Gaussian 09 GINC-KIMIK2019 CBGUSER 000274517 EM64L-G09RevD.01 9-Mar-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 226.16599999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,9,7,8,11,5,4,6,13,12,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,17.1/rA:37OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s1s6;s1s2s3;s3;s13;s13;s14;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2119.inp" -scrdir="/scratch/" chk=000274517.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 000274517 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 11 12 12 12 13 32 6 7 9 19 7 8 10 20 8 11 21 22 23 24 25 10 26 27 28 29 30 31 14 15 16 33 17 34 18 35 18 36 37 1.467 1.3847 1.2115 1.3994 1.4317 1.0246 1.564 1.555 1.5546 1.099 1.5555 1.5553 1.5558 1.095 1.5595 1.5266 1.1129 1.0952 1.0962 1.0989 1.0995 1.554 1.1002 1.0985 1.0983 1.0997 1.1041 1.1055 1.4103 1.4051 1.3954 1.0865 1.3955 1.0948 1.3987 1.09 1.3988 1.0905 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 12 13 6 6 6 7 7 9 7 7 7 8 8 10 4 4 4 8 8 11 4 4 4 5 5 22 5 5 5 6 6 24 4 4 4 10 10 26 5 5 5 9 9 28 1 1 1 6 6 30 1 1 2 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 13 32 32 7 9 19 9 19 19 8 10 20 10 20 20 8 11 21 11 21 21 5 22 23 22 23 23 6 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 2 3 3 14 15 15 16 33 33 17 34 34 18 35 35 18 36 36 17 37 37 116.8346 124.8255 117.5192 117.6451 102.1351 107.3978 113.8783 101.5214 115.9363 114.5096 101.5062 101.6848 116.0278 108.2369 113.9065 114.0673 102.9722 112.7933 110.27 112.1671 110.3517 108.2394 93.8184 114.0509 113.5683 114.0892 113.8595 107.2792 103.3959 112.0795 110.8232 111.4737 112.4882 106.6945 103.3289 110.8804 112.2925 111.5136 112.1887 106.7371 103.3426 112.0909 111.0762 112.0492 111.4643 106.9096 108.7361 109.3157 100.3947 113.6867 113.2482 110.5707 124.1546 106.6052 129.2374 117.0833 122.1902 120.7264 119.0698 121.0322 119.8981 119.0792 120.6456 120.2753 120.6347 119.4792 119.8861 120.7408 119.349 119.9102 119.7492 120.1185 120.1323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 D117 D118 12 12 12 11 11 13 13 32 32 12 12 32 32 7 7 7 9 9 9 19 19 19 6 6 6 9 9 9 19 19 19 6 6 6 7 7 7 19 19 19 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 8 8 8 20 20 20 4 4 4 11 11 11 21 21 21 4 4 4 8 8 8 21 21 21 4 4 4 26 26 26 27 27 27 3 3 15 15 3 3 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 1 1 1 1 1 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 12 12 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 30 31 2 3 1 2 1 2 14 15 14 15 8 11 21 8 11 21 8 11 21 5 22 23 5 22 23 5 22 23 10 26 27 10 26 27 10 26 27 4 22 23 4 22 23 4 22 23 6 24 25 6 24 25 6 24 25 9 28 29 9 28 29 9 28 29 5 24 25 5 24 25 5 24 25 1 30 31 1 30 31 1 30 31 5 28 29 5 28 29 5 28 29 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 37 -88.93 35.709 151.9935 -3.8972 176.6575 178.2515 -1.1558 -0.5536 -179.9609 -179.5049 0.6252 -0.7012 179.429 -33.8201 87.2971 -151.5644 72.5277 -166.3551 -45.2166 -159.5829 -38.4657 82.6728 55.0139 -63.5242 173.1394 -55.8382 -174.3763 62.2872 179.4161 60.878 -62.4584 -70.8562 169.5568 50.2481 35.9237 -83.6633 157.028 161.6213 42.0343 -77.2744 -56.1398 62.3668 -174.0247 55.4663 173.9729 -62.4186 179.8293 -61.6641 61.9444 36.9208 157.0997 -83.826 -69.6192 50.5596 169.6339 162.3759 -77.4452 41.6291 -34.9306 -155.7709 84.7022 71.4856 -49.3547 -168.8816 -160.6013 78.5584 -40.9684 -1.8844 -122.4759 117.7256 -123.4272 115.9812 -3.8172 115.8023 -4.7892 -124.5877 95.4464 -26.5734 -153.8782 -148.8233 89.157 -38.1479 -26.8401 -148.8598 83.8353 -0.5928 120.2758 -119.9586 118.5577 -120.5736 -0.808 -121.7674 -0.8988 118.8668 -179.8414 0.1511 0.0304 -179.9771 179.8436 -0.174 -0.0216 179.9608 -0.0181 179.992 179.9893 -0.0006 0.0004 179.9926 -179.9821 0.0101 -0.0027 -179.9902 179.9872 -0.0003 0.0117 179.9992 -179.9804 0.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9336 LenP2D= 30096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.35D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00274 0.00319 0.00645 0.01252 0.01446 0.01516 0.01688 0.01771 0.01814 0.02000 0.02052 0.02082 0.02106 0.02109 0.02119 0.02129 0.02131 0.02134 0.02499 0.02797 0.03190 0.03986 0.04080 0.04300 0.04437 0.04455 0.05007 0.05123 0.05233 0.05452 0.05570 0.05589 0.05752 0.05950 0.06150 0.06741 0.06758 0.06787 0.06874 0.07262 0.07279 0.07767 0.08889 0.09729 0.10201 0.11319 0.11538 0.13111 0.13768 0.15838 0.15999 0.16000 0.16002 0.16007 0.16029 0.16578 0.21458 0.21997 0.22006 0.22181 0.23043 0.23156 0.23662 0.24150 0.24636 0.25141 0.25315 0.25411 0.26836 0.27212 0.27329 0.29787 0.30921 0.32342 0.33096 0.33345 0.33515 0.33668 0.33720 0.33748 0.33827 0.33865 0.33931 0.33989 0.34142 0.34241 0.34460 0.34764 0.34842 0.35161 0.35175 0.35424 0.39411 0.41133 0.41781 0.43359 0.43855 0.44504 0.45516 0.45982 0.47573 0.48623 0.52783 0.83259 RFO step: Lambda=-8.73384801D-08. 1 2 3 0.00180129 0.00000183 0.00000000 0.00000112 0.00000007 0.00000007 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 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 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 D114 D115 D116 D117 D118 2.81570 2.66351 2.37454 2.61797 2.68691 1.93203 2.95634 2.94117 2.94419 2.08222 2.94151 2.94364 2.94717 2.08384 2.98418 2.89820 2.09137 2.08735 2.08763 2.08761 2.09459 2.97841 2.08865 2.08863 2.08888 2.08893 2.08860 2.08692 2.68576 2.68373 2.66336 2.07445 2.66765 2.06331 2.67314 2.07047 2.67160 2.07094 2.06934 2.03879 2.23449 1.99993 2.04866 1.78491 1.87987 1.98693 1.76895 2.02759 1.99124 1.76794 1.77500 2.03052 1.89287 1.98465 1.98879 1.79195 1.99541 1.92380 1.93047 1.93910 1.88308 1.64736 1.98507 1.96943 1.98232 1.97557 1.89684 1.80453 1.96276 1.92596 1.96079 1.93547 1.87510 1.80081 1.92990 1.95375 1.93840 1.96561 1.87615 1.79873 1.94952 1.93410 1.96521 1.94133 1.87584 1.92954 1.89258 1.83044 1.95331 1.93638 1.91723 2.18012 1.87336 2.22969 2.04691 2.14561 2.09067 2.09830 2.09171 2.09317 2.08070 2.08789 2.11459 2.10012 2.08475 2.09832 2.11677 2.07495 2.09146 2.07980 2.10056 2.10282 -1.94660 0.20083 2.24836 -0.00833 3.13856 3.11658 -0.01952 -0.00943 3.13765 3.14157 -0.00288 -0.01598 3.12275 -0.58311 1.50847 -2.65013 1.27244 -2.91917 -0.79459 -2.78445 -0.69287 1.43171 0.96100 -1.10134 3.01078 -0.97931 -3.04165 1.07047 3.13561 1.07327 -1.09779 -1.23828 2.97101 0.87961 0.62843 -1.44547 2.74632 2.82111 0.74721 -1.34419 -0.98025 1.08433 -3.02498 0.97064 3.03522 -1.07409 -3.14120 -1.07661 1.09726 0.64384 2.76300 -1.42683 -1.21561 0.90355 2.99690 2.83572 -1.32831 0.76504 -0.60295 -2.71692 1.47521 1.25162 -0.86235 -2.95341 -2.80206 1.36715 -0.72390 -0.03735 -2.15783 2.02672 -2.17344 1.98926 -0.10937 2.01888 -0.10161 -2.20024 1.27954 -0.83219 -2.98045 -2.99146 1.18000 -0.96826 -0.86724 -2.97897 1.15595 -0.01555 2.08772 -2.08868 2.05243 -2.12749 -0.02070 -2.12539 -0.02212 2.08466 3.13734 -0.00325 -0.00148 3.14112 -3.13706 0.00372 0.00160 -3.14081 0.00035 -3.14110 3.14093 -0.00052 -0.00061 3.14055 -3.14137 -0.00021 0.00064 -3.14096 -3.14109 0.00049 -0.00052 3.14109 3.14152 -0.00007 0.00010 0.00001 0.00006 -0.00003 0.00004 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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-0.00004 -0.00005 -0.00006 -0.00001 0.00007 -0.00002 -0.00004 -0.00003 -0.00003 -0.00006 0.00004 -0.00003 0.00000 0.00001 -0.00003 -0.00003 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00029 -0.00006 0.00010 -0.00003 -0.00002 -0.00005 0.00015 0.00001 -0.00010 -0.00001 -0.00012 -0.00004 0.00001 0.00007 0.00006 0.00000 -0.00001 -0.00007 -0.00006 0.00019 0.00006 -0.00010 0.00003 -0.00008 0.00004 -0.00006 0.00004 0.00003 0.00008 0.00015 -0.00017 0.00000 -0.00007 0.00001 -0.00002 0.00006 -0.00001 -0.00003 0.00000 0.00000 0.00006 0.00003 0.00001 -0.00008 -0.00002 -0.00001 -0.00042 -0.00006 0.00024 0.00031 0.00005 -0.00012 -0.00007 0.00012 -0.00004 0.00009 -0.00014 0.00005 -0.00006 0.00002 0.00004 0.00000 -0.00009 0.00009 0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00134 -0.00127 -0.00131 -0.00073 -0.00070 -0.00021 -0.00017 -0.00055 -0.00051 -0.00053 -0.00070 -0.00018 -0.00034 0.00013 0.00032 0.00009 0.00012 0.00031 0.00008 0.00018 0.00037 0.00014 -0.00002 0.00005 0.00004 0.00003 0.00010 0.00010 0.00009 0.00017 0.00016 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00005 -0.00015 -0.00014 -0.00017 -0.00005 -0.00015 -0.00013 -0.00003 -0.00013 -0.00011 -0.00005 -0.00015 -0.00012 0.00014 0.00027 0.00026 0.00021 0.00034 0.00033 0.00011 0.00024 0.00023 0.00001 0.00005 0.00003 -0.00012 -0.00008 -0.00010 0.00002 0.00006 0.00004 -0.00018 -0.00041 -0.00037 -0.00019 -0.00042 -0.00038 -0.00023 -0.00046 -0.00042 -0.00080 -0.00063 -0.00074 -0.00073 -0.00056 -0.00066 -0.00060 -0.00044 -0.00054 0.00003 0.00006 -0.00001 0.00008 0.00011 0.00004 0.00005 0.00009 0.00001 -0.00015 -0.00011 0.00002 0.00005 0.00016 0.00024 -0.00001 0.00007 -0.00002 0.00002 -0.00006 -0.00002 0.00001 -0.00002 -0.00007 -0.00010 0.00002 -0.00002 -0.00002 -0.00007 -0.00001 0.00003 0.00002 0.00006 2.81598 2.66354 2.37467 2.61784 2.68701 1.93203 2.95640 2.94120 2.94413 2.08222 2.94161 2.94362 2.94705 2.08381 2.98409 2.89806 2.09136 2.08731 2.08758 2.08755 2.09458 2.97848 2.08863 2.08858 2.08886 2.08890 2.08854 2.08695 2.68573 2.68373 2.66338 2.07442 2.66762 2.06334 2.67311 2.07046 2.67159 2.07092 2.06933 2.03908 2.23443 2.00003 2.04863 1.78489 1.87983 1.98708 1.76896 2.02749 1.99122 1.76782 1.77497 2.03053 1.89294 1.98471 1.98879 1.79194 1.99534 1.92374 1.93066 1.93916 1.88298 1.64738 1.98499 1.96947 1.98226 1.97561 1.89687 1.80461 1.96290 1.92578 1.96079 1.93540 1.87510 1.80078 1.92996 1.95374 1.93838 1.96560 1.87614 1.79879 1.94956 1.93411 1.96513 1.94131 1.87583 1.92911 1.89252 1.83068 1.95362 1.93643 1.91711 2.18004 1.87348 2.22965 2.04700 2.14547 2.09072 2.09824 2.09173 2.09321 2.08070 2.08780 2.11469 2.10014 2.08475 2.09829 2.11674 2.07498 2.09146 2.07982 2.10054 2.10282 -1.94793 0.19956 2.24705 -0.00906 3.13786 3.11637 -0.01969 -0.00998 3.13714 3.14104 -0.00358 -0.01616 3.12240 -0.58298 1.50879 -2.65004 1.27256 -2.91886 -0.79450 -2.78427 -0.69250 1.43186 0.96097 -1.10129 3.01082 -0.97929 -3.04155 1.07056 3.13570 1.07344 -1.09763 -1.23828 2.97102 0.87959 0.62840 -1.44548 2.74627 2.82095 0.74707 -1.34436 -0.98030 1.08418 -3.02510 0.97061 3.03509 -1.07420 -3.14125 -1.07676 1.09714 0.64398 2.76327 -1.42657 -1.21540 0.90389 2.99724 2.83582 -1.32807 0.76527 -0.60293 -2.71687 1.47524 1.25150 -0.86243 -2.95351 -2.80204 1.36721 -0.72386 -0.03753 -2.15824 2.02635 -2.17363 1.98885 -0.10975 2.01865 -0.10207 -2.20066 1.27873 -0.83283 -2.98119 -2.99219 1.17944 -0.96892 -0.86785 -2.97941 1.15542 -0.01553 2.08778 -2.08869 2.05250 -2.12737 -0.02067 -2.12534 -0.02203 2.08468 3.13719 -0.00335 -0.00147 3.14117 -3.13690 0.00395 0.00159 -3.14074 0.00033 -3.14108 3.14087 -0.00053 -0.00060 3.14053 -3.14144 -0.00031 0.00066 -3.14098 -3.14112 0.00042 -0.00053 3.14112 3.14153 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000014 0.008202 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.228849e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 11 12 12 12 13 32 6 7 9 19 7 8 10 20 8 11 21 22 23 24 25 10 26 27 28 29 30 31 14 15 16 33 17 34 18 35 18 36 37 1.49 1.4095 1.2566 1.3854 1.4219 1.0224 1.5644 1.5564 1.558 1.1019 1.5566 1.5577 1.5596 1.1027 1.5792 1.5337 1.1067 1.1046 1.1047 1.1047 1.1084 1.5761 1.1053 1.1053 1.1054 1.1054 1.1052 1.1043 1.4212 1.4202 1.4094 1.0978 1.4117 1.0919 1.4146 1.0956 1.4137 1.0959 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 12 13 6 6 6 7 7 9 7 7 7 8 8 10 4 4 4 8 8 11 4 4 4 5 5 22 5 5 5 6 6 24 4 4 4 10 10 26 5 5 5 9 9 28 1 1 1 6 6 30 1 1 2 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 13 32 32 7 9 19 9 19 19 8 10 20 10 20 20 8 11 21 11 21 21 5 22 23 22 23 23 6 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 2 3 3 14 15 15 16 33 33 17 34 34 18 35 35 18 36 36 17 37 37 116.8138 128.0269 114.5877 117.3798 102.2676 107.7089 113.8425 101.3536 116.1721 114.0894 101.2956 101.7002 116.3401 108.4537 113.7122 113.9493 102.6712 114.3287 110.2256 110.6077 111.1024 107.8926 94.3866 113.7362 112.8399 113.5786 113.1917 108.6808 103.3919 112.4577 110.3491 112.3449 110.8943 107.435 103.1786 110.5748 111.9414 111.0623 112.6209 107.4953 103.0595 111.6995 110.8157 112.5981 111.23 107.4779 110.5542 108.4371 104.8765 111.9165 110.9463 109.849 124.9116 107.3358 127.7519 117.2793 122.9341 119.7864 120.2239 119.8463 119.9298 119.2156 119.6271 121.1573 120.3279 119.4471 120.2249 121.2822 118.886 119.8318 119.1639 120.3535 120.4826 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 D116 D117 12 12 12 11 11 13 13 32 32 12 12 32 32 7 7 7 9 9 9 19 19 19 6 6 6 9 9 9 19 19 19 6 6 6 7 7 7 19 19 19 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 8 8 8 20 20 20 4 4 4 11 11 11 21 21 21 4 4 4 8 8 8 21 21 21 4 4 4 26 26 26 27 27 27 3 3 15 15 3 3 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 1 1 1 1 1 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 11 12 12 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 30 31 2 3 1 2 1 2 14 15 14 15 8 11 21 8 11 21 8 11 21 5 22 23 5 22 23 5 22 23 10 26 27 10 26 27 10 26 27 4 22 23 4 22 23 4 22 23 6 24 25 6 24 25 6 24 25 9 28 29 9 28 29 9 28 29 5 24 25 5 24 25 5 24 25 1 30 31 1 30 31 1 30 31 5 28 29 5 28 29 5 28 29 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 -111.5319 11.5066 128.8217 -0.477 179.8262 178.5668 -1.1187 -0.5402 179.7743 179.9989 -0.1653 -0.9156 178.9202 -33.4097 86.4292 -151.8413 72.9052 -167.2559 -45.5264 -159.5373 -39.6985 82.0311 55.0611 -63.1023 172.5048 -56.1105 -174.2738 61.3333 179.6574 61.494 -62.8989 -70.9481 170.2263 50.3982 36.0065 -82.8191 157.3528 161.6375 42.8119 -77.0162 -56.1641 62.1278 -173.3184 55.6134 173.9054 -61.5408 -179.9774 -61.6855 62.8684 36.8893 158.3081 -81.7516 -69.6492 51.7697 171.71 162.4746 -76.1066 43.8337 -34.5462 -155.668 84.5234 71.7126 -49.4092 -169.2178 -160.5461 78.3321 -41.4765 -2.1397 -123.6345 116.1225 -124.5287 113.9765 -6.2665 115.673 -5.8217 -126.0647 73.312 -47.6812 -170.7673 -171.398 67.6088 -55.4773 -49.6894 -170.6826 66.2312 -0.8911 119.6175 -119.6726 117.5954 -121.896 -1.1861 -121.7761 -1.2675 119.4424 179.7562 -0.186 -0.085 179.9728 -179.7401 0.2129 0.0917 -179.9552 0.0201 -179.9716 179.9622 -0.0295 -0.0349 179.9402 -179.9872 -0.0121 0.037 -179.9636 -179.9714 0.0281 -0.0295 179.971 179.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 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5.862103 7.092116 3.759019 2.035485 2.098571 2.568187 3.392115 3.974060 4.540974 4.786895 4.174690 7.844689 4.356581 5.978835 6.739624 6.552982 6.284347 6.289348 5.612601 7.472991 7.976677 4.230570 4.190848 0.000000 4.586716 4.928391 2.637709 6.912180 9.032807 6.792123 8.140565 8.333767 7.769117 9.144937 6.072058 4.020907 2.185841 1.097753 3.452265 2.176080 3.912978 3.443158 6.061500 10.053492 6.549995 8.061255 8.654890 8.831525 8.603455 7.991403 7.450387 9.546814 9.949109 6.440344 6.489583 2.329184 0.000000 4.168536 2.240746 2.743854 5.570397 7.392970 5.913234 6.045165 7.139878 6.896158 7.994366 4.992867 2.759990 2.177648 3.445432 1.091858 3.928068 2.186292 3.455193 4.651700 8.161803 6.405409 5.556205 6.322606 8.066527 7.111806 6.973089 7.227315 8.787814 8.571355 4.547342 5.738429 3.753283 4.351345 0.000000 6.795797 6.463392 4.595946 8.883240 11.068945 8.994713 9.980034 10.530909 9.758128 11.193222 8.231323 5.905313 3.443219 2.169133 3.931852 1.095645 3.436129 2.182160 7.902839 12.059055 8.872395 9.828552 10.327584 11.132413 10.757153 9.790851 9.544352 11.712609 11.885616 8.392134 8.725061 4.657892 2.495746 5.023665 0.000000 6.523506 4.746741 4.655902 7.889559 9.783772 8.356159 8.365700 9.620330 9.083698 10.281063 7.475495 5.131980 3.431474 3.911107 2.165271 3.433857 1.095892 2.177405 6.885411 10.541519 8.770715 7.911619 8.475736 10.542260 9.612756 8.983882 9.375779 11.109069 10.765474 7.049923 8.186489 5.508099 5.008859 2.506092 4.345409 0.000000 7.564781 6.410604 5.354530 9.299315 11.401650 9.649794 10.089503 11.084692 10.328167 11.694062 8.808480 6.338626 3.934153 3.442697 3.453289 2.183041 2.183683 1.095049 8.250613 12.283347 9.803949 9.783769 10.268692 11.873057 11.194866 10.228935 10.376989 12.401340 12.253694 8.651067 9.430577 5.862452 4.348239 4.359823 2.519474 2.514409 0.000000 1.2062848 0.1547079 0.1525697 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= 209 209 209 209 209 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9231 LenP2D= 29755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.96D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -786.779887094425 -786.759008625837 0.020878468588 -787.053673900441 -0.294665274604 -787.065378532824 -0.011704632383 -787.165907747531 -0.100529214707 -787.169079440333 -0.003171692802 -787.169659075782 -0.000579635449 -787.169733205750 -0.000074129968 -787.169736061608 -0.000002855858 -787.169896186416 -0.000160124807 -787.169896399014 -0.000000212598 -787.169896498965 -0.000000099951 -787.169896601546 -0.000000102581 -787.169896612968 -0.000000011421 -787.169896613702 -0.000000000734 -787.169896613766 -0.000000000064 -787.169896613788 -0.000000000022 -787.169896614 17 7.838409057428e+02 -4.397351083727e+03 1.544667985195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13396727e-01 -1.97388353e-01 7.09204092e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006252674 0.000127023 0.013563798 0.004843251 0.013261234 -0.063987669 -0.004828465 0.000358178 -0.012858847 -0.001389367 -0.003232009 -0.002863663 0.000524086 0.000718277 -0.000141128 0.000703737 -0.000877808 -0.003396071 -0.000140030 -0.004692380 0.004466939 0.007017578 -0.003221357 -0.002754269 -0.005078912 0.000327302 -0.003152700 0.005881243 0.001153735 0.000240158 0.000379967 0.002315166 0.011945276 -0.019542496 -0.016206231 0.062984988 0.016047782 0.003539422 0.014759566 0.001365170 0.000548366 -0.000456821 0.009461472 0.005260849 -0.010063955 -0.008159455 -0.004239705 0.006959385 -0.002782260 0.000283307 -0.007964660 -0.009606637 -0.002743100 -0.005981703 -0.000223824 -0.000255542 0.000613998 0.004853661 0.001767783 0.000124196 -0.000334800 0.004836581 -0.001470003 -0.001301213 0.006531848 0.003042879 0.001571920 -0.003520680 -0.004839693 0.002540005 -0.002341513 0.002654671 -0.000811486 0.005396474 0.000064873 -0.000203035 -0.000378972 -0.003508220 -0.003029160 -0.002182101 0.003127304 0.002297138 -0.001157716 0.004251959 0.002368641 -0.000093225 -0.003122331 0.002239413 0.000047742 -0.001013884 0.006186089 0.000838707 -0.003734853 0.003034255 0.001818710 -0.003699329 0.002055559 -0.000318317 0.006737181 -0.001577161 -0.001097192 0.002877987 -0.002984784 -0.001516590 0.002258154 -0.000230759 0.000486555 -0.003470213 -0.004894451 -0.001542818 -0.002193300 0.063987669 0.010047508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -787.180341296207 -787.180398970345 -0.000057674137 -787.180399019150 -0.000000048805 -787.180399131927 -0.000000112777 -787.180399204871 -0.000000072944 -787.180399212604 -0.000000007733 -787.180399212890 -0.000000000286 -787.180399212926 -0.000000000036 -787.180399212944 -0.000000000018 -787.180399213 9 7.831836396810e+02 -4.359594186327e+03 1.526134995615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798727 -18.752001 -14.047048 -10.050479 -9.958268 -9.947605 -9.910817 -9.909535 -9.905911 -9.902496 -9.901707 -9.899965 -9.896977 -9.893904 -9.892530 -9.886594 -9.886112 -9.883367 -1.008010 -0.928328 -0.873278 -0.789677 -0.771523 -0.702163 -0.678502 -0.675363 -0.652061 -0.629306 -0.612007 -0.574875 -0.558787 -0.529642 -0.517333 -0.499348 -0.485021 -0.477629 -0.466607 -0.448813 -0.440209 -0.424107 -0.413113 -0.404958 -0.397527 -0.392794 -0.385930 -0.378384 -0.370377 -0.353252 -0.345316 -0.332578 -0.320699 -0.318558 -0.311072 -0.304760 -0.299510 -0.294739 -0.285214 -0.283549 -0.277179 -0.275125 -0.263996 -0.258406 -0.240947 -0.232035 -0.226885 -0.195774 -0.043590 -0.038325 0.006789 0.049173 0.065193 0.078659 0.096540 0.099055 0.103887 0.104433 0.105134 0.119412 0.119586 0.123859 0.131807 0.134969 0.138269 0.142603 0.143436 0.157394 0.161066 0.164572 0.165922 0.174136 0.181311 0.188183 0.196185 0.198156 0.210385 0.218070 0.221086 0.224797 0.231728 0.239961 0.247173 0.261206 0.266590 0.271026 0.280377 0.286019 0.289069 0.294578 0.298777 0.300166 0.305751 0.313527 0.315730 0.329749 0.331353 0.333010 0.335521 0.356884 0.359509 0.368089 0.374779 0.385959 0.390941 0.394874 0.397625 0.402825 0.415915 0.417143 0.427197 0.431765 0.435341 0.437482 0.446476 0.453617 0.459960 0.466780 0.473812 0.474784 0.483643 0.491888 0.496993 0.513675 0.524688 0.547985 0.549511 0.564984 0.588517 0.592707 0.612050 0.617973 0.623413 0.643454 0.648559 0.663403 0.694378 0.706017 0.743352 0.757519 0.794284 0.824624 0.825259 0.849546 0.869601 0.895996 0.899150 0.911101 0.915816 0.938396 0.950238 0.960803 0.982202 1.005362 1.013293 1.016087 1.023784 1.044671 1.063214 1.096847 1.101394 1.107930 1.126423 1.131184 1.141432 1.167292 1.193857 1.200056 1.222441 1.230331 1.247868 1.266822 1.296668 1.331673 1.365626 1.385642 1.443787 1.475515 1.483802 1.499843 1.710310 1.766933 22.286298 22.385520 22.464104 22.543830 22.551422 22.557215 22.604160 22.628006 22.631828 22.652803 22.672803 22.678526 22.681715 22.694391 22.769638 31.493319 41.528198 41.543474 29.116211 29.117318 22.044473 15.959032 15.957348 15.957934 15.954934 15.956265 15.955944 15.956233 15.958083 15.954633 15.959051 15.958245 15.957692 15.958490 15.958014 15.957048 2.407064 2.772692 2.040412 1.273557 1.550101 1.551373 1.605440 1.633144 1.445526 1.484014 1.559311 1.585353 1.505246 1.436761 1.599214 1.478042 1.339442 1.327731 1.464699 0.963809 1.332048 1.141502 1.201351 1.532886 1.437023 1.422907 1.479751 1.336787 1.531759 1.274736 1.077658 1.180973 1.477480 1.396521 1.499204 1.379346 1.269230 1.358436 1.304094 1.467100 1.397291 1.394104 1.418131 1.508390 1.966600 2.440689 1.143423 1.562520 1.790314 1.374567 2.167781 2.160051 1.466403 1.157461 1.259493 1.328771 1.260342 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13236 0.85936 0.94473 0.89852 1.01086 1.23929 1.17376 0.22302 0.45355 0.37895 1.13251 0.85919 0.97260 0.85641 1.26103 1.07354 1.05105 0.42974 0.35838 0.27985 1.15908 0.83119 0.82033 0.73773 0.98650 1.11544 1.03609 0.15290 0.36980 0.25113 1.17438 0.81407 0.72502 0.59391 0.90825 0.85162 0.84044 0.20634 0.02569 0.03120 1.17439 0.81413 0.72665 0.56880 0.88263 0.86868 0.84343 0.12639 0.07169 0.04435 1.17436 0.81410 0.72634 0.55891 0.84489 0.87480 0.89015 -0.00698 0.05781 0.07495 1.17433 0.81418 0.72328 0.63898 0.85257 0.90110 0.89501 0.11364 0.23233 0.16854 1.17433 0.81420 0.72259 0.65525 0.85997 0.90284 0.88304 0.13122 0.21597 0.14864 1.17433 0.81421 0.72331 0.63834 0.83826 0.88333 0.92164 0.08705 0.14658 0.26183 1.17434 0.81424 0.72390 0.63204 0.87291 0.84863 0.92054 0.14477 0.08650 0.23381 1.17444 0.81403 0.74582 0.67481 0.71675 0.88134 0.97927 0.04818 0.14553 0.22670 1.17450 0.81431 0.79999 0.14519 0.82746 0.81390 0.82877 0.11151 0.14093 0.09020 1.17441 0.81413 0.76724 0.29928 0.81395 0.85543 0.89778 -0.06807 0.06810 -0.10229 1.17434 0.81413 0.74732 0.54484 0.90110 0.83243 0.89422 0.11797 0.21234 0.20493 1.17434 0.81411 0.75102 0.54937 0.92699 0.83112 0.86945 0.10032 0.21906 0.12057 1.17442 0.81417 0.75705 0.51295 0.90323 0.81619 0.88268 0.07149 0.20219 0.06143 1.17443 0.81412 0.75636 0.53065 0.89568 0.80843 0.89629 -0.00905 0.17668 0.16691 1.17440 0.81420 0.75346 0.52697 0.91678 0.81507 0.87699 0.15130 0.16238 0.06637 0.51824 0.23274 0.51873 0.25015 0.51746 0.25760 0.51555 0.25341 0.51486 0.26161 0.51570 0.27917 0.51520 0.26657 0.51613 0.25624 0.51605 0.27837 0.51599 0.28346 0.51634 0.25765 0.50846 0.24344 0.51571 0.25490 0.49017 0.18130 0.51553 0.26257 0.50697 0.19374 0.51608 0.25791 0.51577 0.25821 0.51569 0.25577 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.314401 -0.274288 -0.460190 -0.170917 -0.121135 -0.009319 -0.513951 -0.508048 -0.488889 -0.451685 -0.406871 0.253243 0.480055 -0.443632 -0.356354 -0.195785 -0.210508 -0.257907 0.249023 0.231124 0.224938 0.231046 0.223531 0.205137 0.218233 0.227628 0.205575 0.200547 0.226011 0.248104 0.229396 0.328532 0.221899 0.299290 0.226016 0.226017 0.228536 0.00000 3.06703126e-01 -4.63469401e-01 6.75250418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7796 -1.1780 1.7163 2.2229 -95.3297 -108.5040 -102.8296 5.3743 -0.0109 -1.9008 6.8915 -6.2829 -0.6085 5.3743 -0.0109 -1.9008 -91.0033 8.4423 -3.3978 -10.0981 -17.0691 -9.9759 -28.4734 -1.8910 7.2287 18.2138 -8115.4761 -675.8830 -704.4340 42.3432 33.5229 -118.3342 -22.4754 -54.3555 -39.4238 -1540.3059 -1448.3657 -220.0186 -69.3238 -38.9196 -50.7944 0 -787.1803992 3.609E-9 2.531E-5 5.1236268,-4.6712005,-0.4524264,3.9956625,-0.0080811,-1.4132328 C01 [X(C15H19N1O2)] 0.3067031 -0.4634694 0.6752504 @ -0.000062487 -0.000007510 -0.000037540 -0.000006530 0.000025724 -0.000055373 0.000072980 0.000037900 -0.000001074 -0.000021426 -0.000026453 0.000021775 0.000061172 -0.000001602 0.000020905 -0.000009775 0.000040863 0.000042874 -0.000013568 -0.000004772 -0.000020708 -0.000004176 -0.000028826 -0.000000966 -0.000023586 -0.000008603 0.000016125 0.000004305 0.000046444 -0.000002731 0.000120826 0.000017354 -0.000020286 -0.000054685 -0.000078445 0.000071431 -0.000061873 -0.000021897 -0.000021613 0.000017903 -0.000006542 0.000014729 -0.000005002 0.000002046 -0.000005018 -0.000009560 0.000005042 -0.000027546 0.000010719 0.000002265 -0.000015196 0.000000002 -0.000005956 0.000003740 0.000007505 -0.000002301 -0.000016430 -0.000001056 -0.000007009 0.000005207 -0.000010275 0.000006366 -0.000000202 0.000005308 -0.000016448 0.000008130 0.000002367 0.000004279 0.000016967 -0.000016470 0.000013532 -0.000003677 0.000001128 -0.000002555 -0.000007437 0.000003814 -0.000001947 0.000015635 -0.000001309 0.000008684 -0.000002079 -0.000006158 -0.000000412 0.000003966 0.000000093 0.000000478 0.000018777 -0.000011493 0.000001335 0.000027877 0.000008711 0.000017006 0.000002315 -0.000012976 -0.000004155 -0.000009248 -0.000005513 0.000008149 -0.000014228 0.000015396 -0.000003190 -0.000004360 -0.000002205 0.000003546 -0.000011213 0.000001787 -0.000007040 -0.000005414 0.000006105 -0.000005354 -0.000008114 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,15,10,9,7,8,11,5,4,6,13,12,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,17.1/rA:37OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s1s6;s1s2s3;s3;s13;s13;s14;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000274517 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,9,7,8,11,5,4,6,13,12,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,17.1/rA:37OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s1s6;s1s2s3;s3;s13;s13;s14;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20973.inp" -scrdir="/scratch/" chk=000274517-Freq.chk nprocshared=4 mem=3GB #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 000274517 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000380 0.000075 0.086708 0.028479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.946100e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.0951721426 218 508 218 66 66 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 37 37 37 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 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,15,10,9,7,8,11,5,4,6,13,12,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,17.1/rA:37OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s1s6;s1s2s3;s3;s13;s13;s14;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364897 0.000000 2.251560 2.372708 0.000000 3.183283 3.701899 4.659513 0.000000 4.800945 5.335522 6.662094 2.283840 0.000000 2.485328 3.801277 4.521524 1.564429 2.461637 0.000000 4.192865 4.142029 5.703515 1.556402 1.556578 2.429925 0.000000 3.877497 4.941537 5.999452 2.454591 1.557707 1.579161 2.408161 0.000000 4.419209 5.184195 5.818205 1.557998 2.455047 2.521428 2.409249 2.986497 0.000000 5.328215 6.089421 7.033141 2.455840 1.559577 2.968217 2.416570 2.529170 1.576107 0.000000 1.490006 2.816711 3.640932 2.603161 3.601689 1.533662 3.222839 2.559439 3.915539 4.422910 0.000000 1.409471 1.256550 1.385372 3.649658 5.476287 3.474023 4.497150 4.841423 5.005947 6.045194 2.470105 0.000000 3.642356 3.033301 1.421854 5.750315 7.819156 5.829025 6.701844 7.293930 6.883507 8.169807 4.957606 2.523457 0.000000 4.633332 4.429105 2.427750 6.831104 8.967012 6.858702 7.924658 8.380515 7.805743 9.175209 6.062425 3.756189 1.421241 0.000000 4.406547 2.958062 2.496840 6.100968 8.075343 6.383799 6.784397 7.734120 7.329229 8.547801 5.479588 3.049060 1.420171 2.458082 0.000000 5.972626 5.430565 3.728212 8.015438 10.174428 8.165839 9.034399 9.676767 8.978885 10.378381 7.361792 4.967396 2.454167 1.409392 2.836235 0.000000 5.796554 4.320193 3.766952 7.405818 9.403019 7.772470 8.059029 9.125802 8.569461 9.831304 6.891142 4.456090 2.442690 2.815225 1.411659 2.439007 0.000000 6.471718 5.396234 4.259581 8.276940 10.379495 8.576275 9.103245 10.018879 9.330706 10.684702 7.728602 5.259548 2.839108 2.449651 2.462529 1.414565 1.413749 0.000000 2.878794 3.031517 3.861149 1.101866 3.335879 2.248364 2.269210 3.442510 2.245629 3.449634 2.789205 2.979985 4.817370 5.898568 5.126417 7.022522 6.390007 7.244363 0.000000 5.734118 6.107956 7.619570 3.337476 1.102719 3.455371 2.272028 2.241421 3.446185 2.245991 4.426529 6.373113 8.753871 9.949671 8.919123 11.137111 10.233267 11.274759 4.342852 0.000000 2.626635 4.431076 4.587830 2.206662 3.191563 1.106706 3.371110 2.230918 2.642463 3.253272 2.149386 3.811311 5.944201 6.787834 6.710870 8.142935 8.077621 8.722896 2.743664 4.200774 0.000000 4.025390 3.608240 5.495483 2.241985 2.240209 2.721334 1.104576 2.686739 3.428551 3.433584 2.972266 4.178569 6.445366 7.757413 6.397367 8.833270 7.674161 8.806198 2.689085 2.690916 3.801726 0.000000 5.059867 4.684514 6.297807 2.231056 2.235563 3.439625 1.104727 3.423557 2.670332 2.685481 4.243769 5.165547 7.144903 8.363671 7.087848 9.374288 8.263498 9.338687 2.684030 2.692094 4.284826 1.795047 0.000000 4.481115 5.875388 6.661511 3.253887 2.227455 2.245132 3.389354 1.104714 3.380792 2.734807 3.277666 5.614753 8.014437 8.998846 8.584666 10.340290 9.983746 10.793809 4.257514 2.727332 2.399900 3.776468 4.319877 0.000000 4.023511 4.877276 6.163584 3.188293 2.203592 2.229536 2.829925 1.108408 3.993967 3.499906 2.549375 4.914176 7.433946 8.588881 7.781119 9.864772 9.174377 10.135434 4.043375 2.506281 3.004651 2.671907 3.864299 1.784020 0.000000 5.099826 5.520002 6.164662 2.204384 3.198853 3.492661 2.842481 3.997283 1.105268 2.226619 4.754385 5.446887 7.060727 7.954170 7.394635 9.018983 8.531690 9.288600 2.509388 4.061430 3.648295 3.874285 2.670506 4.448998 4.945445 0.000000 4.386390 5.564984 5.757593 2.221668 3.243602 2.703935 3.384308 3.364318 1.105253 2.246276 4.096894 5.136459 6.874326 7.636939 7.516198 8.855852 8.751154 9.367566 2.731187 4.250052 2.350246 4.319897 3.759884 3.487495 4.431613 1.782608 0.000000 5.718485 6.819260 7.550006 3.228604 2.220130 3.312489 3.383396 2.705846 2.246093 1.105388 4.808532 6.624488 8.768033 9.691865 9.278557 10.951576 10.589520 11.370080 4.237206 2.736497 3.310655 4.314253 3.773690 2.443389 3.712685 2.994733 2.426089 0.000000 6.279964 6.783249 7.850492 3.216645 2.208956 3.992711 2.869563 3.497269 2.228863 1.105412 5.391602 6.862483 8.897090 9.920116 9.165966 11.058312 10.391439 11.282353 4.086460 2.506595 4.328990 3.899350 2.713595 3.722369 4.355370 2.373701 2.983834 1.782636 0.000000 2.117386 2.315828 3.847718 2.797678 3.624411 2.199784 2.950742 2.888178 4.284277 4.690779 1.105238 2.494844 4.987518 6.244743 5.221621 7.439345 6.608214 7.604975 2.893678 4.302247 3.085225 2.350852 3.895717 3.814947 2.612211 4.993303 4.707802 5.253305 5.528601 0.000000 2.069932 3.629240 4.223865 3.552216 4.114489 2.186932 4.056910 2.773482 4.705555 5.004287 1.104349 3.195282 5.567567 6.579510 6.174110 7.905658 7.572210 8.349009 3.859821 4.809889 2.538366 3.753907 5.132859 3.229982 2.515137 5.643539 4.770944 5.197525 6.025436 1.808316 0.000000 2.269191 3.217998 1.022385 4.864040 6.843935 4.531629 6.072626 6.042235 5.862103 7.092116 3.759018 2.035486 2.098571 2.568187 3.392115 3.974060 4.540974 4.786896 4.174689 7.844689 4.356581 5.978834 6.739623 6.552982 6.284347 6.289347 5.612601 7.472991 7.976676 4.230570 4.190847 0.000000 4.586716 4.928392 2.637710 6.912181 9.032807 6.792124 8.140565 8.333767 7.769118 9.144938 6.072058 4.020908 2.185842 1.097753 3.452266 2.176080 3.912978 3.443158 6.061501 10.053492 6.549996 8.061255 8.654890 8.831526 8.603456 7.991404 7.450388 9.546814 9.949110 6.440344 6.489583 2.329185 0.000000 4.168536 2.240746 2.743855 5.570397 7.392969 5.913234 6.045165 7.139878 6.896158 7.994366 4.992866 2.759990 2.177647 3.445433 1.091858 3.928067 2.186292 3.455193 4.651700 8.161803 6.405409 5.556205 6.322606 8.066527 7.111806 6.973089 7.227315 8.787813 8.571355 4.547342 5.738429 3.753282 4.351345 0.000000 6.795797 6.463392 4.595946 8.883241 11.068945 8.994713 9.980034 10.530910 9.758128 11.193223 8.231323 5.905314 3.443219 2.169133 3.931853 1.095646 3.436129 2.182159 7.902839 12.059056 8.872395 9.828552 10.327583 11.132413 10.757153 9.790851 9.544352 11.712608 11.885616 8.392134 8.725061 4.657893 2.495746 5.023665 0.000000 6.523507 4.746741 4.655902 7.889560 9.783772 8.356160 8.365700 9.620330 9.083698 10.281064 7.475496 5.131980 3.431474 3.911107 2.165271 3.433857 1.095893 2.177406 6.885411 10.541519 8.770715 7.911619 8.475736 10.542261 9.612757 8.983882 9.375780 11.109069 10.765475 7.049923 8.186489 5.508099 5.008859 2.506093 4.345408 0.000000 7.564781 6.410604 5.354530 9.299315 11.401649 9.649794 10.089502 11.084692 10.328167 11.694062 8.808480 6.338626 3.934153 3.442698 3.453289 2.183041 2.183683 1.095049 8.250612 12.283347 9.803949 9.783768 10.268692 11.873057 11.194866 10.228935 10.376989 12.401340 12.253694 8.651067 9.430577 5.862452 4.348239 4.359823 2.519474 2.514408 0.000000 C15H19NO2 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 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,15,10,9,7,8,11,5,4,6,13,12,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,17.1/rA:37OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s1s6;s1s2s3;s3;s13;s13;s14;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2062849 0.1547079 0.1525697 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= 10731 NPrTT= 54391 LenC2= 9231 LenP2D= 29755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.96D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 207 207 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -786.796699096607 -786.717489131616 0.079209964992 -787.031901153259 -0.314412021643 -787.055681722936 -0.023780569677 -787.171356300480 -0.115674577544 -787.179071853187 -0.007715552707 -787.180078973033 -0.001007119846 -787.180190989837 -0.000112016804 -787.180196133593 -0.000005143756 -787.180339500997 -0.000143367405 -787.180339496308 0.000000004690 -787.180339810301 -0.000000313993 -787.180339905847 -0.000000095546 -787.180339951671 -0.000000045824 -787.180339953662 -0.000000001991 -787.180339953710 -0.000000000048 -787.180339953725 -0.000000000015 -787.180339954 17 7.831838508820e+02 -4.359594423545e+03 1.526135060567e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186808. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 3.42D+02 1.29D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 6.84D+01 1.99D+00. 111 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 3.47D-01 8.12D-02. 111 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 8.24D-05 7.63D-04. 64 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 2.03D-08 1.89D-05. 5 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 2.15D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 8.17D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 515 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.837 19.899 136.780 -13.500 17.825 139.811 360.335 43.755 248.719 -33.546 66.363 268.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2334.100S 2018-03-10T00:02:48.000+01:00 -18.79872 -18.75200 -14.04706 -10.05048 -9.95827 -9.94761 -9.91081 -9.90953 -9.90591 -9.90249 -9.90170 -9.89996 -9.89697 -9.89391 -9.89253 -9.88659 -9.88611 -9.88336 -1.00801 -0.92833 -0.87328 -0.78967 -0.77152 -0.70216 -0.67850 -0.67536 -0.65206 -0.62931 -0.61201 -0.57488 -0.55879 -0.52964 -0.51733 -0.49935 -0.48502 -0.47763 -0.46660 -0.44880 -0.44021 -0.42411 -0.41311 -0.40496 -0.39753 -0.39279 -0.38593 -0.37839 -0.37038 -0.35325 -0.34532 -0.33258 -0.32070 -0.31856 -0.31107 -0.30476 -0.29951 -0.29474 -0.28521 -0.28355 -0.27718 -0.27513 -0.26400 -0.25841 -0.24095 -0.23203 -0.22689 -0.19578 -0.04359 -0.03832 0.00679 0.04918 0.06519 0.07866 0.09654 0.09906 0.10388 0.10443 0.10513 0.11941 0.11958 0.12386 0.13181 0.13497 0.13827 0.14260 0.14343 0.15740 0.16107 0.16457 0.16590 0.17413 0.18131 0.18818 0.19619 0.19816 0.21039 0.21806 0.22107 0.22481 0.23174 0.23996 0.24716 0.26121 0.26660 0.27103 0.28038 0.28601 0.28908 0.29459 0.29877 0.30017 0.30573 0.31351 0.31573 0.32975 0.33134 0.33300 0.33549 0.35689 0.35953 0.36807 0.37479 0.38595 0.39094 0.39490 0.39761 0.40285 0.41594 0.41717 0.42720 0.43177 0.43534 0.43747 0.44648 0.45361 0.45995 0.46678 0.47379 0.47478 0.48364 0.49189 0.49700 0.51367 0.52468 0.54796 0.54951 0.56499 0.58852 0.59270 0.61204 0.61799 0.62339 0.64345 0.64852 0.66341 0.69437 0.70601 0.74334 0.75753 0.79428 0.82462 0.82527 0.84954 0.86960 0.89599 0.89913 0.91110 0.91582 0.93840 0.95023 0.96080 0.98220 1.00536 1.01330 1.01606 1.02379 1.04468 1.06321 1.09684 1.10138 1.10793 1.12643 1.13119 1.14142 1.16729 1.19386 1.20006 1.22244 1.23032 1.24787 1.26681 1.29665 1.33166 1.36564 1.38565 1.44376 1.47552 1.48379 1.49979 1.71030 1.76693 22.28630 22.38552 22.46411 22.54383 22.55142 22.55722 22.60416 22.62801 22.63183 22.65281 22.67281 22.67853 22.68172 22.69439 22.76964 31.49331 41.52820 41.54348 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.314434 -0.274284 -0.460264 -0.170652 -0.120984 -0.009485 -0.514129 -0.508097 -0.489066 -0.451707 -0.406769 0.253258 0.480201 -0.443635 -0.356452 -0.195830 -0.210485 -0.257893 0.248972 0.231103 0.224945 0.231063 0.223553 0.205144 0.218238 0.227679 0.205598 0.200567 0.226012 0.248114 0.229392 0.328564 0.221898 0.299314 0.226035 0.226001 0.228517 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 O O N C C C C C C C C C C C C C C C -0.314434 -0.274284 -0.131701 0.078321 0.110119 0.215460 -0.059513 -0.084715 -0.055789 -0.025129 0.070738 0.253258 0.480201 -0.221736 -0.057138 0.030205 0.015516 -0.029376 0.00000 3.01920124e-01 4.74031978e-01 6.70103429e-01 2.40836821e+02 1.98989266e+01 1.36779837e+02 -1.35002930e+01 1.78250220e+01 1.39811273e+02 -20.9845 -7.4737 -3.1195 -0.0011 -0.0010 -0.0004 15.3947 18.4826 34.8945 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1974 17.0765 34.8255 66.3611 81.1983 99.1898 143.7368 180.1239 217.3079 248.5573 263.0825 299.8199 343.1958 371.7465 408.4639 412.8322 437.8502 478.7488 509.5159 570.9464 605.4223 617.4637 639.2606 676.8257 694.0967 698.0079 728.8459 760.7550 766.1283 790.9794 808.2093 824.4001 841.0584 858.6531 873.1955 890.4865 908.9148 913.3058 926.7026 935.3670 951.8093 961.7891 971.4933 976.5693 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