862 109.6061 109.4386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 20 20 20 7 7 7 10 10 10 6 6 10 10 6 6 7 7 24 24 23 23 1 1 1 8 8 8 26 26 26 6 6 26 26 3 3 12 12 3 3 9 9 7 7 13 13 7 7 11 11 3 3 16 16 3 3 11 11 9 9 10 10 7 7 18 18 7 7 7 14 14 14 9 9 19 19 9 9 9 15 15 15 12 12 22 22 12 12 15 15 13 13 14 14 10 10 31 31 11 11 32 32 2 2 17 17 14 14 40 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 20 20 25 25 25 6 6 6 6 6 6 7 7 7 7 10 10 10 10 23 23 24 24 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 15 15 15 15 22 22 22 22 23 23 23 23 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 17 21 43 44 45 5 27 28 5 27 28 9 12 9 12 11 16 11 16 15 41 22 42 3 27 28 3 27 28 3 27 28 29 30 29 30 11 13 11 13 14 18 14 18 10 17 10 17 15 19 15 19 9 17 9 17 21 31 21 31 20 32 20 32 15 22 15 22 33 34 35 33 34 35 14 23 14 23 36 37 38 36 37 38 13 23 13 23 24 40 24 40 4 41 4 41 20 39 20 39 2 21 2 21 16 39 16 39 4 42 4 178.9868 -0.6904 -179.7167 61.6004 -61.0218 -114.034 9.0998 125.2709 85.8811 -150.9851 -34.814 -160.0184 22.5141 2.0352 -175.4324 162.0181 -17.6344 -1.4409 178.9067 0.0469 179.6094 -0.0211 -179.6156 -90.9883 146.2674 30.0811 -160.0431 77.2127 -38.9736 44.9558 -77.7885 166.0252 -151.6415 1.232 2.7107 155.5842 -1.848 178.5236 175.8404 -3.788 -176.3593 6.9869 6.4912 -170.1626 0.9666 -179.5604 -179.4563 0.0168 -1.4958 178.5911 178.9783 -0.9348 0.2642 -179.3041 179.9424 0.374 179.0795 -3.1698 -0.5331 177.2176 -179.4091 0.4854 0.0136 179.9081 -4.2569 175.7256 172.5344 -7.4831 25.101 143.1743 -97.0636 -151.4391 -33.3658 86.3963 3.6215 -177.115 -176.4683 2.7952 -177.4282 -56.9969 61.5544 2.6636 123.0949 -118.3537 -0.7495 179.949 179.2671 -0.0344 -179.9249 -1.2381 0.0584 178.7453 -179.305 1.1535 -0.0187 -179.5602 0.3119 179.4639 -177.4618 1.6902 -179.913 -0.2251 0.1872 179.875 179.7186 0.5827 0.0614 -179.0745 -0.0321 179.5402 -178.7426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:19,18,25,21,16,22,24,17,23,6,8,13,12,20,5,14,11,15,10,9,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:45OONN2CCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s3;s1s5;s7;s3;s9s10;s7;s9;s12;s13s14;s10;s11;s12;s13;s2s17;s16s20;s14;s4s15;s4s22;s2;s5;s6;s6;s8;s8;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.992999 0.000000 3.603043 5.546093 0.000000 9.097565 9.241898 6.513113 0.000000 1.463256 6.779306 2.510183 7.672086 0.000000 2.508636 6.545429 1.475566 7.415358 1.520343 0.000000 4.562683 5.929444 1.435996 5.078934 3.227760 2.553875 0.000000 1.462810 8.125228 3.898291 8.666976 1.503102 2.618202 4.573549 0.000000 5.353269 4.920795 2.352037 4.856888 4.168639 3.694136 1.460445 5.616919 0.000000 3.868482 4.128582 1.443520 7.105497 3.148113 2.504302 2.316414 4.605513 2.331326 0.000000 4.994542 3.588799 2.353542 6.266471 4.128983 3.668270 2.353017 5.630722 1.462119 1.437178 0.000000 5.246076 7.262162 2.554593 4.287959 3.799918 3.209201 1.385584 4.866069 2.482677 3.677192 3.673496 0.000000 6.550565 5.563676 3.657252 3.743430 5.302526 4.936665 2.474380 6.679126 1.378202 3.689226 2.589664 2.898844 0.000000 6.474279 7.717448 3.800313 2.852526 5.021223 4.600211 2.411187 6.066618 2.809687 4.668213 4.244568 1.435434 2.485663 0.000000 7.035689 6.990861 4.221728 2.447045 5.652673 5.300367 2.809029 6.863735 2.410349 4.674605 3.833328 2.489811 1.434245 1.424732 0.000000 3.802702 3.721782 2.552309 8.481307 3.608376 3.090124 3.675360 4.881883 3.660734 1.389775 2.470190 5.003434 4.975978 6.052031 6.042490 0.000000 5.861499 2.314322 3.654741 7.052582 5.222595 4.883130 3.721921 6.694229 2.610672 2.441799 1.383756 5.003525 3.319824 5.403165 4.724636 2.859180 0.000000 5.196094 8.429800 3.135400 5.175939 3.817582 3.166270 2.538937 4.495822 3.878644 4.517784 4.881377 1.493720 4.390904 2.522356 3.840560 5.680397 6.257026 0.000000 7.583032 5.123231 4.838492 4.283463 6.465496 6.177204 3.849170 7.878966 2.497828 4.490838 3.120021 4.389363 1.490772 3.853839 2.546327 5.578451 3.213640 5.880840 0.000000 5.780567 1.380437 4.179768 8.441372 5.478994 5.171133 4.665317 6.856968 3.821912 2.752982 2.392129 6.029101 4.699317 6.627370 6.076934 2.420868 1.414352 7.124223 4.609495 0.000000 4.880821 2.470023 3.782745 9.079829 4.818963 4.464900 4.670474 6.077766 4.245335 2.398133 2.814108 6.050665 5.387124 6.916792 6.643233 1.401992 2.472307 6.904566 5.622473 1.400308 0.000000 7.447459 9.141123 5.049924 2.425970 5.987875 5.631863 3.742299 6.805037 4.243386 6.044980 5.679976 2.507202 3.771764 1.435726 2.442717 7.416063 6.827649 2.912686 4.987903 8.062626 8.332792 0.000000 8.376731 7.934293 5.661482 1.327651 6.994345 6.718154 4.247298 8.140777 3.742592 6.056599 5.086632 3.781682 2.508846 2.450594 1.439897 7.402757 5.777074 4.969992 2.957688 7.178477 7.893000 2.750584 0.000000 8.661932 9.772181 6.232102 1.388986 7.209562 6.923138 4.848805 8.046453 5.036035 7.080028 6.497697 3.757003 4.218338 2.438248 2.784588 8.468456 7.492635 4.286987 5.125374 8.817459 9.258368 1.374610 2.325454 0.000000 7.449335 1.447140 6.483654 10.665217 7.496653 7.298307 7.081612 8.723176 6.215688 5.043214 4.809015 8.449989 6.962274 9.025339 8.379175 4.270250 3.659062 9.511872 6.570022 2.422339 2.869612 10.458138 9.364079 11.151092 0.000000 2.150199 6.368825 2.635232 7.057851 1.096510 2.231761 2.972472 2.260104 3.644682 3.051214 3.688752 3.597599 4.649743 4.602899 5.046653 3.699086 4.722384 3.956526 5.724566 5.135275 4.725437 5.626819 6.323625 6.732948 7.202861 0.000000 3.221151 7.537458 2.116778 7.240146 2.182281 1.121576 2.802682 2.835660 4.174049 3.422332 4.450217 2.973141 5.270790 4.397155 5.353369 4.116254 5.750668 2.437607 6.637456 6.157755 5.500067 5.207577 6.719161 6.560947 8.335141 2.920408 0.000000 2.514366 6.505143 2.112505 8.427103 2.167423 1.119015 3.445253 2.970712 4.435521 2.727345 4.101824 4.208177 5.756578 5.608553 6.249556 2.814003 5.153091 4.098701 6.898382 5.156374 4.199690 6.658618 7.683709 7.955445 7.064773 3.024652 1.790794 0.000000 2.152525 8.683635 4.724134 8.828890 2.261019 3.578465 5.195297 1.088094 6.151100 5.374226 6.246275 5.375140 7.085475 6.420369 7.191330 5.693905 7.261680 5.032820 8.242507 7.475198 6.791967 7.050092 8.369168 8.209414 9.297838 2.606003 3.758988 4.030183 0.000000 2.150920 8.832311 4.289125 9.167429 2.266244 2.853372 5.048421 1.086871 6.238387 5.146258 6.283682 5.214332 7.327759 6.490728 7.428067 5.369252 7.402206 4.561564 8.602076 7.528072 6.645952 7.125952 8.719250 8.426193 9.383523 3.199195 2.753530 2.996633 1.827491 0.000000 3.338493 4.623787 2.865401 9.202337 3.444223 2.898081 4.204472 4.483733 4.495226 2.166807 3.463171 5.416303 5.855770 6.615042 6.798094 1.088409 3.947569 5.826780 6.582750 3.409567 2.163821 7.905177 8.201099 9.052456 4.936805 3.829380 3.886287 2.263181 5.378724 4.817772 0.000000 6.811552 2.483041 4.528060 6.805122 6.105005 5.818501 4.316028 7.577501 2.979172 3.449290 2.175813 5.461550 3.229526 5.588670 4.659773 3.943967 1.085747 6.829920 2.640356 2.165081 3.440152 6.960536 5.485874 7.436579 3.929776 5.491242 6.624316 6.175046 8.069959 8.326478 5.032274 0.000000 5.092430 9.007925 3.765855 5.349989 3.751205 3.516039 3.188854 4.150812 4.476694 5.111449 5.485354 2.151241 4.915983 2.927736 4.264221 6.234742 6.847789 1.099177 6.388966 7.706756 7.467646 3.043875 5.278186 4.360660 10.079405 3.834116 2.792014 4.508140 4.482413 4.245455 6.333220 7.408084 0.000000 6.236856 9.174104 3.990918 5.055246 4.889360 4.114147 3.323914 5.499862 4.540056 5.351093 5.627428 2.152005 4.861754 2.747290 4.110281 6.522331 6.975827 1.100909 6.316823 7.895071 7.723564 2.730517 5.051134 4.028427 10.284954 5.055350 3.288170 4.940164 6.034838 5.446522 6.672930 7.479959 1.777889 0.000000 4.630449 8.274955 2.760169 6.200311 3.390407 2.476762 2.706396 4.000553 4.152730 4.203010 4.870214 2.174152 4.940200 3.453015 4.648146 5.186750 6.245000 1.102278 6.405818 6.922119 6.501158 3.991405 5.885873 5.362197 9.235964 3.817347 1.544389 3.241330 4.720114 3.895651 5.158076 6.958069 1.777879 1.756315 0.000000 8.506973 6.074770 5.778397 3.754216 7.334106 7.082595 4.653336 8.695205 3.431100 5.550580 4.205729 4.936995 2.179198 4.101969 2.680887 6.670600 4.287273 6.395979 1.099958 5.666148 6.715355 4.987454 2.508058 4.824301 7.518514 6.555423 7.448889 7.865623 8.989878 9.417623 7.664040 3.614973 6.846471 6.716359 7.050862 0.000000 7.344930 4.612300 5.034969 5.017363 6.359134 6.286330 4.207152 7.753800 2.816779 4.480286 3.093263 4.905633 2.149221 4.508583 3.283400 5.425352 2.916559 6.387009 1.102089 4.222925 5.313906 5.676976 3.719403 5.850361 6.036917 5.517634 6.885945 6.978760 8.038755 8.573867 6.456457 2.242857 6.786734 6.963766 6.858472 1.768665 0.000000 7.963979 4.668151 5.007025 5.009536 6.910492 6.437417 4.202755 8.378202 2.825702 4.501910 3.120549 4.879025 2.146982 4.486431 3.271471 5.459738 2.961384 6.337590 1.102479 4.273098 5.360139 5.655639 3.715014 5.834791 6.095022 6.278176 6.929027 7.022087 8.849834 9.044096 6.490725 2.290854 6.984339 6.712390 6.744384 1.768291 1.774286 0.000000 5.259528 2.769153 4.687459 10.164838 5.466032 5.170293 5.688480 6.576192 5.327968 3.380686 3.899296 7.057430 6.469068 7.975527 7.727911 2.151136 3.455081 7.821944 6.651391 2.171997 1.085242 9.383364 8.975875 10.332047 2.582731 5.471981 6.212793 4.718113 7.290324 7.091603 2.477600 4.331258 8.365171 8.647388 7.331162 7.736068 6.293524 6.344598 0.000000 7.373134 9.822894 5.243542 3.404810 5.941289 5.570554 4.108728 6.560455 4.904902 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1.17431 0.81395 0.74998 0.53459 0.91950 0.93571 0.78868 -0.01949 0.17291 0.25292 1.17437 0.81395 0.76064 0.54975 0.88604 0.94128 0.76734 0.22134 0.20382 0.21908 1.17440 0.81411 0.76233 0.51934 0.96507 0.85365 0.77463 0.18326 0.13323 0.22095 1.17432 0.81427 0.75139 0.68022 0.69730 0.98351 0.97211 0.05777 0.22390 0.18591 0.51478 0.21536 0.51014 0.28950 0.50509 0.24171 0.51766 0.25385 0.51904 0.25949 0.51738 0.23992 0.51585 0.20874 0.51054 0.24731 0.51084 0.24730 0.51907 0.26001 0.51496 0.24909 0.50983 0.24761 0.50921 0.24631 0.51838 0.23244 0.51975 0.23775 0.51899 0.24239 0.51726 0.24169 0.51423 0.24211 0.51725 0.26143 0.51710 0.26056 3.2353 -3.2625 -0.9858 4.6993 -147.8366 -133.2683 -149.4063 22.0996 -0.0836 3.6856 -4.3329 10.2354 -5.9026 22.0996 -0.0836 3.6856 211.2687 -26.9634 17.5391 -11.0554 -9.3099 -41.2053 -0.6618 -4.0599 -0.4728 15.5605 -7455.0533 -3919.1966 -524.8847 742.6184 138.4972 48.1341 -40.8184 70.5725 -66.4235 -2168.0125 -1487.2797 -765.0364 4.6073 -16.4013 -12.0865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:19,18,25,21,16,22,24,17,23,6,8,13,12,20,5,14,11,15,10,9,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:45OONN2CCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s3;s1s5;s7;s3;s9s10;s7;s9;s12;s13s14;s10;s11;s12;s13;s2s17;s16s20;s14;s4s15;s4s22;s2;s5;s6;s6;s8;s8;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.918478 0.000000 3.395732 5.602603 0.000000 9.738672 9.421186 6.539092 0.000000 1.516160 7.242601 2.515687 8.462595 0.000000 2.578590 6.625353 1.468979 7.494505 1.523080 0.000000 4.721398 6.019589 1.417043 5.123690 3.638680 2.590558 0.000000 1.508933 8.203804 3.877441 9.810527 1.497440 2.618461 5.047386 0.000000 5.599804 5.026426 2.327372 4.911367 4.779443 3.736546 1.458606 6.193452 0.000000 3.661899 4.203576 1.419836 7.150073 3.343494 2.515344 2.306203 4.567424 2.326783 0.000000 5.060874 3.683164 2.328754 6.327862 4.631202 3.700344 2.352119 5.942419 1.466548 1.433587 0.000000 5.478480 7.381558 2.555030 4.335996 4.143623 3.241834 1.407381 5.475653 2.511043 3.683218 3.699059 0.000000 6.965411 5.691747 3.661064 3.785424 6.057497 5.009128 2.498510 7.490084 1.404971 3.711333 2.617842 2.946770 0.000000 6.880904 7.846937 3.789726 2.896321 5.574181 4.635615 2.418390 6.915018 2.829901 4.670757 4.266604 1.439714 2.518955 0.000000 7.527097 7.124088 4.224853 2.478725 6.392098 5.366329 2.831659 7.802821 2.432946 4.691912 3.860142 2.532745 1.441746 1.460721 0.000000 3.254423 3.777317 2.543514 8.544581 3.545659 3.076344 3.677253 4.439818 3.675116 1.405165 2.485174 5.015924 5.017596 6.067469 6.077961 0.000000 5.912895 2.378929 3.651556 7.160069 5.761377 4.926294 3.752193 6.977110 2.652287 2.452247 1.411886 5.064667 3.382474 5.468167 4.790771 2.867894 0.000000 5.237394 8.541524 3.163208 5.256138 3.743616 3.198844 2.584231 4.862386 3.923825 4.528702 4.914926 1.522244 4.461745 2.563853 3.915675 5.684021 6.320047 0.000000 8.009010 5.219574 4.842814 4.382754 7.282156 6.254183 3.883732 8.705236 2.528047 4.505303 3.136085 4.462503 1.517491 3.929876 2.598884 5.608347 3.248736 5.974463 0.000000 5.656763 1.410171 4.201301 8.550601 5.871259 5.222359 4.708207 6.885481 3.871496 2.795775 2.437254 6.096432 4.766286 6.695789 6.147338 2.459542 1.415645 7.189746 4.643216 0.000000 4.467962 2.501448 3.781521 9.163748 4.930091 4.471193 4.685022 5.753938 4.271465 2.419209 2.837218 6.082283 5.438612 6.952389 6.692581 1.414422 2.470779 6.927386 5.653461 1.420816 0.000000 7.922707 9.273747 5.051465 2.447821 6.512882 5.674239 3.758824 7.750917 4.265723 6.053116 5.705032 2.516241 3.797818 1.438631 2.464557 7.435558 6.895046 2.964477 5.062269 8.133870 8.371848 0.000000 8.960657 8.093965 5.663985 1.347420 7.801424 6.779996 4.268742 9.203261 3.774711 6.081248 5.127215 3.813463 2.525891 2.475347 1.440224 7.448276 5.864252 5.033902 3.038235 7.267079 7.958290 2.758057 0.000000 9.244968 9.923337 6.245718 1.385094 7.864321 6.984017 4.878643 9.128832 5.070281 7.103446 6.536535 3.786142 4.245566 2.462235 2.804301 8.506434 7.575172 4.355948 5.205309 8.903134 9.315656 1.393056 2.324580 0.000000 7.187181 1.462374 6.515387 10.845060 7.787780 7.335437 7.149701 8.546595 6.309108 5.097127 4.890501 8.544162 7.089123 9.138321 8.508082 4.298267 3.719241 9.587201 6.679086 2.454982 2.884170 10.574789 9.526324 11.294177 0.000000 2.188065 7.538915 2.780300 8.151468 1.097769 2.235732 3.623220 2.242884 4.773998 3.674888 4.787712 3.947853 5.947089 5.319838 6.182467 4.052735 5.949738 3.451901 7.194163 6.183157 5.374447 6.186063 7.548163 7.521219 8.160115 0.000000 3.440086 7.503247 2.102670 7.085843 2.159076 1.101396 2.699362 3.026898 4.027326 3.366004 4.332480 2.885584 5.120160 4.250741 5.195671 4.102787 5.645481 2.540479 6.487991 6.104183 5.465675 5.087878 6.536265 6.427809 8.292828 2.695639 0.000000 2.624687 6.388083 2.104000 8.201034 2.142222 1.108414 3.309638 2.741967 4.217270 2.649069 3.908754 4.110298 5.524757 5.424800 6.021976 2.830812 4.952987 4.177061 6.640137 5.036384 4.150761 6.498827 7.423097 7.764505 6.964320 3.100815 1.775863 0.000000 2.208517 9.089775 4.758064 10.408406 2.250940 3.566318 5.832993 1.096172 7.025933 5.494033 6.838639 6.113432 8.280484 7.535180 8.507247 5.369788 7.881153 5.310240 9.526123 7.788753 6.650568 8.258702 9.879365 9.644817 9.395088 2.568323 3.850521 3.819175 0.000000 2.204625 8.436117 4.221806 10.129527 2.248082 2.822483 5.399844 1.098186 6.533447 4.879649 6.260743 5.835102 7.830058 7.255897 8.140479 4.693490 7.269434 5.245714 9.039161 7.136082 5.975521 8.072646 9.530503 9.442790 8.736174 3.176190 3.076671 2.582557 1.858029 0.000000 2.358401 4.676980 2.863239 9.256033 2.998900 2.863530 4.202068 3.602299 4.507717 2.184824 3.479894 5.414655 5.895945 6.618575 6.828854 1.094315 3.961615 5.807502 6.615586 3.452609 2.182746 7.912262 8.239169 9.079726 4.955972 3.660026 3.939681 2.481939 4.516406 3.831081 0.000000 6.977814 2.535266 4.533182 6.935893 6.756825 5.876676 4.359178 8.018242 3.032567 3.464327 2.204769 5.541869 3.303727 5.676553 4.742933 3.957711 1.090937 6.914854 2.684466 2.154287 3.440456 7.050814 5.596675 7.541721 3.994762 6.876497 6.507351 5.947240 8.910863 8.315850 5.051255 0.000000 4.305973 8.352964 2.864489 6.213563 2.809232 2.646112 2.756160 3.918334 4.165672 4.236314 4.885435 2.183867 4.955619 3.442963 4.661231 5.217666 6.274126 1.101665 6.427033 6.970525 6.530409 3.993583 5.881541 5.372552 9.281811 2.404751 2.183851 3.709666 4.292350 4.441963 5.184457 6.991474 0.000000 6.059813 9.336549 4.126867 5.015979 4.571212 4.232603 3.407204 5.648583 4.597516 5.438929 5.701917 2.169891 4.900551 2.713301 4.119260 6.617548 7.076702 1.103302 6.378253 8.017007 7.825810 2.657092 5.022327 3.966693 10.423673 4.078044 3.603243 5.246611 5.937809 6.116193 6.758229 7.585421 1.764477 0.000000 5.541322 9.086862 3.640894 5.616855 4.051045 3.362325 3.194900 4.934102 4.538978 5.029695 5.493362 2.207230 5.069291 3.097235 4.465216 6.119422 6.897028 1.108316 6.580205 7.724333 7.398281 3.276802 5.503161 4.625923 10.100038 3.995656 2.418015 4.165736 5.409454 5.102808 6.164333 7.512363 1.788446 1.776398 0.000000 9.009427 6.163601 5.787681 3.879051 8.201889 7.171067 4.694363 9.641438 3.462185 5.565654 4.221202 5.020209 2.198229 4.194815 2.742808 6.700050 4.318825 6.503968 1.098899 5.694679 6.744040 5.083453 2.616547 4.927757 7.625251 8.053170 7.303067 7.605536 10.432372 9.981959 7.696645 3.652913 7.071431 6.767566 7.092679 0.000000 7.897627 4.700522 4.988334 5.149969 7.307418 6.451729 4.203069 8.743477 2.819567 4.463614 3.080991 4.921987 2.167935 4.554246 3.335695 5.428032 2.929217 6.380667 1.105985 4.238673 5.324772 5.733115 3.836746 5.938174 6.140176 7.146234 6.835843 6.859158 9.522124 9.171851 6.456969 2.271224 6.681389 6.761533 7.106855 1.775614 0.000000 8.148503 4.745136 5.028458 5.082631 7.526205 6.382965 4.244707 8.874247 2.857061 4.515826 3.135907 4.981231 2.173860 4.572384 3.314188 5.483775 2.984594 6.497553 1.106473 4.290108 5.378980 5.735256 3.763145 5.905225 6.189994 7.592910 6.651087 6.587863 9.774269 9.095923 6.523671 2.320959 6.935410 7.032644 6.979201 1.778355 1.779233 0.000000 4.697239 2.781469 4.692859 10.257204 5.448978 5.170381 5.707674 6.045778 5.361742 3.408266 3.930811 7.090700 6.529674 8.015596 7.785354 2.165897 3.462217 7.840192 6.692311 2.191995 1.093651 9.426483 9.050692 10.395405 2.569404 5.953283 6.203135 4.723878 6.894030 6.219575 2.496583 4.338434 7.359680 8.751839 8.277654 7.774330 6.316328 6.373035 0.000000 7.824626 9.973654 5.279879 3.415769 6.346448 5.635501 4.155414 7.457512 4.951669 6.449169 6.324120 2.768878 4.710522 2.205154 3.471748 7.778736 7.603609 2.612694 6.058689 8.759093 8.840413 1.093513 3.849568 2.144408 11.213712 5.998892 4.908243 6.498488 7.867710 7.763966 8.117858 7.872823 3.649357 2.088876 2.743945 6.148628 6.690978 6.703302 9.857093 0.000000 9.607168 7.902256 6.280260 2.059994 8.547882 7.498798 4.945655 9.972326 4.159368 6.478453 5.345710 4.720593 2.771295 3.476937 2.200402 7.781863 5.832427 6.032094 2.688453 7.246590 8.107617 3.851695 1.094622 3.295791 9.360045 8.321112 7.355490 8.066976 10.689341 10.295443 8.662910 5.368122 6.824539 6.068559 6.518357 1.925255 3.478521 3.357491 9.184619 4.942088 0.000000 10.080954 11.018674 7.202318 2.102071 8.654037 7.829944 5.870873 9.853161 6.149255 8.130854 7.615655 4.684202 5.339685 3.462618 3.898930 9.528667 8.669340 5.004169 6.258753 9.992585 10.378127 2.171635 3.294723 1.095429 12.388053 8.281054 7.186251 8.625911 10.303251 10.153837 10.056654 8.632893 6.031438 4.460346 5.161569 5.905623 6.988023 6.950299 11.452866 2.483428 4.155435 0.000000 8.279354 2.047084 7.499164 11.393763 8.862657 8.381723 8.031000 9.643946 7.073103 6.080098 5.713680 9.406690 7.705495 9.893687 9.144027 5.367859 4.425602 10.519584 7.101381 3.333295 3.958165 11.319606 10.055200 11.947378 1.100124 9.204361 9.317112 8.022060 10.487741 9.833501 6.053541 4.458892 10.261028 11.328042 11.048646 7.959670 6.519874 6.564475 3.662950 12.018388 9.779124 13.042510 0.000000 7.029292 2.133887 6.536893 11.186509 7.698356 7.190437 7.285649 8.319676 6.563556 5.153326 5.130504 8.689484 7.435065 9.363954 8.820646 4.220446 4.099145 9.668966 7.142552 2.782367 2.869322 10.795206 9.889313 11.571053 1.108073 8.209968 8.129596 6.663085 9.211715 8.377495 4.752781 4.505042 9.354920 10.579098 10.072847 8.120923 6.746105 6.556959 2.362385 11.382330 9.778403 12.656795 1.804270 0.000000 6.790587 2.133559 6.530264 11.188533 7.520679 7.284545 7.268625 8.225733 6.549407 5.143886 5.116493 8.654205 7.421432 9.342788 8.811391 4.215150 4.086048 9.592686 7.124807 2.777882 2.870011 10.776839 9.891613 11.563309 1.108007 7.824852 8.306952 6.976452 8.986321 8.510443 4.734468 4.490198 9.176257 10.395705 10.167095 8.094632 6.488230 6.783277 2.365066 11.360818 9.791191 12.650822 1.804437 1.809057 0.000000 0.2860650 0.1596095 0.1035280 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= 277 277 277 278 278 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 93250 LenC2= 15438 LenP2D= 48293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.19D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 276 276 276 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1070.40517354221 -1070.49776818588 -0.092594643672 -1070.64734168825 -0.149573502361 -1070.15988835868 0.487453329568 -1070.65959391536 -0.499705556678 -1070.71377313804 -0.054179222686 -1070.71454889051 -0.000775752469 -1070.71461990094 -0.000071010426 -1070.71462291985 -0.000003018915 -1070.71464885586 -0.000025936011 -1070.71464859045 0.000000265407 -1070.71464931302 -0.000000722569 -1070.71464950873 -0.000000195707 -1070.71464954595 -0.000000037217 -1070.71464954815 -0.000000002203 -1070.71464954822 -0.000000000070 -1070.71464954824 -0.000000000017 -1070.71464954825 -0.000000000008 -1070.71464955 18 1.066417570695e+03 -6.699366949658e+03 2.458790255654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27287306e+00 -1.28357490e+00 -3.87827003e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038627726 0.001147522 0.005877014 0.003682703 0.011043070 0.003128023 0.000581598 0.004827463 0.018045363 -0.017895736 0.000487611 0.001833269 -0.010466716 0.002900277 -0.003766538 -0.004414157 -0.006898737 -0.021449715 0.016316996 0.009732047 -0.005462499 -0.009838413 -0.004815668 0.005742023 0.012345509 -0.017730930 -0.006478464 -0.017671555 -0.000235202 -0.006368234 -0.014264667 -0.015666592 -0.003909409 -0.006375622 -0.000411015 -0.000148481 -0.014034715 0.005645695 0.002799075 -0.001456428 -0.013208659 -0.002226000 0.001028851 0.015789135 0.005469223 -0.000538959 -0.009813693 -0.002169315 0.007808640 0.000909136 -0.000123130 -0.001700420 -0.010692505 -0.009796115 0.003481545 0.013891438 0.003887990 -0.011693826 0.011467475 0.003868940 0.005661597 -0.002277280 -0.000580133 0.008489133 -0.008684156 -0.004036109 0.012638208 0.003154858 -0.000404472 -0.009124375 0.012001336 0.004565456 -0.004421497 0.012544886 0.004007734 -0.003451219 -0.000087850 0.000573660 0.016270971 0.005544828 0.006784008 -0.006226021 0.001747961 0.005988786 -0.004719903 -0.000270097 0.005704116 -0.004182136 -0.003165302 -0.007690533 0.001871972 -0.003188549 -0.001026585 0.001814693 0.002857036 0.000865787 -0.002788964 -0.004907586 0.002873351 -0.002805712 -0.000341157 -0.000667099 -0.007872027 0.003016146 0.000000673 0.002368063 -0.000410806 -0.000379378 0.002164580 0.000672252 0.001946533 0.001983272 0.001643995 -0.001501533 0.005536011 -0.000366681 -0.000229017 -0.002841849 -0.002905452 -0.000300626 -0.005443395 -0.004590678 -0.000877487 0.000374317 -0.001360035 -0.000405426 0.008322895 -0.000741916 -0.000703306 0.006188671 -0.002564969 -0.006761692 0.006670361 -0.005688655 0.003500273 0.038627726 0.007888604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1070.73727225678 -1070.73727875253 -0.000006495744 -1070.73727875272 -0.000000000194 -1070.73727876734 -0.000000014616 -1070.73727877496 -0.000000007624 -1070.73727877606 -0.000000001094 -1070.73727877611 -0.000000000058 -1070.73727877605 0.000000000067 -1070.73727878 8 1.065531765261e+03 -6.644149504903e+03 2.431780415441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791418 -18.787041 -14.048571 -13.984951 -9.976508 -9.968883 -9.961725 -9.959362 -9.951543 -9.948388 -9.939092 -9.926790 -9.924199 -9.922840 -9.921804 -9.920712 -9.916171 -9.915625 -9.915355 -9.907421 -9.906350 -9.905614 -9.903846 -9.903514 -9.894015 -0.980152 -0.961922 -0.907837 -0.851479 -0.785768 -0.776493 -0.737877 -0.725969 -0.697865 -0.687872 -0.673157 -0.662776 -0.656194 -0.629562 -0.620868 -0.604554 -0.588670 -0.569551 -0.563206 -0.543722 -0.529926 -0.513578 -0.493216 -0.480658 -0.467066 -0.460490 -0.447703 -0.442853 -0.432496 -0.423136 -0.418720 -0.409402 -0.401718 -0.397199 -0.395974 -0.387797 -0.380202 -0.379835 -0.375221 -0.374543 -0.368393 -0.366742 -0.355877 -0.351056 -0.344179 -0.343270 -0.337952 -0.336781 -0.322741 -0.319564 -0.309662 -0.296619 -0.293797 -0.282134 -0.277158 -0.261281 -0.253315 -0.240733 -0.232545 -0.205645 -0.194448 -0.190911 -0.165890 -0.080247 -0.052858 -0.022896 -0.015006 0.001545 0.010401 0.015346 0.046678 0.051935 0.065223 0.072175 0.080250 0.084039 0.090490 0.099118 0.109000 0.111430 0.113972 0.116648 0.121808 0.123080 0.127571 0.132557 0.136415 0.146939 0.150583 0.153785 0.158284 0.162473 0.164580 0.170093 0.171871 0.174679 0.180144 0.187077 0.191729 0.196097 0.208071 0.213870 0.221445 0.223867 0.227529 0.232086 0.233356 0.239960 0.240713 0.243019 0.256406 0.262891 0.263643 0.275193 0.278786 0.282830 0.288194 0.292932 0.296256 0.296900 0.299953 0.300241 0.309384 0.314415 0.325799 0.327598 0.330915 0.340909 0.344419 0.349159 0.351908 0.356600 0.359322 0.363168 0.367137 0.370204 0.375648 0.381356 0.387551 0.391276 0.395709 0.399544 0.402813 0.406915 0.412539 0.417605 0.421584 0.424752 0.430924 0.433919 0.445256 0.448231 0.450237 0.460958 0.469869 0.479110 0.485329 0.489607 0.503541 0.512043 0.531303 0.534931 0.540714 0.546782 0.552573 0.561215 0.574059 0.591924 0.605377 0.609127 0.625616 0.627098 0.632878 0.644460 0.661735 0.667842 0.670088 0.698475 0.703975 0.716693 0.728956 0.738135 0.769542 0.789583 0.798385 0.810582 0.829111 0.839354 0.844762 0.853893 0.864051 0.869905 0.880486 0.887625 0.914377 0.928899 0.940975 0.951275 0.965003 0.974082 0.980864 0.991420 1.000470 1.016371 1.033998 1.046534 1.050536 1.057836 1.073858 1.081373 1.095234 1.104783 1.110083 1.112993 1.123798 1.130506 1.135118 1.158820 1.163364 1.192299 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13275 0.85894 0.97793 0.96500 0.95706 1.04250 1.30390 0.29219 0.30793 0.45494 1.13233 0.85937 0.94439 0.90365 0.97867 1.13267 1.31780 0.15749 0.36140 0.48334 1.15911 0.83106 0.81168 0.75108 0.95869 0.97168 1.16608 0.07780 0.09748 0.40513 1.15980 0.83030 0.89198 0.74457 1.05055 1.03703 0.82529 0.08608 0.07625 0.29038 1.17445 0.81406 0.76855 0.50190 0.73126 0.88819 0.93751 0.05144 0.01141 0.13790 1.17426 0.81417 0.73383 0.67654 0.97935 0.78827 0.89465 0.22343 0.06052 0.14229 1.17435 0.81371 0.75702 0.37895 0.88025 0.88722 0.81333 0.00963 0.08159 0.21535 1.17439 0.81425 0.76282 0.61323 0.79155 0.86124 0.94545 0.11063 0.10413 0.18447 1.17427 0.81371 0.74353 0.50329 0.90996 0.90304 0.81675 -0.13185 -0.02852 0.22845 1.17430 0.81378 0.75691 0.35897 0.89657 0.87224 0.83179 -0.07490 -0.02093 0.21912 1.17428 0.81373 0.74517 0.46636 0.90879 0.91388 0.80800 -0.10689 -0.12989 0.22724 1.17427 0.81387 0.73951 0.42220 0.90075 0.88931 0.81976 -0.05028 -0.11299 0.22539 1.17437 0.81376 0.74911 0.46001 0.91579 0.90512 0.75856 0.00035 -0.10256 0.19899 1.17436 0.81380 0.75089 0.48464 0.92040 0.90920 0.76992 -0.13083 -0.26264 0.21385 1.17431 0.81376 0.74501 0.49753 0.91746 0.90561 0.79300 -0.01623 -0.25304 0.23500 1.17430 0.81401 0.74306 0.57727 0.90411 0.95339 0.78253 0.02861 0.14113 0.24908 1.17429 0.81395 0.74291 0.59472 0.90191 0.94613 0.79269 0.07332 0.18725 0.25033 1.17417 0.81425 0.71919 0.74673 0.93643 0.87696 0.92172 0.26649 0.16653 0.23833 1.17415 0.81427 0.71932 0.75150 0.93980 0.87750 0.92492 0.25584 0.16754 0.22409 1.17444 0.81392 0.77006 0.34179 0.87896 0.83243 0.82152 -0.10591 -0.03092 0.20734 1.17431 0.81407 0.74328 0.57015 0.93889 0.89591 0.79881 0.14148 0.01425 0.28598 1.17433 0.81398 0.74873 0.54630 0.91497 0.94366 0.77132 -0.01391 0.16575 0.26701 1.17439 0.81396 0.76091 0.55479 0.87961 0.96152 0.74478 0.22234 0.20989 0.22852 1.17441 0.81412 0.76334 0.51632 0.96161 0.86363 0.75972 0.18185 0.12361 0.23373 1.17435 0.81432 0.74799 0.68602 0.69787 0.97434 0.96289 0.06308 0.22855 0.18865 0.51442 0.22749 0.51306 0.22603 0.50884 0.24189 0.51271 0.25771 0.51301 0.26906 0.50953 0.20672 0.51414 0.21986 0.51594 0.24299 0.51052 0.24679 0.50801 0.25715 0.51422 0.24890 0.50802 0.24811 0.50754 0.25029 0.51547 0.24170 0.51720 0.25447 0.52102 0.22994 0.51748 0.24565 0.51315 0.24360 0.51196 0.27012 0.51178 0.26863 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.293133 -0.271112 -0.229789 0.007761 -0.016651 -0.487308 -0.011398 -0.362158 0.067369 0.172150 0.179333 0.178204 0.126500 0.356418 0.187600 -0.367481 -0.477499 -0.860795 -0.848933 0.296383 -0.377112 -0.332154 -0.550707 -0.392358 -0.538063 0.258090 0.260906 0.249273 0.229580 0.217937 0.283756 0.266006 0.241079 0.242687 0.234843 0.236884 0.243867 0.242176 0.242832 0.228338 0.249047 0.236871 0.243250 0.217919 0.219591 0.00000 1.35825333e+00 -1.95728068e+00 -4.31341445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4523 -4.9749 -1.0964 6.1539 -151.5735 -127.5876 -150.1241 19.4855 -3.2370 5.6396 -8.4785 15.5075 -7.0290 19.4855 -3.2370 5.6396 226.7336 -86.3823 3.8586 13.8073 -34.5185 -2.2260 3.4220 -8.1956 -10.7567 11.8319 -7954.5516 -4169.5859 -247.4640 1070.8245 -103.8954 135.0657 13.9687 -125.8543 -26.1296 -2361.4567 -1510.4782 -817.0319 55.7599 -92.1588 55.2807 0 -1070.7372788 5.019E-9 1.544E-5 -6.3035318,11.5294301,-5.2258983,14.4870125,-2.4066363,4.192898 C01 [X(C21H20N2O2)] 1.3582533 -1.9572807 -0.4313414 @ 0.000016149 -0.000005235 0.000002046 -0.000005782 -0.000002158 0.000022571 -0.000025600 -0.000025352 0.000057128 0.000003426 0.000002929 -0.000000606 -0.000022124 0.000016529 0.000012543 0.000034231 -0.000034945 -0.000038851 -0.000054117 0.000056879 -0.000018100 -0.000001987 -0.000013213 0.000000048 -0.000017560 -0.000027298 -0.000012652 0.000021574 0.000037970 -0.000007273 0.000019614 -0.000013533 0.000000794 0.000033006 -0.000037899 0.000015738 0.000005579 0.000017065 -0.000003362 -0.000016419 0.000029116 -0.000007810 -0.000007153 -0.000023214 0.000008449 0.000001374 -0.000005743 -0.000000739 -0.000005984 -0.000002250 -0.000002653 0.000038593 0.000003987 0.000016933 -0.000008384 0.000002457 -0.000012640 0.000005203 0.000014038 -0.000018885 0.000000056 -0.000006038 0.000005180 0.000028754 -0.000012845 0.000014322 0.000000253 0.000008128 0.000001938 -0.000009887 -0.000000874 0.000001682 -0.000000710 0.000005348 -0.000021978 0.000006836 -0.000000202 0.000002475 -0.000014829 0.000003135 -0.000002437 -0.000007436 0.000003093 0.000004212 0.000000181 0.000001555 0.000004736 0.000002572 0.000002751 -0.000003125 -0.000000408 -0.000002553 -0.000009482 0.000005844 0.000004612 -0.000005000 -0.000019522 0.000012677 0.000002813 -0.000010650 -0.000000713 0.000005810 -0.000000402 -0.000000003 -0.000012375 -0.000004784 -0.000001043 0.000006823 0.000002755 -0.000000174 0.000003095 0.000002143 -0.000002124 -0.000000075 0.000002155 -0.000001445 -0.000003723 -0.000006286 -0.000000822 0.000001011 0.000005658 0.000002381 -0.000003901 0.000000425 0.000000432 0.000010700 0.000000599 0.000000076 -0.000006911 -0.000001130 -0.000006514 -0.000007426 0.000004174 0.000001035 -0.000001040 312.23689999999976 AuxInfo=1/0/N:19,18,25,21,16,22,24,17,23,6,8,13,12,20,5,14,11,15,10,9,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:45OONN2CCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s3;s1s5;s7;s3;s9s10;s7;s9;s12;s13s14;s10;s11;s12;s13;s2s17;s16s20;s14;s4s15;s4s22;s2;s5;s6;s6;s8;s8;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000289174 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:19,18,25,21,16,22,24,17,23,6,8,13,12,20,5,14,11,15,10,9,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:45OONN2CCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s3;s1s5;s7;s3;s9s10;s7;s9;s12;s13s14;s10;s11;s12;s13;s2s17;s16s20;s14;s4s15;s4s22;s2;s5;s6;s6;s8;s8;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12288.inp" -scrdir="/scratch/" chk=000289174-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 000289174 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000050 0.071509 0.018140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.382363e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2076.1000666041 290 680 290 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:19,18,25,21,16,22,24,17,23,6,8,13,12,20,5,14,11,15,10,9,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:45OONN2CCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s3;s1s5;s7;s3;s9s10;s7;s9;s12;s13s14;s10;s11;s12;s13;s2s17;s16s20;s14;s4s15;s4s22;s2;s5;s6;s6;s8;s8;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.918478 0.000000 3.395732 5.602603 0.000000 9.738672 9.421185 6.539092 0.000000 1.516160 7.242601 2.515686 8.462595 0.000000 2.578589 6.625353 1.468979 7.494505 1.523080 0.000000 4.721397 6.019589 1.417042 5.123690 3.638680 2.590558 0.000000 1.508933 8.203804 3.877441 9.810527 1.497440 2.618461 5.047385 0.000000 5.599805 5.026426 2.327373 4.911367 4.779444 3.736546 1.458606 6.193452 0.000000 3.661900 4.203576 1.419836 7.150073 3.343494 2.515344 2.306202 4.567424 2.326783 0.000000 5.060874 3.683164 2.328754 6.327861 4.631201 3.700344 2.352118 5.942419 1.466548 1.433587 0.000000 5.478480 7.381558 2.555030 4.335997 4.143623 3.241834 1.407381 5.475653 2.511043 3.683217 3.699058 0.000000 6.965412 5.691747 3.661064 3.785424 6.057497 5.009128 2.498511 7.490084 1.404970 3.711332 2.617842 2.946770 0.000000 6.880904 7.846937 3.789726 2.896320 5.574181 4.635615 2.418391 6.915019 2.829901 4.670758 4.266604 1.439715 2.518956 0.000000 7.527097 7.124088 4.224852 2.478724 6.392098 5.366329 2.831659 7.802821 2.432946 4.691912 3.860142 2.532745 1.441746 1.460721 0.000000 3.254423 3.777317 2.543515 8.544581 3.545659 3.076345 3.677253 4.439818 3.675116 1.405165 2.485174 5.015924 5.017596 6.067470 6.077962 0.000000 5.912895 2.378929 3.651556 7.160069 5.761377 4.926295 3.752193 6.977110 2.652287 2.452247 1.411886 5.064667 3.382474 5.468167 4.790771 2.867894 0.000000 5.237393 8.541523 3.163207 5.256138 3.743616 3.198843 2.584230 4.862386 3.923824 4.528702 4.914925 1.522244 4.461745 2.563853 3.915674 5.684020 6.320046 0.000000 8.009010 5.219574 4.842814 4.382754 7.282156 6.254184 3.883733 8.705236 2.528047 4.505302 3.136085 4.462503 1.517490 3.929876 2.598884 5.608347 3.248736 5.974463 0.000000 5.656763 1.410171 4.201302 8.550600 5.871259 5.222359 4.708206 6.885481 3.871496 2.795775 2.437254 6.096431 4.766286 6.695789 6.147338 2.459543 1.415645 7.189745 4.643216 0.000000 4.467962 2.501448 3.781521 9.163747 4.930090 4.471193 4.685021 5.753937 4.271465 2.419209 2.837218 6.082282 5.438612 6.952389 6.692581 1.414422 2.470779 6.927385 5.653461 1.420817 0.000000 7.922707 9.273747 5.051464 2.447821 6.512882 5.674239 3.758825 7.750917 4.265723 6.053116 5.705032 2.516241 3.797818 1.438631 2.464556 7.435558 6.895046 2.964477 5.062269 8.133869 8.371848 0.000000 8.960657 8.093965 5.663985 1.347419 7.801424 6.779996 4.268743 9.203261 3.774711 6.081248 5.127215 3.813464 2.525891 2.475347 1.440224 7.448277 5.864252 5.033902 3.038236 7.267079 7.958290 2.758057 0.000000 9.244967 9.923337 6.245718 1.385095 7.864321 6.984017 4.878643 9.128831 5.070281 7.103446 6.536535 3.786142 4.245566 2.462235 2.804301 8.506434 7.575172 4.355948 5.205309 8.903134 9.315655 1.393055 2.324581 0.000000 7.187182 1.462374 6.515388 10.845059 7.787780 7.335438 7.149701 8.546595 6.309108 5.097127 4.890501 8.544161 7.089123 9.138322 8.508083 4.298268 3.719241 9.587201 6.679086 2.454982 2.884171 10.574789 9.526324 11.294177 0.000000 2.188065 7.538915 2.780301 8.151469 1.097769 2.235732 3.623220 2.242884 4.773999 3.674889 4.787713 3.947853 5.947089 5.319838 6.182468 4.052735 5.949738 3.451901 7.194163 6.183158 5.374447 6.186064 7.548164 7.521219 8.160116 0.000000 3.440086 7.503247 2.102670 7.085843 2.159075 1.101395 2.699362 3.026897 4.027326 3.366004 4.332480 2.885584 5.120161 4.250741 5.195671 4.102787 5.645481 2.540479 6.487991 6.104183 5.465674 5.087878 6.536265 6.427809 8.292828 2.695639 0.000000 2.624686 6.388082 2.104001 8.201034 2.142222 1.108415 3.309638 2.741967 4.217271 2.649069 3.908754 4.110298 5.524758 5.424801 6.021976 2.830812 4.952987 4.177061 6.640137 5.036384 4.150761 6.498828 7.423098 7.764505 6.964320 3.100815 1.775863 0.000000 2.208517 9.089775 4.758064 10.408406 2.250940 3.566318 5.832992 1.096172 7.025933 5.494033 6.838639 6.113432 8.280484 7.535180 8.507247 5.369788 7.881153 5.310240 9.526123 7.788753 6.650567 8.258702 9.879365 9.644817 9.395088 2.568323 3.850520 3.819175 0.000000 2.204624 8.436117 4.221806 10.129527 2.248082 2.822483 5.399843 1.098185 6.533448 4.879649 6.260743 5.835102 7.830058 7.255898 8.140479 4.693489 7.269434 5.245714 9.039161 7.136081 5.975520 8.072647 9.530503 9.442790 8.736174 3.176190 3.076671 2.582557 1.858028 0.000000 2.358401 4.676980 2.863240 9.256033 2.998900 2.863530 4.202068 3.602298 4.507718 2.184824 3.479894 5.414655 5.895945 6.618575 6.828854 1.094315 3.961615 5.807502 6.615586 3.452609 2.182746 7.912262 8.239169 9.079726 4.955973 3.660027 3.939680 2.481939 4.516406 3.831080 0.000000 6.977814 2.535266 4.533182 6.935893 6.756825 5.876676 4.359178 8.018242 3.032567 3.464326 2.204769 5.541869 3.303727 5.676553 4.742933 3.957711 1.090937 6.914853 2.684466 2.154287 3.440456 7.050814 5.596675 7.541721 3.994762 6.876498 6.507351 5.947239 8.910863 8.315849 5.051255 0.000000 4.305972 8.352964 2.864488 6.213564 2.809232 2.646112 2.756160 3.918334 4.165673 4.236315 4.885436 2.183868 4.955619 3.442963 4.661232 5.217666 6.274126 1.101665 6.427033 6.970525 6.530408 3.993584 5.881542 5.372552 9.281812 2.404750 2.183851 3.709666 4.292349 4.441963 5.184457 6.991474 0.000000 6.059813 9.336548 4.126866 5.015979 4.571212 4.232602 3.407203 5.648583 4.597516 5.438929 5.701916 2.169891 4.900551 2.713301 4.119260 6.617548 7.076702 1.103302 6.378253 8.017006 7.825810 2.657092 5.022328 3.966693 10.423672 4.078043 3.603243 5.246611 5.937809 6.116193 6.758229 7.585421 1.764476 0.000000 5.541321 9.086861 3.640893 5.616855 4.051045 3.362324 3.194899 4.934101 4.538977 5.029694 5.493361 2.207229 5.069290 3.097235 4.465216 6.119422 6.897027 1.108315 6.580204 7.724333 7.398280 3.276802 5.503161 4.625922 10.100037 3.995655 2.418015 4.165736 5.409453 5.102809 6.164333 7.512362 1.788445 1.776398 0.000000 9.009427 6.163600 5.787681 3.879050 8.201889 7.171067 4.694363 9.641438 3.462184 5.565653 4.221202 5.020209 2.198228 4.194815 2.742808 6.700050 4.318825 6.503968 1.098899 5.694679 6.744040 5.083452 2.616547 4.927757 7.625251 8.053170 7.303067 7.605536 10.432371 9.981959 7.696645 3.652913 7.071431 6.767566 7.092678 0.000000 7.897627 4.700522 4.988334 5.149969 7.307418 6.451730 4.203070 8.743477 2.819568 4.463613 3.080991 4.921988 2.167935 4.554246 3.335696 5.428032 2.929217 6.380667 1.105985 4.238673 5.324772 5.733115 3.836747 5.938175 6.140175 7.146235 6.835843 6.859159 9.522124 9.171851 6.456969 2.271224 6.681390 6.761533 7.106855 1.775614 0.000000 8.148502 4.745135 5.028458 5.082631 7.526205 6.382965 4.244708 8.874247 2.857061 4.515825 3.135907 4.981231 2.173859 4.572384 3.314189 5.483775 2.984594 6.497552 1.106474 4.290107 5.378979 5.735256 3.763145 5.905225 6.189994 7.592911 6.651087 6.587863 9.774268 9.095922 6.523671 2.320959 6.935411 7.032644 6.979201 1.778356 1.779234 0.000000 4.697239 2.781469 4.692860 10.257204 5.448978 5.170382 5.707674 6.045778 5.361742 3.408267 3.930811 7.090700 6.529674 8.015597 7.785354 2.165897 3.462217 7.840192 6.692312 2.191996 1.093651 9.426484 9.050692 10.395405 2.569404 5.953283 6.203136 4.723878 6.894030 6.219575 2.496583 4.338434 7.359681 8.751839 8.277654 7.774331 6.316328 6.373035 0.000000 7.824625 9.973654 5.279879 3.415770 6.346448 5.635501 4.155415 7.457512 4.951669 6.449169 6.324120 2.768878 4.710522 2.205154 3.471748 7.778737 7.603609 2.612694 6.058689 8.759093 8.840413 1.093513 3.849569 2.144408 11.213712 5.998891 4.908243 6.498488 7.867710 7.763966 8.117858 7.872823 3.649357 2.088876 2.743945 6.148628 6.690979 6.703302 9.857094 0.000000 9.607167 7.902256 6.280260 2.059993 8.547881 7.498797 4.945655 9.972325 4.159367 6.478453 5.345710 4.720592 2.771294 3.476937 2.200401 7.781863 5.832427 6.032094 2.688453 7.246589 8.107617 3.851694 1.094621 3.295791 9.360044 8.321112 7.355490 8.066976 10.689340 10.295442 8.662910 5.368122 6.824539 6.068559 6.518356 1.925255 3.478522 3.357491 9.184619 4.942088 0.000000 10.080953 11.018674 7.202317 2.102072 8.654036 7.829944 5.870873 9.853161 6.149254 8.130854 7.615654 4.684202 5.339684 3.462617 3.898929 9.528666 8.669340 5.004168 6.258753 9.992584 10.378127 2.171634 3.294722 1.095429 12.388053 8.281054 7.186251 8.625911 10.303250 10.153837 10.056654 8.632893 6.031438 4.460346 5.161569 5.905623 6.988023 6.950299 11.452866 2.483428 4.155434 0.000000 8.279354 2.047084 7.499164 11.393763 8.862657 8.381724 8.031000 9.643946 7.073103 6.080098 5.713681 9.406690 7.705495 9.893688 9.144028 5.367859 4.425603 10.519584 7.101381 3.333295 3.958166 11.319606 10.055201 11.947379 1.100124 9.204362 9.317112 8.022060 10.487741 9.833501 6.053542 4.458893 10.261029 11.328042 11.048646 7.959670 6.519874 6.564475 3.662950 12.018388 9.779124 13.042510 0.000000 7.029291 2.133887 6.536893 11.186509 7.698355 7.190437 7.285649 8.319676 6.563557 5.153326 5.130504 8.689483 7.435065 9.363954 8.820646 4.220446 4.099145 9.668966 7.142552 2.782367 2.869322 10.795206 9.889313 11.571053 1.108074 8.209968 8.129596 6.663084 9.211714 8.377495 4.752781 4.505042 9.354920 10.579097 10.072846 8.120923 6.746105 6.556958 2.362384 11.382330 9.778404 12.656795 1.804270 0.000000 6.790587 2.133559 6.530264 11.188532 7.520679 7.284545 7.268625 8.225733 6.549407 5.143887 5.116493 8.654204 7.421432 9.342789 8.811391 4.215150 4.086048 9.592686 7.124806 2.777882 2.870011 10.776839 9.891613 11.563309 1.108007 7.824852 8.306952 6.976452 8.986321 8.510442 4.734468 4.490198 9.176257 10.395705 10.167094 8.094632 6.488230 6.783276 2.365065 11.360818 9.791190 12.650821 1.804437 1.809057 0.000000 C21H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:19,18,25,21,16,22,24,17,23,6,8,13,12,20,5,14,11,15,10,9,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:45OONN2CCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s3;s1s5;s7;s3;s9s10;s7;s9;s12;s13s14;s10;s11;s12;s13;s2s17;s16s20;s14;s4s15;s4s22;s2;s5;s6;s6;s8;s8;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2860650 0.1596095 0.1035280 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= 18145 NPrTT= 93250 LenC2= 15438 LenP2D= 48293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.19D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 276 276 276 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1070.44478119110 -1070.52847165742 -0.083690466321 -1070.66886592759 -0.140394270169 -1070.15694192517 0.511924002412 -1070.67892270841 -0.521980783238 -1070.73646258463 -0.057539876218 -1070.73703633781 -0.000573753183 -1070.73710915065 -0.000072812841 -1070.73711263330 -0.000003482649 -1070.73720782074 -0.000095187436 -1070.73720778576 0.000000034983 -1070.73720842638 -0.000000640619 -1070.73720871168 -0.000000285308 -1070.73720877956 -0.000000067875 -1070.73720878308 -0.000000003517 -1070.73720878315 -0.000000000073 -1070.73720878319 -0.000000000038 -1070.73720878325 -0.000000000066 -1070.73720878 18 1.065532185826e+03 -6.644150647526e+03 2.431781186313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564398. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.30D+03 2.20D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.63D+02 2.38D+00. 135 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.77D+00 9.13D-02. 135 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.23D-03 2.40D-03. 97 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.42D-07 2.84D-05. 15 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 3.33D-11 6.30D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 7.31D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 654 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 430.013 -5.903 288.588 3.445 6.879 120.082 845.086 12.297 578.373 7.293 21.166 199.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5854.800S 2018-04-13T20:54:33.000+02:00 -18.79143 -18.78703 -14.04857 -13.98494 -9.97652 -9.96889 -9.96173 -9.95935 -9.95153 -9.94838 -9.93908 -9.92678 -9.92419 -9.92283 -9.92179 -9.92070 -9.91616 -9.91562 -9.91534 -9.90741 -9.90635 -9.90560 -9.90384 -9.90350 -9.89401 -0.98016 -0.96191 -0.90783 -0.85146 -0.78576 -0.77649 -0.73787 -0.72597 -0.69786 -0.68787 -0.67315 -0.66277 -0.65619 -0.62956 -0.62087 -0.60455 -0.58867 -0.56955 -0.56320 -0.54372 -0.52992 -0.51357 -0.49322 -0.48065 -0.46706 -0.46048 -0.44771 -0.44285 -0.43249 -0.42313 -0.41871 -0.40940 -0.40172 -0.39720 -0.39597 -0.38779 -0.38020 -0.37983 -0.37522 -0.37454 -0.36839 -0.36674 -0.35587 -0.35105 -0.34417 -0.34327 -0.33795 -0.33678 -0.32274 -0.31956 -0.30966 -0.29662 -0.29380 -0.28213 -0.27715 -0.26128 -0.25331 -0.24073 -0.23255 -0.20564 -0.19444 -0.19090 -0.16588 -0.08024 -0.05285 -0.02289 -0.01500 0.00155 0.01041 0.01532 0.04668 0.05194 0.06522 0.07218 0.08026 0.08404 0.09049 0.09912 0.10901 0.11144 0.11398 0.11666 0.12181 0.12308 0.12757 0.13256 0.13641 0.14696 0.15060 0.15379 0.15829 0.16248 0.16459 0.17009 0.17187 0.17468 0.18015 0.18708 0.19174 0.19610 0.20807 0.21387 0.22145 0.22389 0.22753 0.23210 0.23337 0.23996 0.24072 0.24299 0.25642 0.26290 0.26363 0.27518 0.27881 0.28286 0.28822 0.29293 0.29627 0.29693 0.29995 0.30026 0.30938 0.31447 0.32582 0.32760 0.33093 0.34093 0.34443 0.34916 0.35193 0.35659 0.35933 0.36316 0.36717 0.37022 0.37564 0.38135 0.38756 0.39131 0.39571 0.39955 0.40283 0.40696 0.41256 0.41761 0.42161 0.42477 0.43094 0.43392 0.44529 0.44822 0.45028 0.46096 0.46987 0.47912 0.48534 0.48962 0.50356 0.51205 0.53131 0.53494 0.54074 0.54680 0.55257 0.56123 0.57412 0.59194 0.60539 0.60914 0.62563 0.62711 0.63288 0.64447 0.66173 0.66785 0.67009 0.69851 0.70400 0.71669 0.72894 0.73815 0.76956 0.78960 0.79838 0.81058 0.82911 0.83935 0.84474 0.85391 0.86406 0.86993 0.88050 0.88763 0.91439 0.92890 0.94098 0.95127 0.96500 0.97408 0.98088 0.99143 1.00047 1.01639 1.03402 1.04653 1.05055 1.05784 1.07387 1.08137 1.09523 1.10477 1.11010 1.11300 1.12380 1.13051 1.13510 1.15879 1.16336 1.19234 1.19620 1.20338 1.21021 1.22398 1.25347 1.26041 1.27831 1.29936 1.31656 1.32544 1.33548 1.38626 1.39073 1.40482 1.42407 1.47991 1.50848 1.59161 1.62097 1.80603 22.28246 22.39411 22.44983 22.50760 22.51621 22.54420 22.57444 22.58565 22.58973 22.60871 22.62929 22.62993 22.64943 22.66332 22.69348 22.71731 22.73191 22.75605 22.79994 22.82145 22.85617 31.53939 31.56360 41.46497 41.56714 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.293078 -0.271132 -0.229861 0.007770 -0.016950 -0.487183 -0.010998 -0.362140 0.067558 0.171979 0.179437 0.178071 0.126402 0.356499 0.187370 -0.367433 -0.477545 -0.860743 -0.848943 0.296566 -0.377360 -0.332033 -0.550688 -0.392427 -0.538073 0.258209 0.260858 0.249283 0.229585 0.217934 0.283744 0.266010 0.241057 0.242665 0.234819 0.236896 0.243848 0.242182 0.242873 0.228299 0.249036 0.236881 0.243244 0.217918 0.219594 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C C C C C C C C C C C C C C C -0.293078 -0.271132 -0.229861 0.007770 0.241259 0.022958 -0.010998 0.085379 0.067558 0.171979 0.179437 0.178071 0.126402 0.356499 0.187370 -0.083689 -0.211535 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