Gaussian 09 GINC-KIMIK2024 CBGUSER 000213071 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.21429999999975 0 1 AuxInfo=1/0/N:12,8,17,25,15,16,23,24,13,14,21,22,10,9,11,20,19,18,7,6,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:47OOO1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s11;s11;s13;s14;s15s16;s1s3s5;s2s4s6;s5;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;s5;s6;s6;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19193.inp" -scrdir="/scratch/" chk=000213071.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 000213071 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 9 18 10 19 18 19 18 20 40 19 41 42 8 9 10 11 12 26 27 28 29 30 31 13 14 32 33 34 15 35 16 36 17 37 17 38 39 21 22 23 43 24 44 25 45 25 46 47 1.4626 1.388 1.4587 1.3855 1.2109 1.2132 1.3981 1.432 1.0257 1.3904 1.0119 1.0109 1.5532 1.5505 1.5466 1.5252 1.5236 1.1097 1.1085 1.1026 1.1099 1.1062 1.1065 1.4036 1.4053 1.0962 1.0964 1.1021 1.3982 1.0894 1.3966 1.0893 1.397 1.0891 1.3982 1.089 1.0877 1.4102 1.4049 1.3953 1.0867 1.3956 1.0946 1.3988 1.09 1.3987 1.0904 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 18 18 20 19 19 41 8 8 8 9 9 10 7 7 7 12 12 26 1 1 1 7 7 28 2 2 2 7 7 30 7 7 13 8 8 8 32 32 33 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 3 2 2 4 5 5 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 5 5 5 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 19 20 40 40 41 42 42 9 10 11 10 11 11 12 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 13 14 14 32 33 34 33 34 34 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 3 5 5 4 6 6 21 22 22 23 43 43 24 44 44 25 45 45 25 46 46 24 47 47 116.5101 117.0873 124.7615 117.4743 117.7282 119.5421 118.1741 116.1968 106.8086 111.3844 109.2067 107.321 111.5889 110.4778 113.9016 109.0088 108.9871 109.1518 109.2533 106.2581 106.9459 104.3091 110.0689 113.2976 111.5038 110.3891 108.6252 109.9809 102.2124 112.8491 111.6019 111.0192 121.3877 119.8806 118.6953 112.1635 110.8893 111.7798 107.3197 107.7803 106.6327 120.5523 120.799 118.6446 120.6556 120.1886 119.1541 120.3618 119.6558 119.9821 120.2661 119.7697 119.9641 119.4624 120.2896 120.2477 124.053 106.2639 129.6806 124.4641 108.2648 127.252 117.0672 122.1753 120.7571 119.0542 121.0339 119.9119 119.0626 120.6556 120.2818 120.6314 119.4823 119.8863 120.7354 119.3551 119.9095 119.7593 120.1054 120.1354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 9 9 19 19 19 10 10 20 20 40 40 18 18 40 40 41 41 42 42 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 7 7 7 26 26 26 27 27 27 7 7 14 14 7 7 13 13 11 11 35 35 11 11 36 36 13 13 37 37 14 14 38 38 5 5 22 22 5 5 21 21 20 20 43 43 20 20 44 44 21 21 45 45 22 22 46 46 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 18 18 10 10 10 19 19 18 18 18 18 20 20 20 20 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 28 29 3 5 7 30 31 4 6 1 3 1 3 21 22 21 22 2 4 2 4 12 26 27 12 26 27 12 26 27 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 13 14 13 14 13 14 32 33 34 32 33 34 32 33 34 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 39 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 47 130.8894 -108.8181 9.6047 4.9753 -175.5536 -106.516 17.4397 135.421 -8.6012 169.9097 -177.4375 1.9932 0.3264 179.7571 178.7763 -1.4662 1.0176 -179.2248 10.9979 -170.5445 162.5416 -19.0008 176.8399 54.6846 -60.8899 59.9487 -62.2065 -177.781 -62.3457 175.499 59.9245 172.0896 57.7266 -67.5385 -68.3593 177.2777 52.0126 52.8066 -61.5564 173.1785 63.683 -58.5464 175.6171 -52.896 -175.1254 59.0382 -174.7587 63.0119 -62.8245 97.7224 -80.0562 -144.4265 37.7949 -25.115 157.1064 54.9672 174.9364 -66.2203 177.0436 -62.9871 55.8562 -67.1565 52.8127 171.6561 -178.7194 0.5343 -0.9151 178.3386 178.7052 -1.7732 0.8669 -179.6114 0.3877 -179.8144 -178.8819 0.9161 -0.289 179.76 -179.8156 0.2335 0.2055 -179.9858 -179.5917 0.2169 -0.2544 179.9369 179.6965 -0.1122 179.7141 -0.2686 -0.0471 179.9702 -179.7264 0.2878 0.0224 -179.9634 0.0392 -179.9781 -179.9779 0.0048 0.0107 -179.9791 179.9966 0.0068 -0.0069 179.9784 -179.9896 -0.0043 -0.0185 179.9962 179.9712 -0.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15798 LenP2D= 48693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.12D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00167 0.00205 0.00298 0.00459 0.00584 0.00746 0.01132 0.01337 0.01454 0.01574 0.01624 0.01783 0.01813 0.01934 0.02007 0.02021 0.02054 0.02086 0.02096 0.02103 0.02107 0.02110 0.02118 0.02119 0.02121 0.02123 0.02127 0.02129 0.02134 0.02166 0.02280 0.03600 0.04773 0.04820 0.05226 0.05300 0.05457 0.05526 0.05623 0.05649 0.05862 0.05875 0.06251 0.07593 0.08847 0.11271 0.11471 0.12381 0.13547 0.13885 0.14719 0.15621 0.15749 0.15832 0.15980 0.15992 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16022 0.16031 0.16179 0.16197 0.16624 0.21577 0.21944 0.22000 0.22001 0.22007 0.22396 0.22499 0.23276 0.23539 0.23902 0.24725 0.24867 0.25092 0.25334 0.25861 0.26483 0.27521 0.28164 0.29185 0.29737 0.30570 0.30983 0.32689 0.32722 0.32816 0.33024 0.33107 0.33406 0.33620 0.33880 0.34189 0.34293 0.34682 0.34767 0.34821 0.34921 0.34930 0.34978 0.35102 0.35157 0.35210 0.35417 0.37038 0.39450 0.41006 0.41525 0.41679 0.41880 0.43228 0.43618 0.44583 0.45197 0.45303 0.45677 0.45697 0.45870 0.45973 0.45997 0.46203 0.46560 0.47150 0.47739 0.48717 0.52504 0.80559 0.98945 RFO step: Lambda=-9.03993702D-09. 1 2 0.00118217 0.00000062 0.00000033 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 2.80120 2.66521 2.80075 2.66588 2.37307 2.37448 2.61743 2.68703 1.93253 2.60080 1.92270 1.91950 2.96710 2.93003 2.92929 2.92326 2.91747 2.09339 2.09382 2.08763 2.08432 2.08445 2.08309 2.68075 2.68555 2.08757 2.08871 2.08648 2.67284 2.06769 2.66519 2.07245 2.66698 2.07129 2.67279 2.07100 2.07042 2.68540 2.68382 2.66328 2.07418 2.66759 2.06337 2.67312 2.07043 2.67167 2.07094 2.06931 2.02716 2.03984 2.23318 2.00023 2.04971 2.10064 2.07215 2.10998 1.85649 1.92779 1.92417 1.89142 1.92974 1.93259 2.00975 1.88799 1.88833 1.91084 1.90448 1.85631 1.89840 1.88153 1.89957 1.94342 1.93376 1.90592 1.91278 1.89143 1.84244 1.95715 1.92900 1.92710 2.14596 2.08385 2.05316 1.94347 1.91838 1.94945 1.88139 1.89486 1.87368 2.11486 2.10600 2.06232 2.11970 2.09285 2.07063 2.10194 2.08654 2.09470 2.09807 2.08939 2.09573 2.07862 2.10260 2.10196 2.17670 1.87152 2.23496 2.18247 1.89888 2.20183 2.04704 2.14523 2.09091 2.09804 2.09211 2.09304 2.08077 2.08714 2.11527 2.10026 2.08481 2.09811 2.11646 2.07522 2.09151 2.07993 2.10054 2.10272 2.64684 -1.52688 0.53835 -0.04634 3.09362 -2.11225 0.02859 2.09325 0.03554 -3.10706 3.13455 -0.00875 -0.01983 3.12006 3.13325 -0.00761 0.00475 -3.13611 0.02769 -3.11492 3.13848 -0.00413 -3.12577 1.01389 -0.99026 1.10848 -1.03504 -3.03920 -1.03301 3.10665 1.10249 -3.13664 1.07559 -1.04931 -1.06368 -3.13463 1.02365 1.05741 -1.01355 -3.13845 1.07582 -1.02547 3.09930 -0.95146 -3.05276 1.07201 -3.07079 1.11109 -1.04732 2.05665 -1.06187 -2.17861 0.98605 -0.08203 3.08264 0.98267 3.06631 -1.13907 3.11395 -1.08560 0.99221 -1.14414 0.93950 3.01731 -3.12302 0.01415 -0.00412 3.13305 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0.00000 -0.00004 0.00002 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00111 0.00110 0.00110 0.00025 0.00026 -0.00006 -0.00006 -0.00002 0.00024 0.00026 0.00022 0.00024 0.00007 0.00009 0.00003 0.00006 0.00019 0.00022 0.00002 0.00004 0.00033 0.00035 0.00013 0.00008 0.00014 0.00019 0.00014 0.00020 0.00012 0.00007 0.00013 -0.00010 -0.00017 -0.00010 -0.00017 -0.00023 -0.00016 -0.00013 -0.00019 -0.00012 -0.00018 -0.00018 -0.00023 -0.00012 -0.00013 -0.00017 -0.00012 -0.00012 -0.00017 -0.00019 -0.00030 -0.00020 -0.00031 -0.00021 -0.00032 0.00036 0.00037 0.00031 0.00036 0.00036 0.00030 0.00038 0.00038 0.00032 -0.00003 -0.00003 0.00007 0.00007 0.00004 0.00003 -0.00007 -0.00008 -0.00003 -0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00005 0.00003 0.00002 0.00000 -0.00005 -0.00011 -0.00002 -0.00007 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00007 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 2.80123 2.66517 2.80078 2.66591 2.37308 2.37448 2.61746 2.68701 1.93253 2.60083 1.92271 1.91952 2.96715 2.92997 2.92930 2.92328 2.91743 2.09339 2.09383 2.08763 2.08433 2.08445 2.08309 2.68077 2.68556 2.08757 2.08872 2.08649 2.67284 2.06770 2.66521 2.07245 2.66699 2.07130 2.67280 2.07101 2.07043 2.68541 2.68382 2.66330 2.07419 2.66760 2.06337 2.67313 2.07044 2.67168 2.07094 2.06932 2.02714 2.03978 2.23316 2.00023 2.04973 2.10067 2.07215 2.10995 1.85648 1.92776 1.92420 1.89139 1.92972 1.93264 2.00978 1.88793 1.88829 1.91089 1.90448 1.85630 1.89836 1.88162 1.89960 1.94339 1.93378 1.90587 1.91282 1.89142 1.84240 1.95713 1.92897 1.92717 2.14601 2.08380 2.05316 1.94347 1.91834 1.94947 1.88141 1.89489 1.87364 2.11486 2.10600 2.06232 2.11971 2.09284 2.07063 2.10194 2.08656 2.09468 2.09807 2.08939 2.09573 2.07862 2.10259 2.10197 2.17671 1.87155 2.23492 2.18248 1.89888 2.20182 2.04706 2.14522 2.09090 2.09805 2.09211 2.09303 2.08077 2.08715 2.11526 2.10026 2.08481 2.09812 2.11647 2.07521 2.09151 2.07992 2.10054 2.10272 2.64795 -1.52579 0.53945 -0.04609 3.09388 -2.11231 0.02853 2.09324 0.03578 -3.10680 3.13477 -0.00851 -0.01976 3.12015 3.13328 -0.00755 0.00494 -3.13589 0.02771 -3.11488 3.13881 -0.00378 -3.12564 1.01397 -0.99013 1.10867 -1.03490 -3.03900 -1.03289 3.10671 1.10262 -3.13674 1.07543 -1.04941 -1.06384 -3.13486 1.02349 1.05728 -1.01374 -3.13857 1.07565 -1.02566 3.09907 -0.95158 -3.05289 1.07184 -3.07091 1.11097 -1.04749 2.05646 -1.06217 -2.17881 0.98574 -0.08224 3.08232 0.98303 3.06667 -1.13876 3.11431 -1.08524 0.99252 -1.14376 0.93988 3.01763 -3.12306 0.01412 -0.00405 3.13313 3.12434 -0.01572 0.00450 -3.13556 0.00121 3.13976 -3.13608 0.00248 -0.00209 3.14114 3.13799 -0.00197 0.00133 3.14042 -3.13721 0.00187 -0.00090 -3.13998 3.13906 -0.00003 -3.14101 -0.00061 -0.00016 3.14024 3.14123 0.00207 0.00042 -3.13874 -0.00022 3.14109 -3.14062 0.00068 -0.00031 -3.14102 3.13881 -0.00190 0.00033 3.14138 -3.14098 0.00008 -0.00006 -3.14111 3.14063 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.006167 0.001182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.852464e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 9 18 10 19 18 19 18 20 40 19 41 42 8 9 10 11 12 26 27 28 29 30 31 13 14 32 33 34 15 35 16 36 17 37 17 38 39 21 22 23 43 24 44 25 45 25 46 47 1.4823 1.4104 1.4821 1.4107 1.2558 1.2565 1.3851 1.4219 1.0227 1.3763 1.0175 1.0158 1.5701 1.5505 1.5501 1.5469 1.5439 1.1078 1.108 1.1047 1.103 1.103 1.1023 1.4186 1.4211 1.1047 1.1053 1.1041 1.4144 1.0942 1.4104 1.0967 1.4113 1.0961 1.4144 1.0959 1.0956 1.4211 1.4202 1.4093 1.0976 1.4116 1.0919 1.4146 1.0956 1.4138 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 18 18 20 19 19 41 8 8 8 9 9 10 7 7 7 12 12 26 1 1 1 7 7 28 2 2 2 7 7 30 7 7 13 8 8 8 32 32 33 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 3 2 2 4 5 5 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 5 5 5 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 19 20 40 40 41 42 42 9 10 11 10 11 11 12 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 13 14 14 32 33 34 33 34 34 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 3 5 5 4 6 6 21 22 22 23 43 43 24 44 44 25 45 45 25 46 46 24 47 47 116.1476 116.8744 127.9518 114.6047 117.4397 120.3577 118.7254 120.893 106.3692 110.4544 110.2467 108.3702 110.5657 110.729 115.1503 108.1737 108.1931 109.4829 109.1184 106.3587 108.7705 107.8036 108.8376 111.3499 110.7965 109.2009 109.5942 108.3708 105.5641 112.1364 110.5238 110.4147 122.9542 119.3957 117.6375 111.3525 109.9152 111.695 107.7955 108.5676 107.354 121.1725 120.665 118.162 121.4501 119.9115 118.6383 120.4325 119.55 120.0172 120.2107 119.713 120.0762 119.0962 120.47 120.4337 124.7158 107.2305 128.0537 125.0464 108.7979 126.1556 117.2868 122.9128 119.8004 120.2089 119.8689 119.9221 119.2193 119.5845 121.196 120.3359 119.4511 120.213 121.2643 118.9011 119.8346 119.1712 120.352 120.4768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 9 9 19 19 19 10 10 20 20 40 40 18 18 40 40 41 41 42 42 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 7 7 7 26 26 26 27 27 27 7 7 14 14 7 7 13 13 11 11 35 35 11 11 36 36 13 13 37 37 14 14 38 38 5 5 22 22 5 5 21 21 20 20 43 43 20 20 44 44 21 21 45 45 22 22 46 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 9 18 18 10 10 10 19 19 18 18 18 18 20 20 20 20 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 28 29 3 5 7 30 31 4 6 1 3 1 3 21 22 21 22 2 4 2 4 12 26 27 12 26 27 12 26 27 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 13 14 13 14 13 14 32 33 34 32 33 34 32 33 34 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 39 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 151.6529 -87.4838 30.845 -2.6552 177.2512 -121.0227 1.6382 119.9346 2.0365 -178.0213 179.5965 -0.5012 -1.1361 178.7662 179.5218 -0.4363 0.2724 -179.6858 1.5867 -178.4719 179.8218 -0.2368 -179.0932 58.0918 -56.738 63.5114 -59.3036 -174.1334 -59.1872 177.9978 63.168 -179.716 61.6268 -60.121 -60.9441 -179.6013 58.6509 60.5852 -58.072 -179.8198 61.6402 -58.7554 177.5766 -54.5147 -174.9103 61.4217 -175.9435 63.661 -60.0071 117.8376 -60.8406 -124.8253 56.4965 -4.6997 176.6221 56.3029 175.6864 -65.2637 178.4163 -62.2002 56.8496 -65.5543 53.8291 172.879 -178.9361 0.8107 -0.2361 179.5108 179.0094 -0.9021 0.2614 -179.6502 0.0711 179.8966 -179.6819 0.1436 -0.1208 179.9734 179.7919 -0.114 0.077 179.9313 -179.7477 0.1066 -0.0526 -179.907 179.8529 -0.0015 -179.9696 -0.0369 -0.0101 179.9226 179.9825 0.1247 0.0253 -179.8324 -0.0123 179.9709 -179.9449 0.0383 -0.0188 -179.9681 179.8366 -0.1127 0.019 179.9881 -179.9641 0.005 -0.0034 -179.9724 179.9455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 320.21429999999975 AuxInfo=1/0/N:12,8,17,25,15,16,23,24,13,14,21,22,10,9,11,20,19,18,7,6,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:47OOO1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s11;s11;s13;s14;s15s16;s1s3s5;s2s4s6;s5;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;s5;s6;s6;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.417021 0.000000 2.296734 3.576302 0.000000 5.493904 2.300833 5.866097 0.000000 2.228949 4.725485 2.362788 6.913112 0.000000 5.403242 2.249505 4.867929 2.333855 6.569638 0.000000 2.421800 2.441471 3.987228 3.719350 4.489849 4.357428 0.000000 3.764818 2.979932 4.998036 3.504925 5.910733 4.193600 1.553165 0.000000 1.462575 2.784650 2.737794 4.667340 3.596313 4.537927 1.550499 2.491816 0.000000 2.924735 1.458658 3.979798 2.757771 4.443186 3.603271 1.546630 2.560500 2.494800 0.000000 2.830405 3.790541 4.926050 4.803870 4.737570 5.806123 1.525204 2.509421 2.543727 2.523653 0.000000 4.993467 3.658126 6.321162 3.215183 7.050513 4.631915 2.578971 1.523562 3.889735 3.079296 3.048463 0.000000 3.841912 4.308748 5.886346 4.888770 5.382277 6.332032 2.554632 3.422925 3.783467 2.866357 1.403567 3.382765 0.000000 3.092636 4.929664 5.301797 6.088852 4.956670 6.879118 2.537044 3.241260 2.933156 3.806506 1.405265 3.944347 2.416373 0.000000 4.783399 5.695633 6.965332 6.206130 6.110833 7.728474 3.839310 4.612248 4.911353 4.246058 2.433151 4.455812 1.398229 2.789276 0.000000 4.206076 6.177603 6.479084 7.187851 5.740347 8.181286 3.827210 4.478330 4.290922 4.928773 2.434476 4.894562 2.791510 1.396613 2.414159 0.000000 4.939451 6.504778 7.228494 7.244095 6.275049 8.558427 4.342724 5.051027 5.121970 5.111255 2.817850 5.116425 2.425165 2.423621 1.397030 1.398203 0.000000 1.388005 3.690334 1.210866 5.959008 1.398104 5.425973 3.546226 4.814261 2.424447 3.630784 4.160428 6.072754 5.046457 4.470179 6.001233 5.525968 6.213394 0.000000 4.765173 1.385530 4.800319 1.213162 6.093009 1.390356 3.372270 3.347646 3.947548 2.426500 4.694744 3.595307 5.053010 5.894410 6.439073 7.116994 7.355525 5.047222 0.000000 3.615039 5.713840 2.997926 7.904487 1.431987 7.331646 5.843375 7.235792 4.899240 5.629053 6.152957 8.378601 6.721947 6.375522 7.411984 7.100081 7.589001 2.507645 7.018594 0.000000 4.624130 6.851951 4.385703 8.948255 2.424222 8.574630 6.822104 8.292439 6.019352 6.585162 6.880045 9.345794 7.266540 7.024621 7.742223 7.516634 7.862409 3.744527 8.156638 1.410156 0.000000 4.320140 5.886073 2.882030 8.092402 2.483353 7.129101 6.437065 7.687649 5.357183 6.140831 7.019220 8.896373 7.687840 7.310066 8.522887 8.184252 8.754159 2.977697 7.082344 1.404923 2.447178 0.000000 5.932531 7.942347 5.350617 10.024555 3.705213 9.493214 8.131849 9.580723 7.282497 7.807220 8.256966 10.645322 8.621321 8.414829 9.093328 8.898723 9.227377 4.920148 9.192668 2.417967 1.395323 2.806281 0.000000 5.701108 7.135463 4.221224 9.277545 3.743089 8.226519 7.815201 9.068242 6.751506 7.440501 8.371899 10.257537 8.975328 8.651730 9.759279 9.463039 9.989724 4.371087 8.265483 2.413800 2.804026 1.395607 2.419753 0.000000 6.389660 8.072685 5.291627 10.179206 4.224031 9.345010 8.572737 9.931933 7.602899 8.187992 8.923959 11.062722 9.395639 9.145594 10.020020 9.786646 10.207384 5.178626 9.247677 2.793014 2.427458 2.428833 1.398818 1.398671 0.000000 4.052235 2.645756 4.758181 3.177954 6.086086 3.347013 2.183246 1.109714 2.662153 2.812286 3.468022 2.159181 4.388506 4.193901 5.648598 5.497871 6.121535 4.848179 2.798639 7.306090 8.479884 7.555666 9.694336 8.906453 9.890265 0.000000 4.002285 3.954743 5.350428 4.584831 6.226803 5.095598 2.182081 1.108522 2.714397 3.511268 2.737717 2.159601 3.831687 2.963427 4.808654 4.149857 4.946103 5.135573 4.390120 7.582762 8.622149 8.066926 9.932007 9.459423 10.311933 1.774565 0.000000 2.037672 3.799204 3.305984 5.520273 4.114419 5.342390 2.229847 2.749735 1.102642 3.490135 2.856575 4.210252 4.238001 2.727089 5.186639 4.047727 5.116540 3.014090 4.845230 5.404827 6.484936 5.872774 7.749476 7.250532 8.087649 2.987637 2.506748 0.000000 2.117820 2.352730 2.274874 4.366957 3.835959 3.730636 2.213062 2.809803 1.109925 2.686153 3.511286 4.212956 4.649414 4.023400 5.875033 5.393041 6.190780 2.478394 3.435795 4.948357 6.212638 5.115778 7.363922 6.475941 7.483370 2.517942 3.178144 1.816732 0.000000 3.944560 2.110444 5.067178 2.309434 5.399034 3.861799 2.223578 2.838372 3.489928 1.106161 2.838576 2.763829 2.709738 4.231971 4.045881 5.188652 5.119867 4.698161 2.498854 6.559221 7.416401 7.111939 8.627759 8.370499 9.058929 3.193341 3.860003 4.393555 3.712975 0.000000 2.581073 2.008702 3.613176 3.584798 3.623806 4.214045 2.208282 3.531154 2.741845 1.106506 2.818739 4.115794 3.017190 4.000911 4.259771 5.004230 5.115133 3.079754 3.160837 4.743101 5.604140 5.357257 6.813258 6.613905 7.257133 3.803758 4.363798 3.785537 2.989649 1.823726 0.000000 5.151201 4.320502 6.789207 3.959551 7.171205 5.576789 2.824578 2.186990 4.252780 3.403499 2.704000 1.096174 2.738107 3.527198 3.589120 4.220915 4.253912 6.353582 4.422756 8.542950 9.381537 9.215992 10.720522 10.577628 11.268554 3.090377 2.569628 4.512352 4.803994 2.971306 4.288205 0.000000 5.888345 4.467554 7.099797 3.752196 8.002745 5.026417 3.526207 2.171304 4.662664 4.099030 4.001927 1.096400 4.378418 4.695785 5.327091 5.589592 5.872777 6.950703 4.188227 9.327417 10.339775 9.780616 11.634296 11.146005 12.006568 2.522818 2.459091 4.823251 4.890684 3.788326 5.164218 1.766148 0.000000 5.269143 3.252313 6.389452 2.264088 7.147597 4.053286 2.907640 2.186730 4.265438 2.816287 3.542635 1.102065 3.619569 4.673345 4.785168 5.623083 5.676670 6.201226 2.908786 8.397214 9.362960 8.856047 10.611888 10.172601 10.983829 2.493204 3.089127 4.813424 4.424179 2.224400 3.861417 1.775936 1.763054 0.000000 4.254903 3.922056 6.035397 4.175151 5.656217 5.843351 2.779979 3.578311 4.145109 2.515815 2.173140 3.288142 1.089377 3.413223 2.145263 3.880485 3.401546 5.297611 4.491571 6.913973 7.483818 7.795618 8.783750 9.047966 9.495269 4.402070 4.245605 4.799949 4.819272 2.006626 2.701241 2.768465 4.323254 3.183527 0.000000 2.941625 5.051256 4.948094 6.398452 4.885769 6.851074 2.739706 3.259787 2.617451 4.178259 2.168169 4.267741 3.409087 1.089338 3.878516 2.149302 3.404197 4.246595 6.045535 6.274469 7.034445 7.090572 8.393866 8.440207 9.023278 4.044002 2.734733 2.029288 3.656740 4.782219 4.417564 4.071025 4.890702 5.078517 4.324430 0.000000 5.683378 6.307909 7.790627 6.574442 6.824145 8.289423 4.709150 5.445488 5.863697 4.857608 3.416158 5.069219 2.155946 3.878352 1.089095 3.402990 2.158355 6.818838 6.945205 8.047603 8.267051 9.185546 9.570758 10.365832 10.545485 6.454669 5.736347 6.221680 6.772288 4.465998 4.814338 4.150804 5.916310 5.240940 2.459386 4.967604 0.000000 4.800227 7.070959 7.002276 8.165875 6.223170 9.031672 4.691936 5.243258 4.919686 5.896481 3.418038 5.746710 3.880465 2.155608 3.402566 1.088968 2.159113 6.059762 8.039403 7.528408 7.885780 8.618056 9.237500 9.862933 10.145988 6.219137 4.731954 4.467348 6.015125 6.226351 5.956045 5.102816 6.334730 6.559824 4.969421 2.467994 4.304980 0.000000 5.912444 7.572429 8.202446 8.251029 7.080268 9.631004 5.430372 6.098196 6.173000 6.163966 3.905512 6.079430 3.411574 3.409869 2.160439 2.161051 1.087666 7.145140 8.410077 8.331837 8.462264 9.560634 9.792189 10.745196 10.856313 7.180059 5.939231 6.113872 7.252745 6.121158 6.118308 5.150009 6.774341 6.639367 4.296664 4.300646 2.489877 2.490000 0.000000 2.299176 5.060143 3.222663 7.114999 1.025655 7.087424 4.426775 5.917399 3.759444 4.477344 4.338722 6.952371 4.849022 4.461713 5.392786 5.048550 5.486481 2.080815 6.432680 2.114068 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5.025047 2.476703 7.009363 7.790813 7.746478 9.105089 9.066029 9.688063 3.133374 3.853570 4.376244 3.752868 0.000000 2.555161 2.070856 4.243641 3.554616 4.001945 4.192906 2.194565 3.527226 2.767571 1.102323 2.799374 4.163900 2.827162 4.134678 4.151196 5.132858 5.147971 3.497472 3.143197 5.247594 5.985032 6.070653 7.296220 7.363831 7.912538 3.774579 4.350615 3.785532 3.107920 1.811098 0.000000 5.268905 4.424524 7.026446 4.309527 7.467524 5.886074 2.878496 2.201319 4.272617 3.514940 2.752853 1.104694 3.220248 3.204295 3.983568 3.970854 4.318216 6.575836 4.696043 8.875218 9.717720 9.608014 11.105613 11.009813 11.704142 3.107922 2.567964 4.456714 4.786110 3.096943 4.370372 0.000000 5.966043 4.500959 7.230846 4.153380 8.188831 5.376049 3.569515 2.183505 4.680621 4.155420 4.070499 1.105295 4.813619 4.432688 5.720266 5.401922 5.986141 7.084596 4.467613 9.538117 10.557151 10.043265 11.895723 11.445106 12.310267 2.530135 2.470822 4.815556 4.829322 3.842112 5.206404 1.785598 0.000000 5.346288 3.342664 6.775789 2.626094 7.444699 4.337090 2.951781 2.205187 4.326419 2.889062 3.561409 1.104119 3.938914 4.457124 5.037022 5.451897 5.707923 6.480570 3.172293 8.776646 9.700477 9.374706 11.033257 10.749365 11.519808 2.522038 3.104629 4.841735 4.477064 2.271351 3.911609 1.793376 1.780104 0.000000 3.908844 3.939300 6.111691 4.465697 5.467120 5.950864 2.840670 3.942964 4.004592 2.491498 2.189275 3.942031 1.094177 3.433424 2.158379 3.909275 3.429074 5.175585 4.649285 6.781679 7.239000 7.844703 8.609565 9.119425 9.471781 4.687562 4.611149 4.655654 4.746849 2.240429 2.300485 3.555589 5.031260 3.798571 0.000000 3.622352 5.169855 5.292906 6.497976 5.602437 7.145717 2.756120 2.966442 2.881614 4.261292 2.185568 3.810918 3.430524 1.096691 3.906858 2.162054 3.432712 4.786718 6.208566 6.939872 7.781348 7.662789 9.124385 9.023034 9.690224 3.844897 2.323080 2.233260 3.798499 4.731206 4.638796 3.525165 4.350879 4.706348 4.354237 0.000000 5.525300 6.369513 7.880421 6.789614 6.801706 8.409438 4.779767 5.726298 5.783265 4.894560 3.453867 5.532197 2.175108 3.906397 1.096081 3.432610 2.177357 6.794458 7.090635 8.042221 8.188298 9.289432 9.527170 10.480503 10.601640 6.684542 6.058906 6.089400 6.737128 4.631024 4.635142 4.719578 6.481788 5.629949 2.471413 5.002920 0.000000 5.332378 7.200218 7.271355 8.271719 6.914987 9.297977 4.736263 5.111410 5.079108 5.995509 3.456442 5.445378 3.911435 2.173107 3.432371 1.095926 2.180630 6.509218 8.201764 8.179765 8.673357 9.141336 9.996614 10.401256 10.800316 6.131443 4.576464 4.526898 6.114511 6.231604 6.142728 4.701426 5.975987 6.282211 5.005196 2.479207 4.343689 0.000000 6.114905 7.690753 8.384152 8.411711 7.451086 9.838614 5.505372 6.197600 6.217295 6.255591 3.959169 6.160677 3.447079 3.443507 2.181818 2.184202 1.095619 7.369016 8.576990 8.686632 8.871953 9.885489 10.195437 11.081185 11.235299 7.273548 6.071917 6.066460 7.295546 6.215625 6.162802 5.216967 6.894877 6.672845 4.331206 4.336374 2.515209 2.518583 0.000000 2.267483 5.077186 3.219101 7.158815 1.022652 7.007040 4.530748 6.008631 3.748262 4.570524 4.568142 7.137211 4.778298 5.083475 5.446011 5.715507 5.886502 2.035629 6.418088 2.099482 2.569336 3.392770 3.975181 4.541983 4.787928 6.279720 6.259837 4.189669 4.234882 5.477050 3.738208 7.171286 8.098032 7.282486 4.844900 5.365508 5.950209 6.383842 6.653305 0.000000 5.137680 2.389485 4.753304 3.241503 6.159176 1.017451 4.671635 4.732208 4.598285 3.869594 6.153780 5.443857 6.745933 7.206580 8.159619 8.542683 8.971248 5.162969 2.084415 6.910176 8.070769 6.841822 9.023677 7.950208 8.978404 3.866456 5.546016 5.477727 3.722337 4.314139 4.293233 6.372433 5.880651 4.982224 6.288477 7.131261 8.740894 9.370870 10.056074 6.601365 0.000000 6.477548 3.214662 6.445577 2.608732 7.683236 1.015754 5.466168 5.252878 5.819161 4.501234 6.854305 5.481038 7.272708 7.986650 8.657269 9.264121 9.570253 6.729225 2.066320 8.503909 9.579816 8.532774 10.560559 9.626831 10.590299 4.423873 6.180990 6.697253 5.082829 4.515135 5.078165 6.438402 5.776931 4.764926 6.691694 8.005697 9.131513 10.138254 10.629745 7.992550 1.768676 0.000000 4.586335 7.127837 4.931202 9.115497 2.638053 8.848573 6.831996 8.330396 6.061627 6.702515 6.752446 9.412736 6.716970 7.201022 7.127931 7.586416 7.555626 4.021040 8.377577 2.185799 1.097610 3.452306 2.175842 3.913149 3.442997 8.575329 8.584457 6.447197 6.452980 7.525273 5.740597 9.397130 10.399634 9.489641 6.687316 7.531163 7.394021 8.165690 8.113456 2.330652 8.378885 9.784731 0.000000 4.166443 5.954759 2.242694 8.258213 2.742792 6.986904 6.331120 7.320503 4.973532 6.366109 7.104823 8.747344 7.792035 7.528129 8.756061 8.519260 9.095723 2.756759 7.116105 2.177252 3.445149 1.091888 3.927882 2.186694 3.455334 7.039625 7.475130 5.279051 4.629528 7.440845 5.894130 9.192176 9.452864 8.888347 7.800312 7.308796 9.417216 9.020562 9.970834 3.752748 6.142650 7.882795 4.350969 0.000000 6.795031 9.132410 6.466269 11.149787 4.595913 10.552120 9.142208 10.586931 8.217976 8.941453 9.196513 11.745884 9.201216 9.612417 9.611171 10.005720 10.008545 5.904363 10.310384 3.442889 2.169122 3.931627 1.095626 3.436125 2.182005 10.700143 10.826258 8.568621 8.422923 9.794757 7.985993 11.809828 12.703201 11.788907 9.119227 9.844645 9.830485 10.507566 10.511137 4.659187 9.952644 11.433356 2.495561 5.023459 0.000000 6.522582 8.254707 4.749500 10.466269 4.655900 9.053599 8.780024 9.819261 7.457305 8.697043 9.463505 11.227026 10.017282 9.865483 10.877483 10.735369 11.221031 5.129939 9.320024 3.431627 3.911421 2.165406 3.433962 1.095893 2.177472 9.521269 9.977132 7.734187 7.129013 9.735113 8.100640 11.654401 11.948486 11.317440 9.967996 9.681901 11.433461 11.190182 12.006998 5.509070 8.165091 9.860588 5.009031 2.506961 4.345352 0.000000 7.563721 9.612803 6.413460 11.745578 5.354308 10.654147 9.958532 11.226060 8.791783 9.781475 10.342762 12.537249 10.616336 10.750144 11.251168 11.376293 11.621332 6.336808 10.724224 3.933845 3.442694 3.453082 2.183002 2.183643 1.095034 11.111210 11.426697 9.103948 8.708713 10.743375 8.969214 12.796451 13.386588 12.589035 10.530937 10.763262 11.624690 11.838457 12.253489 5.863496 9.877984 11.480785 4.347989 4.360102 2.519223 2.514391 0.000000 0.2740096 0.1170279 0.0916607 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= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15556 LenP2D= 47631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.87D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 278 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1145.65896878977 -1145.61595352965 0.043015260117 -1146.01002618278 -0.394072653127 -1146.01356837501 -0.003542192231 -1146.14115251557 -0.127584140565 -1146.17965512844 -0.038502612863 -1146.18053087110 -0.000875742661 -1146.18071240722 -0.000181536127 -1146.18074457258 -0.000032165355 -1146.18076957530 -0.000025002718 -1146.18077719302 -0.000007617723 -1146.18077378803 0.000003404990 -1146.18077828478 -0.000004496749 -1146.18077841707 -0.000000132288 -1146.18077842174 -0.000000004678 -1146.18077842186 -0.000000000117 -1146.18077842188 -0.000000000018 -1146.18077842 17 1.141674083367e+03 -7.023825721549e+03 2.561556858726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.13273445e-01 -2.78911203e-01 -3.86721519e-03 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002281817 -0.007903256 0.006155877 -0.009527824 0.002239407 -0.005379464 -0.014186865 0.053949138 -0.033576914 0.051994605 0.003678618 0.034521653 -0.009025194 0.009169831 -0.004474901 -0.000489386 0.001522906 0.008243698 -0.002912844 0.001639167 -0.006867619 0.001219212 0.004456969 -0.005753801 0.003749778 -0.002392311 -0.001333402 -0.007249301 -0.004281680 0.004640214 -0.004177679 0.007273651 -0.003493276 0.008240828 0.004038327 0.005680698 0.001245964 0.003768159 0.004700514 -0.000744801 -0.000618716 -0.004647584 0.003158836 -0.001186769 0.009707903 -0.000938183 -0.007110008 -0.007343886 0.001774250 -0.009031727 0.004556620 0.000282883 -0.054342575 0.037676227 -0.041574839 0.014475190 -0.036197417 0.020177828 -0.009482938 0.000754277 0.001245394 0.000534474 -0.000707592 0.005794682 0.009732796 -0.009029668 -0.005780138 -0.007105706 0.006970363 -0.004956628 0.006071206 -0.002903873 -0.011174996 0.003273262 0.001353489 -0.000455657 -0.000609708 -0.000505933 -0.002113091 -0.000648640 0.000640048 0.006161037 0.003983328 -0.002574372 0.001795948 -0.005105497 0.001367134 -0.003308527 0.001300486 -0.002588648 0.005589362 -0.006222830 0.001530030 0.000811722 -0.005380110 0.001302225 0.004183998 0.000911536 -0.004273800 0.000264747 0.000490703 -0.000161624 -0.000231604 0.001906365 0.002377041 -0.001338380 -0.000447289 -0.003121406 0.001582661 -0.000536560 0.004463289 -0.000626411 -0.003946751 -0.002782532 0.000894474 -0.005048962 0.002125694 0.001739230 0.004024965 -0.003421029 -0.005962060 -0.005072066 -0.003829758 0.007837258 0.004059256 -0.000029979 0.003976216 -0.005063572 0.002396795 -0.000427901 -0.002477595 0.002031432 -0.002159143 -0.002347773 0.002392364 -0.001308578 0.002851322 -0.001660916 -0.005332701 0.001011980 0.001071811 0.054342575 0.011536239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1146.19798812357 -1146.19809594721 -0.000107823641 -1146.19809446437 0.000001482841 -1146.19821977597 -0.000125311607 -1146.19822163094 -0.000001854961 -1146.19821550938 0.000006121559 -1146.19822606162 -0.000010552243 -1146.19822622375 -0.000000162131 -1146.19822622460 -0.000000000850 -1146.19822622475 -0.000000000149 -1146.19822622481 -0.000000000061 -1146.19822622 11 1.140569443433e+03 -6.921828425688e+03 2.511225728386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -18.801484 -18.800336 -18.753260 -18.748705 -14.047999 -14.030573 -10.052603 -10.051831 -9.959051 -9.952277 -9.950368 -9.932154 -9.920360 -9.911482 -9.910255 -9.909058 -9.908694 -9.907779 -9.907031 -9.906880 -9.906781 -9.903350 -9.900980 -9.899809 -9.874911 -1.011167 -1.007082 -0.931976 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57.408289 57.406398 57.406302 57.401077 57.405063 57.400466 57.391921 57.394442 57.395485 57.389909 57.394292 57.397789 57.381182 57.381966 80.074332 80.072565 105.848369 105.844750 105.847299 105.841690 1.140569443433D+03 PT15637.700S 2017-11-17T17:06:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.299831 -0.281642 -0.238711 -0.249074 -0.487772 -0.609891 0.246507 -0.420715 -0.412549 -0.473599 0.467797 -0.757084 -0.382335 -0.361135 -0.271272 -0.270283 -0.246186 0.266143 0.276355 0.488876 -0.459127 -0.352026 -0.195883 -0.224663 -0.261055 0.218163 0.210769 0.215824 0.279433 0.255585 0.250523 0.238165 0.216402 0.272337 0.224262 0.221358 0.229717 0.228433 0.232956 0.332764 0.336131 0.326477 0.232185 0.298268 0.228614 0.229283 0.231504 0.00000 -14.03057 -10.05260 -10.05183 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13235 0.85936 0.94370 0.90435 0.97767 1.25194 1.19746 0.19014 0.44510 0.42197 1.13234 0.85937 0.94320 0.90018 1.19414 0.98590 1.24914 0.38725 0.19821 0.45966 1.13252 0.85920 0.97352 0.85414 1.27658 1.05296 1.05581 0.43360 0.33731 0.29580 1.13252 0.85920 0.97274 0.85189 1.04219 1.27216 1.07054 0.27434 0.44705 0.36283 1.15908 0.83119 0.82036 0.73820 0.97521 1.10846 1.05459 0.13990 0.36068 0.27522 1.15906 0.83138 0.82325 0.71026 1.04176 0.97455 1.14172 0.28030 0.20518 0.44898 1.17435 0.81383 0.72216 0.57185 0.86341 0.86048 0.86066 -0.02636 0.01095 -0.02853 1.17430 0.81417 0.72078 0.65757 0.85184 0.92425 0.87497 0.05915 0.16138 0.15468 1.17442 0.81402 0.74277 0.66277 0.75587 0.98153 0.84326 0.02054 0.20232 0.11328 1.17438 0.81402 0.73721 0.70981 0.98512 0.71071 0.89523 0.22692 0.04111 0.13462 1.17441 0.81386 0.75163 0.43438 0.76688 0.89129 0.91480 0.19518 -0.13703 -0.28913 1.17422 0.81433 0.72028 0.71369 0.86151 0.93499 0.91774 0.14488 0.23774 0.21209 1.17437 0.81400 0.74943 0.57452 0.77013 0.92876 0.91962 0.24942 0.10943 0.12529 1.17436 0.81402 0.75077 0.54568 0.77281 0.91496 0.93198 0.23966 0.03085 0.20480 1.17441 0.81410 0.75379 0.53466 0.75835 0.91043 0.93577 0.24140 -0.01643 0.13907 1.17441 0.81411 0.75372 0.53854 0.75796 0.92615 0.92121 0.23861 0.11082 0.02892 1.17442 0.81416 0.75454 0.53995 0.76265 0.93035 0.91148 0.24233 0.12089 -0.00639 1.17450 0.81430 0.79972 0.14302 0.81761 0.81319 0.84022 0.10018 0.12740 0.10585 1.17457 0.81438 0.80386 0.13106 0.82919 0.82356 0.80067 0.10149 0.09897 0.12977 1.17440 0.81413 0.76726 0.29867 0.80266 0.86279 0.90221 -0.09751 0.04258 -0.05141 1.17434 0.81413 0.74722 0.54633 0.91910 0.84311 0.86570 0.13524 0.22604 0.17462 1.17434 0.81411 0.75101 0.54904 0.92137 0.82726 0.87913 0.04884 0.19693 0.19444 1.17442 0.81416 0.75708 0.51303 0.91016 0.82208 0.86989 0.00897 0.16829 0.15754 1.17443 0.81412 0.75626 0.53085 0.91403 0.82213 0.86431 0.00798 0.19771 0.12954 1.17440 0.81420 0.75346 0.52724 0.93209 0.82172 0.85498 0.15336 0.14679 0.07963 0.51289 0.27105 0.51540 0.28960 0.51644 0.26923 0.50730 0.23150 0.50834 0.23184 0.51375 0.24353 0.50987 0.26026 0.51069 0.27716 0.50903 0.23351 0.52004 0.23828 0.51800 0.26280 0.51627 0.25861 0.51638 0.25855 0.51587 0.25457 0.48958 0.17866 0.48600 0.17022 0.48790 0.17020 0.51548 0.26123 0.50712 0.19463 0.51604 0.25762 0.51581 0.25848 0.51569 0.25567 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 46 47 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.324029 -0.309403 -0.271420 -0.285462 -0.462889 -0.616453 0.177208 -0.393090 -0.310787 -0.429149 0.483719 -0.731468 -0.414972 -0.379892 -0.245571 -0.264452 -0.244373 0.264003 0.292485 0.484249 -0.445842 -0.356464 -0.195620 -0.211354 -0.257865 0.216059 0.195000 0.214327 0.261199 0.259817 0.242720 0.229871 0.212155 0.257459 0.241679 0.219201 0.225115 0.225071 0.229555 0.331764 0.343782 0.341898 0.223290 0.298246 0.226338 0.225702 0.228648 0.00000 -2.92438915e-01 -2.17527697e-01 8.93853684e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7433 -0.5529 0.2272 0.9538 -152.7744 -127.8872 -142.6443 -4.5365 -11.7516 -9.6046 -11.6724 13.2147 -1.5424 -4.5365 -11.7516 -9.6046 -192.6040 80.4224 42.8774 19.1706 -28.1518 6.2634 0.2969 -26.8658 -21.0800 -3.6246 -10443.5370 -2964.3467 -1070.5899 -61.4783 -125.6081 211.1442 55.3587 63.5178 202.6882 -2528.4851 -1934.3368 -807.9315 -141.4394 -35.4375 21.9702 0 -1146.1982262 9.454E-9 7.219E-6 -8.6781349,9.8248377,-1.1467027,-3.3727954,-8.7370456,-7.1407954 C01 [X(C19H22N2O4)] -0.2924389 -0.2175277 0.0893854 @ -0.000025305 -0.000001238 0.000003343 -0.000014146 -0.000006259 -0.000009314 -0.000011353 0.000010033 -0.000007878 0.000003632 -0.000000947 0.000002136 -0.000023261 0.000003182 0.000012883 -0.000004197 -0.000000592 0.000003507 -0.000009418 -0.000016305 -0.000003348 0.000027785 0.000012770 -0.000004585 0.000013461 0.000002757 0.000006606 0.000005234 0.000007132 0.000000487 0.000003161 0.000008949 0.000003681 -0.000015156 -0.000007335 0.000006155 0.000000065 -0.000008453 0.000004313 -0.000004343 -0.000002596 -0.000006324 -0.000000371 0.000002730 0.000002100 -0.000001419 -0.000003213 -0.000004987 0.000000568 -0.000002897 -0.000002662 0.000035637 -0.000009517 0.000004973 0.000016843 -0.000002552 0.000012631 0.000016796 -0.000000421 0.000000612 -0.000000700 0.000005368 0.000000070 0.000004096 -0.000003264 -0.000004551 -0.000000926 -0.000003252 0.000005082 -0.000000788 0.000003883 0.000000710 -0.000004843 0.000004643 0.000001719 -0.000008092 -0.000001537 -0.000002512 -0.000004421 -0.000003224 -0.000000871 0.000007878 0.000000185 -0.000002395 -0.000000234 0.000003929 -0.000000802 0.000001351 -0.000002118 -0.000003866 -0.000006550 0.000000036 -0.000005256 -0.000000657 -0.000002904 -0.000003208 0.000002397 0.000003227 -0.000007653 0.000002551 0.000000676 -0.000001154 -0.000000662 -0.000001249 -0.000000456 -0.000003343 0.000001831 -0.000002905 0.000001368 -0.000004586 0.000000030 -0.000001392 -0.000001975 -0.000003582 -0.000001139 -0.000003868 0.000000071 0.000001657 -0.000000495 -0.000003157 -0.000005243 0.000003066 -0.000000268 0.000005815 0.000007763 -0.000004489 0.000002007 -0.000001358 0.000004425 -0.000001563 0.000004969 0.000003806 0.000000157 0.000000262 0.000003809 -0.000000670 0.000002472 0.000000379 -0.000002267 0.000002288 0.000002694 320.21429999999975 AuxInfo=1/0/N:12,8,17,25,15,16,23,24,13,14,21,22,10,9,11,20,19,18,7,6,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:47OOO1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s11;s11;s13;s14;s15s16;s1s3s5;s2s4s6;s5;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;s5;s6;s6;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000213071 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:12,8,17,25,15,16,23,24,13,14,21,22,10,9,11,20,19,18,7,6,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:47OOO1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s11;s11;s13;s14;s15s16;s1s3s5;s2s4s6;s5;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;s5;s6;s6;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16213.inp" -scrdir="/scratch/" chk=000213071-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 000213071 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000247 0.000063 0.067607 0.025184 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.211636e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2123.8350883296 294 688 294 91 91 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 47 47 47 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 0 0 320.21429999999975 AuxInfo=1/0/N:12,8,17,25,15,16,23,24,13,14,21,22,10,9,11,20,19,18,7,6,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:47OOO1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s11;s11;s13;s14;s15s16;s1s3s5;s2s4s6;s5;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;s5;s6;s6;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.392751 0.000000 2.362924 4.126768 0.000000 5.565464 2.367441 6.488304 0.000000 2.250535 4.944814 2.374807 7.174815 0.000000 5.467873 2.266178 5.472628 2.348093 6.694022 0.000000 2.465866 2.477975 4.212566 3.924755 4.672441 4.582407 0.000000 3.816899 2.983412 5.097140 3.821690 6.035427 4.521177 1.570121 0.000000 1.482333 2.856524 2.795285 4.903413 3.627324 4.844047 1.550503 2.498307 0.000000 2.908402 1.482094 4.468470 2.817843 4.725219 3.641357 1.550113 2.563048 2.514326 0.000000 2.946233 3.847747 5.131124 4.970695 4.998925 6.004542 1.546924 2.557211 2.546004 2.548195 0.000000 5.085360 3.723117 6.554871 3.581754 7.293434 4.954927 2.628535 1.543860 3.926364 3.148558 3.099657 0.000000 3.701898 4.356577 6.014514 5.109158 5.416222 6.482040 2.606302 3.662706 3.700843 2.880980 1.418594 3.772387 0.000000 3.542597 5.030995 5.572149 6.213764 5.498221 7.131436 2.563334 3.114108 3.071707 3.875601 1.421129 3.701334 2.429480 0.000000 4.736578 5.770186 7.096129 6.405367 6.221788 7.886157 3.904330 4.825313 4.864962 4.293511 2.467813 4.779184 1.414403 2.810368 0.000000 4.611410 6.294146 6.722070 7.317293 6.292130 8.426902 3.874462 4.420830 4.402333 5.015741 2.469866 4.722373 2.815560 1.410360 2.435894 0.000000 5.129054 6.613637 7.415290 7.408078 6.627920 8.766590 4.409822 5.143326 5.158755 5.192661 2.863551 5.193693 2.452450 2.448890 1.411304 1.414379 0.000000 1.410367 3.989330 1.255774 6.320776 1.385087 5.721618 3.715357 4.907805 2.455417 3.941282 4.353991 6.272278 5.068305 4.857237 6.065230 5.887750 6.432794 0.000000 4.800171 1.410724 5.391309 1.256518 6.289546 1.376286 3.546538 3.593852 4.163268 2.465158 4.844892 3.869168 5.206759 6.053358 6.593910 7.280531 7.521140 5.362355 0.000000 3.641499 6.057233 3.036520 8.284638 1.421915 7.554219 6.055844 7.375827 4.942568 6.011395 6.419372 8.662238 6.786577 6.880347 7.533854 7.617192 7.927031 2.522450 7.330169 0.000000 4.632455 7.093163 4.432014 9.197566 2.427739 8.649156 7.003813 8.428032 6.049085 6.882127 7.137430 9.618722 7.275421 7.585263 7.830343 8.118763 8.239228 3.755436 8.339416 1.421053 0.000000 4.405460 6.454863 2.961172 8.729460 2.496680 7.627108 6.734704 7.882379 5.462104 6.701079 7.330155 9.258728 7.859560 7.764704 8.715232 8.627663 9.077796 3.047089 7.650214 1.420215 2.458131 0.000000 5.971644 8.289928 5.433437 10.386557 3.728044 9.668038 8.360525 9.753960 7.347263 8.194508 8.541908 10.972752 8.676179 8.968805 9.208908 9.484711 9.603636 4.966139 9.483988 2.453783 1.409349 2.836028 0.000000 5.795552 7.753072 4.323105 9.976372 3.766895 8.771082 8.136518 9.289068 6.873579 8.042406 8.700933 10.660270 9.166461 9.118670 9.965404 9.919467 10.325636 4.454143 8.887151 2.442747 2.815539 1.411626 2.439123 0.000000 6.470646 8.590389 5.399132 10.749821 4.259372 9.731566 8.869577 10.148243 7.712129 8.717575 9.249607 11.454807 9.541336 9.667647 10.199455 10.316489 10.575041 5.257792 9.739163 2.838815 2.449701 2.462317 1.414553 1.413787 0.000000 4.058266 2.596846 4.843938 3.497610 6.140690 3.715453 2.185737 1.107776 2.683366 2.773986 3.503524 2.179791 4.570723 4.116452 5.821417 5.469075 6.206783 4.902805 3.047460 7.386478 8.544092 7.712469 9.804564 9.093456 10.058990 0.000000 4.053708 3.939237 5.239949 4.912956 6.263433 5.446086 2.186158 1.108001 2.672108 3.507076 2.800819 2.175244 4.091266 2.815472 5.058883 4.092433 5.069414 5.107787 4.634941 7.592393 8.664567 8.064840 9.982410 9.469554 10.352318 1.773764 0.000000 2.102169 3.881670 3.150435 5.803794 4.061051 5.750763 2.207185 2.755339 1.104725 3.494229 2.794752 4.209902 4.115208 2.769671 5.076699 4.058646 5.063558 2.924693 5.113619 5.323590 6.425089 5.794128 7.698807 7.182715 8.037318 3.056145 2.458869 0.000000 2.114165 2.476434 2.410001 4.645561 3.876651 4.109683 2.198866 2.733387 1.102976 2.749015 3.510767 4.199816 4.610229 4.099353 5.860344 5.464267 6.226394 2.544562 3.704916 5.031270 6.274218 5.289076 7.477583 6.676650 7.660163 2.447293 3.013010 1.799570 0.000000 3.941277 2.108030 5.568851 2.295463 5.729953 3.829453 2.215433 2.823353 3.496918 1.103046 2.853421 2.820091 2.835453 4.215916 4.172154 5.211073 5.201981 5.025047 2.476702 7.009363 7.790814 7.746479 9.105089 9.066030 9.688063 3.133374 3.853571 4.376244 3.752868 0.000000 2.555160 2.070856 4.243641 3.554617 4.001945 4.192906 2.194565 3.527225 2.767570 1.102323 2.799374 4.163899 2.827162 4.134678 4.151196 5.132858 5.147970 3.497472 3.143197 5.247593 5.985032 6.070653 7.296220 7.363831 7.912538 3.774579 4.350615 3.785532 3.107919 1.811099 0.000000 5.268905 4.424524 7.026446 4.309527 7.467524 5.886074 2.878495 2.201319 4.272616 3.514939 2.752853 1.104695 3.220247 3.204294 3.983567 3.970853 4.318215 6.575836 4.696043 8.875217 9.717720 9.608014 11.105612 11.009813 11.704141 3.107922 2.567965 4.456713 4.786110 3.096943 4.370372 0.000000 5.966043 4.500960 7.230846 4.153381 8.188832 5.376049 3.569516 2.183506 4.680621 4.155421 4.070499 1.105296 4.813619 4.432688 5.720266 5.401921 5.986142 7.084596 4.467613 9.538118 10.557152 10.043266 11.895723 11.445107 12.310268 2.530135 2.470823 4.815556 4.829323 3.842112 5.206405 1.785599 0.000000 5.346288 3.342664 6.775788 2.626094 7.444699 4.337090 2.951781 2.205187 4.326419 2.889062 3.561409 1.104118 3.938913 4.457123 5.037021 5.451896 5.707923 6.480570 3.172292 8.776646 9.700477 9.374706 11.033256 10.749365 11.519808 2.522037 3.104629 4.841735 4.477064 2.271351 3.911609 1.793377 1.780104 0.000000 3.908844 3.939299 6.111691 4.465697 5.467121 5.950864 2.840670 3.942964 4.004592 2.491498 2.189275 3.942030 1.094177 3.433423 2.158379 3.909275 3.429074 5.175585 4.649284 6.781679 7.239001 7.844703 8.609565 9.119425 9.471781 4.687561 4.611149 4.655654 4.746849 2.240429 2.300485 3.555588 5.031260 3.798570 0.000000 3.622353 5.169855 5.292906 6.497976 5.602438 7.145717 2.756120 2.966441 2.881614 4.261292 2.185568 3.810918 3.430524 1.096691 3.906857 2.162053 3.432712 4.786718 6.208566 6.939872 7.781349 7.662790 9.124385 9.023034 9.690225 3.844897 2.323080 2.233260 3.798500 4.731207 4.638796 3.525164 4.350879 4.706348 4.354237 0.000000 5.525301 6.369512 7.880421 6.789614 6.801706 8.409437 4.779767 5.726298 5.783265 4.894559 3.453867 5.532197 2.175108 3.906398 1.096081 3.432610 2.177357 6.794458 7.090634 8.042221 8.188299 9.289432 9.527170 10.480503 10.601640 6.684542 6.058906 6.089401 6.737129 4.631024 4.635142 4.719578 6.481788 5.629949 2.471413 5.002921 0.000000 5.332378 7.200217 7.271355 8.271719 6.914988 9.297977 4.736262 5.111409 5.079108 5.995508 3.456442 5.445378 3.911435 2.173107 3.432371 1.095926 2.180630 6.509218 8.201763 8.179765 8.673358 9.141336 9.996614 10.401256 10.800316 6.131443 4.576464 4.526898 6.114511 6.231604 6.142728 4.701425 5.975987 6.282210 5.005195 2.479207 4.343689 0.000000 6.114905 7.690752 8.384151 8.411711 7.451085 9.838614 5.505372 6.197599 6.217295 6.255591 3.959169 6.160677 3.447078 3.443507 2.181817 2.184203 1.095618 7.369015 8.576989 8.686631 8.871953 9.885489 10.195436 11.081184 11.235298 7.273547 6.071917 6.066460 7.295546 6.215625 6.162801 5.216967 6.894878 6.672845 4.331205 4.336374 2.515209 2.518582 0.000000 2.267483 5.077186 3.219101 7.158815 1.022652 7.007040 4.530748 6.008630 3.748262 4.570523 4.568141 7.137211 4.778298 5.083475 5.446011 5.715506 5.886502 2.035629 6.418088 2.099482 2.569337 3.392771 3.975181 4.541984 4.787929 6.279720 6.259837 4.189670 4.234881 5.477050 3.738207 7.171285 8.098032 7.282486 4.844900 5.365508 5.950208 6.383841 6.653304 0.000000 5.137680 2.389486 4.753304 3.241503 6.159177 1.017451 4.671636 4.732209 4.598285 3.869594 6.153780 5.443856 6.745933 7.206580 8.159619 8.542682 8.971249 5.162969 2.084416 6.910176 8.070770 6.841822 9.023677 7.950208 8.978404 3.866456 5.546016 5.477727 3.722337 4.314140 4.293234 6.372433 5.880652 4.982224 6.288478 7.131261 8.740894 9.370870 10.056074 6.601366 0.000000 6.477548 3.214662 6.445577 2.608732 7.683236 1.015754 5.466168 5.252878 5.819160 4.501234 6.854305 5.481037 7.272707 7.986649 8.657268 9.264120 9.570253 6.729224 2.066320 8.503909 9.579816 8.532773 10.560558 9.626831 10.590299 4.423873 6.180990 6.697253 5.082829 4.515134 5.078165 6.438402 5.776931 4.764926 6.691693 8.005697 9.131512 10.138253 10.629744 7.992550 1.768675 0.000000 4.586334 7.127836 4.931201 9.115497 2.638052 8.848573 6.831996 8.330395 6.061626 6.702515 6.752445 9.412736 6.716970 7.201022 7.127931 7.586416 7.555626 4.021039 8.377577 2.185798 1.097610 3.452306 2.175841 3.913149 3.442997 8.575329 8.584456 6.447197 6.452980 7.525273 5.740596 9.397129 10.399634 9.489640 6.687316 7.531163 7.394020 8.165689 8.113455 2.330652 8.378885 9.784730 0.000000 4.166443 5.954759 2.242695 8.258214 2.742793 6.986904 6.331120 7.320503 4.973532 6.366109 7.104823 8.747344 7.792036 7.528129 8.756061 8.519260 9.095724 2.756760 7.116106 2.177253 3.445150 1.091888 3.927882 2.186694 3.455334 7.039626 7.475130 5.279052 4.629528 7.440846 5.894130 9.192176 9.452865 8.888347 7.800313 7.308797 9.417217 9.020563 9.970834 3.752749 6.142650 7.882795 4.350969 0.000000 6.795031 9.132410 6.466269 11.149788 4.595912 10.552120 9.142208 10.586930 8.217976 8.941453 9.196513 11.745884 9.201216 9.612417 9.611171 10.005720 10.008544 5.904363 10.310384 3.442889 2.169121 3.931627 1.095626 3.436125 2.182005 10.700143 10.826258 8.568622 8.422923 9.794757 7.985992 11.809827 12.703202 11.788906 9.119228 9.844646 9.830485 10.507566 10.511136 4.659187 9.952644 11.433355 2.495561 5.023459 0.000000 6.522582 8.254708 4.749500 10.466269 4.655899 9.053600 8.780023 9.819260 7.457305 8.697043 9.463505 11.227026 10.017283 9.865483 10.877483 10.735368 11.221031 5.129939 9.320025 3.431627 3.911421 2.165406 3.433962 1.095893 2.177472 9.521269 9.977132 7.734188 7.129013 9.735114 8.100640 11.654401 11.948487 11.317440 9.967996 9.681901 11.433461 11.190182 12.006998 5.509070 8.165091 9.860588 5.009031 2.506961 4.345352 0.000000 7.563721 9.612803 6.413461 11.745578 5.354308 10.654148 9.958533 11.226060 8.791783 9.781475 10.342762 12.537249 10.616337 10.750145 11.251168 11.376293 11.621332 6.336808 10.724225 3.933846 3.442694 3.453081 2.183003 2.183643 1.095034 11.111210 11.426697 9.103949 8.708713 10.743376 8.969214 12.796451 13.386589 12.589036 10.530938 10.763263 11.624690 11.838458 12.253489 5.863497 9.877984 11.480785 4.347990 4.360102 2.519223 2.514391 0.000000 C19H22N2O4 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 0 0 320.21429999999975 AuxInfo=1/0/N:12,8,17,25,15,16,23,24,13,14,21,22,10,9,11,20,19,18,7,6,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:47OOO1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s11;s11;s13;s14;s15s16;s1s3s5;s2s4s6;s5;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s15;s16;s17;s5;s6;s6;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2740096 0.1170279 0.0916607 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= 18915 NPrTT= 96732 LenC2= 15556 LenP2D= 47631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.87D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 278 278 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1145.68380917020 -1145.53569639752 0.148112772674 -1145.98582148659 -0.450125089068 -1146.03763482721 -0.051813340612 -1146.18338261360 -0.145747786391 -1146.19702553332 -0.013642919727 -1146.19807461417 -0.001049080842 -1146.19819784783 -0.000123233669 -1146.19822782677 -0.000029978934 -1146.19819538746 0.000032439305 -1146.19820066115 -0.000005273685 -1146.19819753831 0.000003122841 -1146.19820171409 -0.000004175779 -1146.19820185362 -0.000000139536 -1146.19820185685 -0.000000003226 -1146.19820185702 -0.000000000168 -1146.19820185710 -0.000000000081 -1146.19820186 17 1.140569603953e+03 -6.921828782890e+03 2.511225888750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 3.90D+02 1.29D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.31D+02 2.81D+00. 141 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 5.72D-01 8.08D-02. 141 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 2.20D-04 1.34D-03. 97 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 4.30D-08 2.32D-05. 8 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 5.06D-12 2.25D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.32D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 672 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.562 -15.163 240.241 -7.762 -28.557 184.979 419.745 -35.993 418.321 1.197 -83.140 381.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6860.500S 2017-11-17T17:36:06.000+01:00 -18.80149 -18.80033 -18.75327 -18.74868 -14.04801 -14.03054 -10.05258 -10.05184 -9.95905 -9.95228 -9.95038 -9.93215 -9.92034 -9.91149 -9.91026 -9.90905 -9.90869 -9.90778 -9.90702 -9.90689 -9.90677 -9.90336 -9.90099 -9.89980 -9.87491 -1.01117 -1.00707 -0.93198 -0.92778 -0.87465 -0.84198 -0.78722 -0.77261 -0.74934 -0.68916 -0.67880 -0.67807 -0.67369 -0.66269 -0.64426 -0.59599 -0.57233 -0.56390 -0.55346 -0.54695 -0.53738 -0.51805 -0.51190 -0.49718 -0.49005 -0.47680 -0.47311 -0.46116 -0.44165 -0.43225 -0.42841 -0.40962 -0.40692 -0.40050 -0.39746 -0.39193 -0.38993 -0.38758 -0.38704 -0.38084 -0.37390 -0.37259 -0.36287 -0.35351 -0.34767 -0.33267 -0.32541 -0.32227 -0.31986 -0.31059 -0.30921 -0.30559 -0.30334 -0.29407 -0.28693 -0.28251 -0.27630 -0.25311 -0.24582 -0.24008 -0.23323 -0.23250 -0.22833 -0.22777 -0.22120 -0.19673 -0.04495 -0.04180 -0.03917 -0.03870 -0.00878 0.00544 0.03386 0.04763 0.06409 0.07372 0.07811 0.08828 0.09634 0.10032 0.10236 0.10396 0.10967 0.11343 0.12279 0.12865 0.13132 0.13313 0.13593 0.13690 0.14094 0.15302 0.15503 0.15949 0.16567 0.16822 0.16873 0.17305 0.18163 0.18365 0.19251 0.19777 0.20135 0.20952 0.21289 0.21782 0.22208 0.22564 0.23240 0.23991 0.24854 0.25199 0.26050 0.26459 0.26588 0.26740 0.27822 0.28235 0.28607 0.28941 0.29279 0.29843 0.30734 0.31031 0.31809 0.32529 0.32852 0.33058 0.33437 0.34096 0.34869 0.35573 0.35888 0.36128 0.36501 0.36714 0.37115 0.37570 0.37926 0.38721 0.39216 0.39466 0.39839 0.40178 0.41099 0.41176 0.41421 0.41999 0.42993 0.43116 0.43226 0.43772 0.44658 0.45670 0.46005 0.46801 0.47197 0.48056 0.48303 0.48980 0.49764 0.50452 0.51384 0.52409 0.53342 0.53669 0.56825 0.57517 0.58785 0.59032 0.59479 0.60079 0.60771 0.61279 0.61497 0.62430 0.63161 0.63673 0.64998 0.65562 0.66500 0.70267 0.70463 0.71508 0.73338 0.73886 0.75246 0.76207 0.78435 0.80089 0.80863 0.82063 0.83178 0.84800 0.85326 0.88735 0.89133 0.90311 0.91097 0.91585 0.92682 0.93123 0.94358 0.94736 0.95349 0.96182 0.97523 0.98697 1.00861 1.01489 1.01922 1.03911 1.04592 1.05030 1.07661 1.09837 1.10251 1.11786 1.12422 1.13621 1.15301 1.17094 1.17500 1.17973 1.19040 1.20166 1.21242 1.24852 1.27040 1.28089 1.30240 1.31725 1.33089 1.35417 1.37551 1.40914 1.45409 1.46830 1.50718 1.51415 1.66324 1.68462 1.77439 1.79690 22.28776 22.33143 22.35393 22.38837 22.51749 22.54285 22.55574 22.55652 22.58114 22.60269 22.60615 22.63098 22.65049 22.67193 22.67802 22.68914 22.73312 22.76875 22.78310 31.43694 31.49389 41.51270 41.52803 41.54003 41.54472 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 46 47 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.323999 -0.309464 -0.271346 -0.285608 -0.462843 -0.616475 0.177435 -0.392845 -0.310778 -0.429331 0.483841 -0.731640 -0.414956 -0.379986 -0.245618 -0.264474 -0.244381 0.263754 0.292825 0.484278 -0.445723 -0.356591 -0.195639 -0.211393 -0.257809 0.216006 0.194948 0.214319 0.261224 0.259810 0.242731 0.229922 0.212174 0.257468 0.241597 0.219192 0.225121 0.225064 0.229566 0.331752 0.343737 0.341862 0.223275 0.298310 0.226354 0.225716 0.228620 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C C C C C C C C C C C -0.323999 -0.309464 -0.271346 -0.285608 -0.131091 0.069125 0.177435 0.018109 0.164765 0.073209 0.483841 -0.032076 -0.173360 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