Gaussian 09 GINC-KIMIK2175 EGARCIAP Opt freq EM64L-G09RevD.01 12-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 36 (6D, 7F) 6-31G(d) UB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 222.17729999999997 0 2 AuxInfo=1/0/N:25,26,21,13,14,3,4,15,17,5,7,1,12,2,19,9,24,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHNCCHHHHHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s19;s24;s24;s25;s25;s26;s26;s15;s21;s26;s25;s1;s9s21;/rC:-.1206,-.4168,1.3467;-.0296,-1.6933,.6969;.4852,-1.9092,-.6132;-.4293,-2.8546,1.4089;.551,-3.1762,-1.1684;.8796,-1.0746,-1.1809;-.3693,-4.1303,.8586;-.8097,-2.7411,2.4215;.1149,-4.3018,-.4479;.9562,-3.3257,-2.1651;-.6984,-4.978,1.4487;-.0748,.9047,.8048;.0998,2.0078,1.6874;-.2468,1.2446,-.5655;.1545,3.3178,1.2489;.2035,1.811,2.7525;-.1979,2.5534,-1.0163;-.4764,.4677,-1.2859;.0316,3.6377,-.1299;-.36,2.737,-2.0718;-.1996,-6.6753,-.4038;-1.2631,-6.6279,-.137;.3941,-6.8386,.5046;.1255,4.9396,-.5831;-.1891,5.2423,-1.9723;.1478,6.0346,.3768;-1.2331,5.0057,-2.2285;.4638,4.6827,-2.6521;-.7625,6.0695,.9944;1.0114,5.9524,1.0471;.2929,4.1027,1.9829;-.0367,-7.5028,-1.0961;.2347,6.9799,-.1603;-.0234,6.3051,-2.1539;-.2465,-.4645,2.4281;.2171,-5.4999,-1.0943; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10633.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nos 1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2203,71=1,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=-2,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 1 1 14 12 12 1 1 1 1 1 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 1 1 2 0 0 1 1 1 1 1 1 1 1 1 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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) Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 24 24 25 25 25 26 26 26 2 12 35 3 4 5 6 7 8 9 10 9 11 36 13 14 15 16 17 18 19 31 19 20 24 22 23 32 36 25 26 27 28 34 29 30 33 1.4353 1.429 1.0897 1.4241 1.4196 1.3849 1.0837 1.3906 1.0876 1.4058 1.0862 1.4038 1.084 1.3652 1.4234 1.4223 1.3825 1.0881 1.3852 1.0841 1.4208 1.0835 1.4192 1.0835 1.3817 1.0974 1.0974 1.0912 1.4255 1.4562 1.4564 1.1008 1.0961 1.0908 1.1006 1.0963 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 32 19 19 25 24 24 24 27 27 28 24 24 24 29 29 30 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 12 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 36 36 13 14 14 15 16 16 17 18 18 19 31 31 19 20 20 17 24 24 23 32 36 32 36 36 25 26 26 27 28 34 28 34 34 29 30 33 30 33 33 21 130.4466 114.6888 114.8645 125.05 118.8578 116.0477 121.6493 119.7801 118.5108 122.6713 118.6875 118.6365 120.8165 120.7629 118.413 119.6843 119.2651 121.0506 119.0919 115.8952 125.0084 119.0399 125.6213 115.2829 122.8508 118.5897 118.5573 122.3467 119.6468 117.928 121.1827 118.4632 120.3541 121.6264 118.155 120.2079 116.6204 121.6453 121.7338 109.2344 109.372 111.4365 109.362 111.4406 105.9202 119.6136 119.5536 118.4135 112.4714 110.9058 109.1817 108.1143 108.3421 107.6794 112.3964 111.022 109.1637 108.1111 108.3447 107.6562 118.1863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 35 35 2 2 35 35 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 31 31 14 14 20 20 15 15 17 17 22 23 32 19 19 19 26 26 26 19 19 19 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 36 36 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 36 36 36 25 25 25 25 25 25 26 26 26 26 26 26 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 36 7 36 5 36 5 36 21 21 15 16 15 16 17 18 17 18 19 31 19 31 19 20 19 20 17 24 17 24 15 24 15 24 25 26 25 26 9 9 9 27 28 34 27 28 34 29 30 33 29 30 33 17.9195 -164.6087 -162.1918 15.2801 -166.6067 16.2484 13.5047 -163.6402 179.4242 2.2808 1.8887 -175.2547 -179.738 1.0627 -2.0415 178.7591 -0.3576 -179.3421 176.8209 -2.1636 0.6391 -179.3786 179.8388 -0.1789 -1.1398 179.5898 177.8682 -1.4023 0.9996 -179.8017 -178.9824 0.2163 179.4147 0.193 -179.962 0.5899 -2.5286 178.0233 179.5534 2.8435 2.3139 -174.3959 0.2659 -179.8043 179.7142 -0.356 0.1528 -178.6583 176.9165 -1.8946 2.255 -178.002 -177.6735 2.0695 -2.4636 177.7936 176.3235 -3.4193 -171.5452 -9.4689 8.1847 170.261 60.9685 -61.3361 179.821 61.812 -59.3975 -177.8926 -100.4673 138.3232 19.8281 -60.3144 60.9217 179.4473 101.9758 -136.7881 -18.2625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 0.10000e-02 0.10000e-05 F 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 306 RedAO= T EigKep= 4.00D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00876 0.00957 0.01351 0.01367 0.01661 0.01665 0.01754 0.01774 0.01832 0.01866 0.01929 0.01942 0.01980 0.01982 0.02015 0.02033 0.02048 0.02057 0.02088 0.02110 0.02129 0.02139 0.02143 0.02153 0.02171 0.02339 0.07191 0.07206 0.07493 0.07552 0.10070 0.10614 0.15297 0.15950 0.15971 0.15985 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16019 0.16063 0.16077 0.16112 0.16189 0.17148 0.21980 0.22031 0.22888 0.22957 0.23395 0.23984 0.24074 0.24181 0.24648 0.24971 0.25617 0.28833 0.32004 0.33075 0.33468 0.33614 0.33790 0.33972 0.34046 0.34187 0.34629 0.34723 0.34796 0.34866 0.35039 0.35092 0.35274 0.35459 0.35529 0.35679 0.35863 0.36386 0.36756 0.37709 0.39136 0.40126 0.40278 0.40549 0.40621 0.41235 0.42677 0.43653 0.44234 0.45631 0.45790 0.46235 0.47367 0.48095 0.50401 0.55515 0.60722 -9.95323967e-09 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 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 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 2.71158 2.70070 2.05919 2.69054 2.68127 2.61607 2.04811 2.62773 2.05531 2.65592 2.05245 2.65194 2.04866 2.58065 2.68783 2.68626 2.61281 2.05612 2.61740 2.04875 2.68260 2.04758 2.67986 2.04766 2.61610 2.07470 2.07471 2.06239 2.68929 2.74998 2.75029 2.08103 2.07137 2.06215 2.08077 2.07166 2.06188 2.27279 2.00390 2.00649 2.17976 2.07657 2.02605 2.12328 2.08858 2.07022 2.14033 2.07131 2.07145 2.10808 2.10942 2.06555 2.08900 2.08160 2.11259 2.07894 2.02222 2.18194 2.07991 2.18934 2.01292 2.14345 2.06983 2.06986 2.13486 2.08667 2.06022 2.11500 2.06732 2.10087 2.12253 2.06208 2.09838 2.03607 2.12283 2.12427 1.90547 1.90811 1.94598 1.90789 1.94616 1.84909 2.08503 2.08413 2.06370 1.96495 1.93501 1.90583 1.88669 1.89090 1.87797 1.96390 1.93687 1.90543 1.88661 1.89101 1.87751 2.06242 0.32350 -2.86302 -2.81926 0.27740 -2.89512 0.29739 0.24764 -2.84303 3.13074 0.04026 0.03291 -3.05757 -3.13646 0.01992 -0.03589 3.12049 -0.00582 -3.12913 3.08518 -0.03813 0.01139 -3.13029 3.13820 -0.00349 -0.02033 3.13424 3.10343 -0.02519 0.01756 -3.13829 -3.12394 0.00340 3.13130 0.00355 -3.13982 0.01224 -0.04413 3.10794 3.13230 0.04938 0.03990 -3.04302 0.00523 -3.13740 3.13635 -0.00627 0.00307 -3.11752 3.08683 -0.03375 0.03868 -3.10728 -3.10186 0.03537 -0.04280 3.10316 3.07735 -0.05987 -2.97838 -0.17799 0.15863 2.95902 1.06425 -1.07061 3.13850 1.07327 -1.04278 -3.10897 -1.73109 2.43604 0.36986 -1.05022 1.06634 3.13283 1.75432 -2.41231 -0.34582 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 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-0.00022 -0.00024 -0.00005 -0.00003 -0.00005 2.71155 2.70069 2.05919 2.69055 2.68131 2.61607 2.04810 2.62772 2.05531 2.65591 2.05245 2.65196 2.04865 2.58067 2.68786 2.68626 2.61280 2.05612 2.61743 2.04875 2.68261 2.04758 2.67984 2.04765 2.61617 2.07472 2.07472 2.06240 2.68921 2.74991 2.75021 2.08105 2.07138 2.06216 2.08079 2.07166 2.06189 2.27293 2.00383 2.00643 2.17983 2.07652 2.02603 2.12328 2.08860 2.07020 2.14034 2.07129 2.07146 2.10808 2.10942 2.06554 2.08899 2.08159 2.11260 2.07895 2.02221 2.18195 2.07985 2.18941 2.01290 2.14345 2.06982 2.06987 2.13486 2.08669 2.06020 2.11499 2.06731 2.10088 2.12253 2.06205 2.09841 2.03608 2.12280 2.12430 1.90542 1.90806 1.94604 1.90783 1.94622 1.84912 2.08507 2.08413 2.06371 1.96500 1.93504 1.90584 1.88667 1.89086 1.87794 1.96394 1.93690 1.90545 1.88659 1.89097 1.87747 2.06250 0.32315 -2.86334 -2.81960 0.27710 -2.89533 0.29716 0.24742 -2.84328 3.13078 0.04032 0.03291 -3.05755 -3.13650 0.01987 -0.03590 3.12047 -0.00582 -3.12914 3.08516 -0.03816 0.01140 -3.13030 3.13821 -0.00349 -0.02033 3.13423 3.10344 -0.02518 0.01756 -3.13828 -3.12393 0.00342 3.13126 0.00349 -3.13989 0.01216 -0.04417 3.10788 3.13237 0.04948 0.03994 -3.04294 0.00521 -3.13745 3.13634 -0.00631 0.00307 -3.11750 3.08681 -0.03377 0.03876 -3.10727 -3.10176 0.03541 -0.04287 3.10316 3.07727 -0.05989 -2.97848 -0.17790 0.15846 2.95904 1.06431 -1.07057 3.13855 1.07347 -1.04262 -3.10878 -1.73108 2.43602 0.36986 -1.05047 1.06612 3.13259 1.75426 -2.41234 -0.34587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001798 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.340356e-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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 24 24 25 25 25 26 26 26 2 12 35 3 4 5 6 7 8 9 10 9 11 36 13 14 15 16 17 18 19 31 19 20 24 22 23 32 36 25 26 27 28 34 29 30 33 1.4349 1.4292 1.0897 1.4238 1.4189 1.3844 1.0838 1.3905 1.0876 1.4055 1.0861 1.4033 1.0841 1.3656 1.4223 1.4215 1.3826 1.0881 1.3851 1.0842 1.4196 1.0835 1.4181 1.0836 1.3844 1.0979 1.0979 1.0914 1.4231 1.4552 1.4554 1.1012 1.0961 1.0912 1.1011 1.0963 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 32 19 19 25 24 24 24 27 27 28 24 24 24 29 29 30 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 12 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 36 36 13 14 14 15 16 16 17 18 18 19 31 31 19 20 20 17 24 24 23 32 36 32 36 36 25 26 26 27 28 34 28 34 34 29 30 33 30 33 33 21 130.2213 114.815 114.9637 124.891 118.9789 116.0839 121.655 119.667 118.6149 122.6318 118.6775 118.6854 120.7839 120.8607 118.3474 119.691 119.2667 121.0423 119.1146 115.8648 125.0159 119.17 125.4398 115.3317 122.8104 118.5927 118.5943 122.3182 119.5575 118.0421 121.1805 118.4485 120.371 121.6123 118.1483 120.2285 116.6582 121.6294 121.7119 109.1754 109.3269 111.4962 109.3138 111.5069 105.9449 119.4631 119.4117 118.2413 112.5834 110.8676 109.1962 108.0993 108.3403 107.5999 112.5232 110.9746 109.1734 108.0948 108.3468 107.5732 118.168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 35 35 2 2 35 35 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 31 31 14 14 20 20 15 15 17 17 22 23 32 19 19 19 26 26 26 19 19 19 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 36 36 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 36 36 36 25 25 25 25 25 25 26 26 26 26 26 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 36 7 36 5 36 5 36 21 21 15 16 15 16 17 18 17 18 19 31 19 31 19 20 19 20 17 24 17 24 15 24 15 24 25 26 25 26 9 9 9 27 28 34 27 28 34 29 30 33 29 30 18.535 -164.0391 -161.5317 15.8941 -165.8782 17.0394 14.1886 -162.8938 179.3784 2.3068 1.8856 -175.1861 -179.7059 1.1413 -2.0566 178.7906 -0.3337 -179.2859 176.7678 -2.1844 0.6528 -179.3527 179.8055 -0.2 -1.1646 179.5788 177.8135 -1.4432 1.006 -179.8107 -178.9884 0.1949 179.4105 0.2034 -179.8987 0.7014 -2.5284 178.0717 179.4675 2.8294 2.286 -174.3521 0.2995 -179.7595 179.6995 -0.3595 0.1756 -178.6205 176.8624 -1.9337 2.2163 -178.0339 -177.7235 2.0263 -2.4523 177.7981 176.3191 -3.4304 -170.6486 -10.1979 9.0886 169.5392 60.9773 -61.3412 179.823 61.4939 -59.7471 -178.1307 -99.1841 139.5749 21.1914 -60.1731 61.0968 179.4978 100.515 -138.2151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0298154689 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.17729999999997 AuxInfo=1/0/N:25,26,21,13,14,3,4,15,17,5,7,1,12,2,19,9,24,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHNCCHHHHHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s19;s24;s24;s25;s25;s26;s26;s15;s21;s26;s25;s1;s9s21;/rC:-.1206,-.4168,1.3467;-.0296,-1.6933,.6969;.4852,-1.9092,-.6132;-.4292,-2.8546,1.4089;.551,-3.1762,-1.1684;.8796,-1.0746,-1.1809;-.3693,-4.1303,.8586;-.8097,-2.7411,2.4215;.1149,-4.3018,-.4479;.9562,-3.3257,-2.1651;-.6984,-4.978,1.4487;-.0748,.9047,.8049;.0998,2.0078,1.6874;-.2468,1.2446,-.5655;.1545,3.3178,1.2489;.2035,1.811,2.7525;-.1979,2.5534,-1.0163;-.4764,.4677,-1.2859;.0316,3.6377,-.1299;-.36,2.737,-2.0718;-.1996,-6.6753,-.4038;-1.2631,-6.6279,-.137;.3941,-6.8386,.5046;.1255,4.9396,-.5831;-.1891,5.2423,-1.9723;.1478,6.0346,.3768;-1.2332,5.0057,-2.2285;.4638,4.6827,-2.6521;-.7625,6.0695,.9944;1.0114,5.9524,1.0471;.2929,4.1027,1.9829;-.0367,-7.5028,-1.0961;.2347,6.9799,-.1603;-.0234,6.3051,-2.1539;-.2465,-.4645,2.4281;.2171,-5.4999,-1.0943; 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10.181818 9.063029 10.355034 9.712384 11.091817 5.150111 4.234149 4.895654 2.852664 4.845861 3.763270 5.841786 2.452251 4.135944 12.722905 12.735372 12.867332 1.455389 2.498036 0.000000 6.582379 7.399714 7.302451 8.682268 8.433617 6.526057 9.663818 9.025575 9.556961 8.612601 10.631071 5.225136 5.101365 4.227962 4.099669 6.080703 2.926415 4.698368 2.804579 2.443481 11.845290 11.790121 12.247821 2.135708 1.101236 3.111653 0.000000 6.505917 7.210987 6.887517 8.596046 7.978277 5.947914 9.504420 9.071902 9.235020 8.017704 10.539602 5.148897 5.112431 4.082258 4.145698 6.128316 2.762191 4.527921 2.764351 2.182863 11.567384 11.677523 11.927864 2.110819 1.096123 3.333947 1.778822 0.000000 6.524906 7.796921 8.221460 8.935802 9.570755 7.629108 10.200994 8.925370 10.495227 10.043187 11.051858 5.210398 4.210622 5.091934 2.914757 4.710364 4.084380 6.048882 2.794101 4.539240 12.819863 12.743888 12.960755 2.135016 3.120435 1.101098 3.401609 4.082463 0.000000 6.475354 7.719397 8.036785 8.931297 9.386995 7.349483 10.174406 8.994497 10.388790 9.796191 11.070274 5.166710 4.095879 5.132622 2.773501 4.547175 4.155889 6.144130 2.774500 4.685506 12.756057 12.827579 12.812295 2.112395 3.328920 1.096275 4.076024 3.961902 1.778782 0.000000 4.583470 5.942606 6.536535 7.022030 7.920528 6.070606 8.336155 6.957587 8.742185 8.513792 9.155379 3.426469 2.124398 3.865984 1.083533 2.419557 3.409835 4.947709 2.178212 4.326681 11.043682 11.046029 11.038691 2.704680 4.141617 2.516360 4.560797 4.676311 2.449975 2.185384 0.000000 7.493639 6.077575 5.636187 5.293816 4.364975 6.492560 3.911315 5.970138 3.268430 4.420833 3.644643 8.612518 9.904867 8.748648 11.062775 10.080906 10.036649 7.962747 11.163897 10.264713 1.091372 1.785931 1.785789 12.434532 12.750573 13.600995 12.594998 12.262653 13.736464 13.650571 12.003189 0.000000 7.556551 8.714299 8.890660 9.977631 10.193632 8.126393 11.165286 10.113594 11.271473 10.503080 12.096017 6.157966 5.305727 5.769558 3.924307 5.932866 4.529144 6.647780 3.349611 4.691400 13.647536 13.672581 13.826090 2.086079 2.545841 1.091100 3.208917 3.400796 1.777427 1.764826 3.587222 14.496593 0.000000 7.578090 8.484447 8.361731 9.826940 9.532627 7.488234 10.852058 10.160497 10.725434 9.662770 11.848081 6.156998 5.765393 5.308155 4.531565 6.657827 3.923808 5.919518 3.350041 3.583608 13.074157 13.117899 13.400937 2.086332 1.091243 2.550590 1.777582 1.765119 3.234626 3.388855 4.697341 13.821735 2.122908 0.000000 1.089675 2.135130 3.443720 2.609992 4.573884 3.822752 3.994163 2.353066 4.810861 5.542469 4.646897 2.131753 2.609147 3.444723 3.986802 2.350129 4.578870 3.829017 4.843746 5.521593 6.828698 6.758335 6.691194 6.201945 7.204884 6.828797 7.241576 7.268913 6.709993 6.686904 4.626560 7.876746 7.899197 8.178422 0.000000 5.647653 4.213193 3.631787 3.698898 2.348363 4.475854 2.456342 4.585884 1.365619 2.531809 2.752524 6.680214 8.000748 6.766774 9.112747 8.259031 8.046405 5.993691 9.173088 8.293150 1.423112 2.091808 2.091940 10.434830 10.764618 11.611534 10.649988 10.277256 11.782977 11.663028 10.073910 2.017345 12.497380 11.832697 6.165017 0.000000 1.5913306 0.1351038 0.1259846 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= 301 301 301 301 301 MxSgAt= 36 MxSgA2= 36. 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. NBasis= 306 RedAO= T EigKep= 4.00D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 301 301 301 301 301 MxSgAt= 36 MxSgA2= 36. 1 0.7793 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 C C C C C H C H C H H C C C C H C H C H C H H N C C H H H H H H H H H O 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 1 1 14 13 13 1 1 1 1 1 1 1 1 1 17 0.06605 -0.02747 0.01854 0.02295 -0.01288 -0.00245 -0.01304 -0.00266 0.01776 0.00111 0.00104 -0.02720 0.02063 0.01924 -0.01207 -0.00242 -0.01162 -0.00258 0.01460 0.00088 -0.00082 0.00064 0.00061 0.01555 -0.00184 -0.00166 0.00199 0.00121 0.00189 0.00141 0.00094 -0.00007 0.00001 0.00004 -0.00910 0.00833 74.25523 -30.88605 20.84577 25.80457 -14.47693 -10.95671 -14.66102 -11.91100 19.96654 4.94706 4.63040 -30.58247 23.19023 21.62478 -13.56872 -10.80004 -13.06217 -11.53334 16.41714 3.95561 -0.91863 2.84452 2.74801 5.02316 -2.06739 -1.86862 8.87492 5.40416 8.45398 6.30051 4.21098 -0.30973 0.05017 0.16509 -40.67464 -5.05082 26.49611 -11.02091 7.43829 9.20771 -5.16573 -3.90963 -5.23142 -4.25014 7.12456 1.76523 1.65224 -10.91259 8.27485 7.71626 -4.84166 -3.85372 -4.66091 -4.11538 5.85804 1.41146 -0.32779 1.01500 0.98056 1.79239 -0.73770 -0.66677 3.16679 1.92834 3.01659 2.24818 1.50258 -0.11052 0.01790 0.05891 -14.51372 -1.80226 24.76888 -10.30248 6.95340 8.60748 -4.82898 -3.65477 -4.89039 -3.97308 6.66012 1.65016 1.54453 -10.20122 7.73543 7.21325 -4.52604 -3.60251 -4.35707 -3.84711 5.47617 1.31945 -0.30642 0.94883 0.91664 1.67554 -0.68961 -0.62330 2.96036 1.80263 2.81994 2.10163 1.40463 -0.10331 0.01674 0.05507 -13.56760 -1.68477 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 0.609501 -0.078675 0.088774 0.126774 -0.052772 -0.001931 -0.055441 -0.003474 0.139373 -0.002457 -0.002463 -0.094206 0.144908 0.140416 -0.063112 -0.004292 -0.053663 -0.003227 0.147171 -0.002831 -0.002038 -0.000464 -0.001402 0.180045 -0.003034 -0.003014 -0.000682 -0.001695 -0.001334 -0.001191 -0.002892 -0.001079 -0.001352 -0.001330 -0.004299 0.126848 -0.314669 0.052757 -0.070822 -0.074168 0.036486 0.001762 0.034565 -0.006204 -0.082549 0.004172 0.001566 0.054289 -0.069885 -0.077817 0.033552 -0.005702 0.031558 0.000221 -0.071410 0.003792 0.003124 0.001506 0.001929 -0.091391 -0.000756 0.002900 -0.000542 -0.000865 0.001374 0.000888 0.001647 0.002319 0.002857 0.000557 -0.037026 -0.077473 -0.294833 0.025918 -0.017952 -0.052606 0.016286 0.000170 0.020876 0.009679 -0.056823 -0.001715 0.000896 0.039917 -0.075023 -0.062599 0.029560 0.009995 0.022105 0.003005 -0.075761 -0.000961 -0.001086 -0.001041 -0.000527 -0.088654 0.003790 0.000114 0.001224 0.002560 -0.000040 0.000304 0.001246 -0.001240 -0.001505 0.000772 0.041325 -0.049375 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 0.025647 0.010884 -0.028430 -0.045564 0.011532 0.004141 0.008597 -0.000166 -0.026552 0.000964 -0.000673 0.009404 -0.037688 -0.024419 0.005102 -0.000528 0.008271 0.002266 -0.015438 0.000746 0.001172 0.001465 -0.000102 -0.002056 -0.000239 0.000417 -0.000489 0.000224 -0.000750 0.001061 -0.000036 0.000287 0.000179 -0.000220 0.001730 -0.022511 0.106326 -0.046769 0.096812 0.087851 -0.034103 -0.002893 -0.033999 -0.003789 0.086448 -0.000531 -0.001214 0.018040 -0.031892 -0.063040 0.009420 0.000129 0.011869 0.002270 -0.024814 0.000423 -0.000674 -0.000485 -0.000017 -0.039322 0.001013 0.000508 0.001580 -0.000358 -0.000684 0.000870 0.000346 0.000103 -0.000037 0.000227 -0.005090 0.085797 0.002706 0.013069 -0.015820 -0.018790 0.005415 -0.006319 0.007785 -0.001829 -0.007748 -0.000203 0.002814 -0.009314 0.006171 0.006162 -0.004220 0.000886 -0.001430 0.007898 -0.000275 0.000500 -0.001201 -0.000543 -0.001250 -0.000594 -0.001941 0.002821 -0.001187 -0.000792 0.001599 0.001716 -0.002774 0.000318 0.000786 -0.002315 -0.002744 -0.012555 -0.031 0.9991 0.0291 -0.1143 -0.0325 0.9929 0.993 0.0275 0.1152 -0.3154 -0.3072 0.6225 -42.322 -41.218 83.539 -15.102 -14.707 29.809 -14.117 -13.749 27.866 1 C 13 0.9276 -0.0982 0.3604 -0.3614 -0.4805 0.7991 -0.0947 0.8715 0.4812 -0.098 0.0392 0.0588 -13.151 5.262 7.889 -4.693 1.877 2.815 -4.387 1.755 2.632 2 C 13 0.4068 0.7882 -0.4618 -0.3292 0.598 0.7308 0.8522 -0.1452 0.5027 -0.0762 -0.0745 0.1507 -10.229 -9.998 20.227 -3.65 -3.567 7.217 -3.412 -3.335 6.747 3 C 13 -0.3706 0.0385 0.928 0.1961 0.9799 0.0377 0.9078 -0.196 0.3707 -0.0885 -0.084 0.1725 -11.872 -11.273 23.145 -4.236 -4.023 8.259 -3.96 -3.76 7.72 4 C 13 0.918 -0.1205 0.3778 -0.3882 -0.0793 0.9182 0.0807 0.9895 0.1196 -0.0683 0.0302 0.0381 -9.168 4.058 5.11 -3.271 1.448 1.823 -3.058 1.353 1.705 5 C 13 -0.313 0.7142 0.6261 0.8607 -0.0654 0.5049 0.4016 0.6969 -0.5942 -0.0056 -0.0039 0.0095 -2.984 -2.104 5.088 -1.065 -0.751 1.815 -0.995 -0.702 1.697 6 H 1 0.928 -0.1034 0.358 -0.3411 -0.6222 0.7046 -0.1498 0.776 0.6127 -0.0695 0.0305 0.0391 -9.328 4.088 5.24 -3.329 1.459 1.87 -3.112 1.364 1.748 7 C 13 0.2554 0.9523 0.1668 0.9331 -0.2879 0.2153 -0.253 -0.1007 0.9622 -0.0066 -0.0043 0.0109 -3.505 -2.293 5.798 -1.251 -0.818 2.069 -1.169 -0.765 1.934 8 H 1 -0.3631 -0.3955 0.8436 -0.0488 0.9123 0.4067 0.9305 -0.1065 0.3506 -0.0904 -0.0846 0.175 -12.131 -11.35 23.481 -4.329 -4.05 8.379 -4.046 -3.786 7.832 9 C 13 0.9036 -0.1126 0.4133 -0.4033 0.1011 0.9095 0.1442 0.9885 -0.046 -0.0028 -0.0015 0.0043 -1.505 -0.802 2.306 -0.537 -0.286 0.823 -0.502 -0.267 0.769 10 H 1 0.9259 -0.0919 0.3665 0.3263 0.6835 -0.6529 -0.1905 0.7241 0.6629 -0.0029 -0.0014 0.0043 -1.535 -0.77 2.304 -0.548 -0.275 0.822 -0.512 -0.257 0.769 11 H 1 0.9884 -0.0696 -0.1347 0.1515 0.4328 0.8887 0.0036 0.8988 -0.4383 -0.0973 0.0385 0.0589 -13.06 5.161 7.9 -4.66 1.841 2.819 -4.356 1.721 2.635 12 C 13 0.0998 -0.2251 0.9692 0.193 0.96 0.2031 0.9761 -0.1667 -0.1393 -0.0797 -0.0762 0.1559 -10.7 -10.219 20.92 -3.818 -3.647 7.465 -3.569 -3.409 6.978 13 C 13 0.2693 0.6771 0.6848 -0.1127 0.7284 -0.6759 0.9564 -0.1048 -0.2725 -0.0813 -0.0798 0.1611 -10.909 -10.702 21.611 -3.893 -3.819 7.712 -3.639 -3.57 7.209 14 C 13 0.9932 -0.0562 -0.1021 0.1162 0.5402 0.8335 -0.0084 0.8397 -0.543 -0.0644 0.0281 0.0362 -8.638 3.776 4.862 -3.082 1.347 1.735 -2.881 1.26 1.622 15 C 13 0.3107 0.9489 -0.0553 0.9505 -0.3106 0.0108 0.0069 0.0559 0.9984 -0.0059 -0.0041 0.01 -3.162 -2.198 5.36 -1.128 -0.784 1.912 -1.055 -0.733 1.788 16 H 1 0.984 -0.0951 -0.1507 0.1532 0.0191 0.988 0.0911 0.9953 -0.0333 -0.0563 0.0239 0.0324 -7.552 3.21 4.343 -2.695 1.145 1.55 -2.519 1.071 1.449 17 C 13 -0.107 0.7751 -0.6227 0.9676 -0.0628 -0.2445 0.2286 0.6287 0.7433 -0.0064 -0.0039 0.0104 -3.434 -2.106 5.54 -1.225 -0.751 1.977 -1.145 -0.703 1.848 18 H 1 0.1236 0.2834 0.951 0.0346 0.9565 -0.2895 0.9917 -0.0687 -0.1085 -0.0791 -0.0719 0.151 -10.61 -9.646 20.257 -3.786 -3.442 7.228 -3.539 -3.218 6.757 19 C 13 0.9789 -0.0944 -0.1813 0.1685 -0.1294 0.9772 0.1157 0.9871 0.1108 -0.003 -0.001 0.0039 -1.591 -0.509 2.1 -0.568 -0.182 0.749 -0.531 -0.17 0.7 20 H 1 0.9273 -0.1186 0.3549 -0.3018 0.3239 0.8967 0.2213 0.9386 -0.2646 -0.0024 -0.0013 0.0037 -0.328 -0.174 0.502 -0.117 -0.062 0.179 -0.109 -0.058 0.167 21 C 13 0.7335 -0.2531 0.6308 -0.492 0.4425 0.7497 0.4689 0.8603 -0.2001 -0.0014 -0.001 0.0024 -0.74 -0.557 1.297 -0.264 -0.199 0.463 -0.247 -0.186 0.433 22 H 1 0.9883 0.079 0.1302 -0.1506 0.3788 0.9132 -0.0228 0.9221 -0.3862 -0.0014 -0.001 0.0025 -0.754 -0.556 1.31 -0.269 -0.199 0.467 -0.251 -0.186 0.437 23 H 1 0.1385 0.2704 0.9527 -0.0317 0.9627 -0.2687 0.9899 -0.007 -0.1419 -0.0945 -0.0912 0.1857 -3.646 -3.516 7.162 -1.301 -1.255 2.556 -1.216 -1.173 2.389 24 N 14 0.9884 -0.0227 -0.1499 0.0721 0.94 0.3334 0.1334 -0.3403 0.9308 -0.0032 -0.0015 0.0046 -0.427 -0.196 0.623 -0.152 -0.07 0.222 -0.142 -0.065 0.208 25 C 13 0.9865 0.0082 -0.1634 0.1425 -0.5344 0.8331 0.0805 0.8452 0.5284 -0.0031 -0.0016 0.0047 -0.415 -0.216 0.631 -0.148 -0.077 0.225 -0.138 -0.072 0.211 26 C 13 0.8019 -0.2403 -0.547 0.3999 0.896 0.1927 0.4438 -0.3733 0.8146 -0.0016 -0.001 0.0026 -0.861 -0.542 1.403 -0.307 -0.193 0.501 -0.287 -0.181 0.468 27 H 1 0.9775 -0.2066 0.0432 0.1915 0.954 0.2307 -0.0889 -0.2172 0.9721 -0.0018 -0.001 0.0028 -0.938 -0.539 1.478 -0.335 -0.193 0.527 -0.313 -0.18 0.493 28 H 1 0.9324 0.0415 0.3591 -0.2674 -0.5892 0.7624 -0.2432 0.8069 0.5383 -0.0016 -0.001 0.0027 -0.87 -0.553 1.423 -0.31 -0.197 0.508 -0.29 -0.184 0.475 29 H 1 0.9453 -0.2713 -0.1814 -0.0339 -0.6344 0.7722 0.3245 0.7238 0.6089 -0.0017 -0.0011 0.0028 -0.887 -0.61 1.497 -0.317 -0.218 0.534 -0.296 -0.204 0.5 30 H 1 0.9893 -0.0697 -0.1281 0.1412 0.6792 0.7202 -0.0368 0.7306 -0.6818 -0.0029 -0.0013 0.0042 -1.566 -0.695 2.261 -0.559 -0.248 0.807 -0.522 -0.232 0.754 31 H 1 -0.3648 -0.0527 0.9296 0.9272 -0.1118 0.3575 0.0851 0.9923 0.0896 -0.0013 -0.0011 0.0024 -0.693 -0.573 1.266 -0.247 -0.204 0.452 -0.231 -0.191 0.422 32 H 1 0.2208 -0.1757 0.9594 0.9746 4.0E-4 -0.2242 0.039 0.9844 0.1713 -0.0017 -0.0013 0.003 -0.884 -0.717 1.601 -0.316 -0.256 0.571 -0.295 -0.239 0.534 33 H 1 0.0087 0.7237 0.6901 0.9973 0.0439 -0.0585 0.0727 -0.6887 0.7214 -0.0017 -0.0014 0.003 -0.882 -0.722 1.603 -0.315 -0.257 0.572 -0.294 -0.241 0.535 34 H 1 -0.0476 0.9984 0.0318 0.9927 0.0437 0.1122 -0.1106 -0.0369 0.9932 -0.0372 -0.0048 0.042 -19.846 -2.56 22.406 -7.082 -0.913 7.995 -6.62 -0.854 7.474 35 H 1 -2.67353517e-01 8.95233250e-01 -1.99054036e-02 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 6 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 6 1 1 7 6 6 1 1 1 1 1 1 1 1 1 8 0.000001228 -0.000167537 -0.000331035 -0.000003102 -0.000037481 0.000171353 -0.000149898 -0.000391454 0.000081698 0.000124031 0.000072622 -0.000309042 -0.000063617 0.000169665 0.000219213 0.000041309 0.000039376 0.000149504 0.000155252 0.000315721 -0.000294855 -0.000015987 0.000081585 0.000007894 -0.000060780 0.000343340 0.000262339 -0.000045228 -0.000140666 0.000085268 -0.000021282 -0.000056127 0.000027705 0.000007197 0.000379469 0.000004901 -0.000076970 -0.000205548 -0.000425739 0.000039583 0.000003864 0.000284337 -0.000078551 -0.000001233 -0.000641980 0.000025488 -0.000048935 -0.000028039 0.000120401 0.000389290 0.000612405 -0.000065999 -0.000046301 0.000147578 -0.000122449 -0.001830398 0.000620304 0.000001933 0.000007372 -0.000042799 0.000444477 0.001319341 -0.000722392 -0.000207616 -0.000025050 0.000065249 0.000099872 -0.000064676 0.000194442 0.000196093 0.001798096 -0.000616140 0.000057584 -0.000253763 0.000870989 -0.000139054 -0.000726618 -0.000547787 -0.000165104 -0.000031274 -0.000119884 0.000075900 -0.000028767 -0.000021630 -0.000120035 0.000054336 0.000154955 0.000099410 -0.000011196 0.000023699 0.000033989 0.000025853 0.000016263 0.000026210 -0.000031161 -0.000080961 0.000046405 0.000164906 -0.000051040 0.000038677 0.000180134 -0.000068808 -0.000004483 0.000019573 -0.000018718 -0.000294885 -0.001266358 0.000320753 0.001830398 0.000385816 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7792 0.7791 0.7792 0.7792 0.7792 0.7792 0.7792 0.7792 open 1 1 1 -750.505559553292 -750.505563549255 -0.000003995963 -750.505563594103 -0.000000044849 -750.505563598844 -0.000000004741 -750.505563600564 -0.000000001719 -750.505563600618 -0.000000000054 -750.505563600676 -0.000000000058 -750.505563600682 -0.000000000005 -750.505563600677 0.000000000005 -750.505563601 9 0.7792 7.432434326788e+02 -4.086746872357e+03 1.420378117436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=2221345270. IVT= 556390 IEndB= 556390 NGot= 5502926848 MDV= 3296048647 LenX= 3296048647 LenY= 3295954570 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7792 (Enter /mnt/data/applications/G09/g09/l716.exe) 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 C C C C C H C H C H H C C C C H C H C H C H H N C C H H H H H H H H H O 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 1 1 14 13 13 1 1 1 1 1 1 1 1 1 17 0.06641 -0.02754 0.01855 0.02315 -0.01284 -0.00244 -0.01299 -0.00267 0.01772 0.00111 0.00103 -0.02725 0.02079 0.01925 -0.01203 -0.00241 -0.01164 -0.00257 0.01464 0.00090 -0.00082 0.00064 0.00062 0.01569 -0.00168 -0.00149 0.00195 0.00116 0.00186 0.00135 0.00094 -0.00007 0.00001 0.00003 -0.00917 0.00828 74.65476 -30.96386 20.85391 26.03050 -14.43974 -10.91675 -14.60149 -11.92002 19.92493 4.98086 4.62189 -30.63699 23.37523 21.64350 -13.52621 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0.55342 0.55819 0.56966 0.57611 0.58179 0.58297 0.59263 0.59674 0.59975 0.60103 0.60923 0.61146 0.61573 0.62235 0.63340 0.64489 0.65528 0.66836 0.67662 0.69322 0.69711 0.71469 0.72174 0.74396 0.74694 0.75624 0.79204 0.79323 0.80897 0.81224 0.83069 0.83667 0.84148 0.84387 0.84851 0.85995 0.86157 0.86522 0.87102 0.87959 0.89353 0.90216 0.90806 0.91637 0.92981 0.93800 0.94570 0.95166 0.95682 0.96904 0.97392 0.98431 0.99368 1.00782 1.01081 1.01890 1.03165 1.04767 1.05383 1.06668 1.09473 1.10739 1.12810 1.14437 1.17357 1.18741 1.18840 1.20062 1.21916 1.24111 1.26547 1.27084 1.29426 1.32369 1.32840 1.35333 1.37521 1.38430 1.39573 1.41974 1.43104 1.44868 1.45481 1.47147 1.47382 1.48102 1.49809 1.51311 1.52567 1.52937 1.53163 1.54425 1.59677 1.60916 1.65640 1.69367 1.76443 1.77662 1.79764 1.82052 1.83734 1.85619 1.85902 1.86526 1.88301 1.89641 1.90190 1.91881 1.92542 1.92989 1.95815 1.96996 1.97519 1.98807 2.00122 2.01556 2.02413 2.03224 2.06036 2.06869 2.07480 2.10399 2.10858 2.11354 2.12795 2.13874 2.15273 2.15627 2.15734 2.16057 2.21354 2.23301 2.23669 2.25081 2.25620 2.28975 2.30158 2.31600 2.32061 2.32749 2.34059 2.35692 2.37907 2.40049 2.41377 2.44612 2.51252 2.52257 2.55167 2.56290 2.56819 2.58882 2.59992 2.63366 2.65611 2.66670 2.67498 2.68261 2.69826 2.72830 2.77642 2.80993 2.82325 2.85069 2.90015 2.92429 2.95160 2.99067 2.99871 3.11857 3.18853 3.25391 3.42219 3.43292 4.04850 4.05375 4.08845 4.10594 4.12373 4.13094 4.15231 4.20311 4.25670 4.27132 4.31773 4.34203 4.34483 4.36540 4.44785 4.54531 4.72824 4.80588 -2.83386949e-01 8.67692235e-01 -2.13488842e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7203 2.2055 -0.0543 2.3207 -111.2065 -61.3101 -98.9436 3.6218 -0.5446 -8.4855 -20.7198 29.1766 -8.4569 3.6218 -0.5446 -8.4855 0.7129 6.0609 -0.8947 -24.6025 -6.6489 -3.6740 -0.4386 17.8680 4.0431 8.2485 -194.6015 -7413.8601 -891.5289 -17.8942 24.7704 130.6296 -167.3468 14.7839 10.3778 -1728.6550 -192.2473 -1728.7312 15.8241 21.0046 0.7059 0 -750.5055636 0.779195 0. 0.750749 5.038E-9 1.064E-5 -15.4046301,21.6921038,-6.2874737,2.6926996,-0.4048872,-6.3087576 C01 [X(C16H18N1O1)] -0.2833869 0.8676922 -0.0213489 0.000001814 -0.000008919 -0.000003664 0.000002591 0.000014706 0.000005549 0.000000243 -0.000000260 -0.000010149 -0.000000529 -0.000010513 0.000006855 -0.000000149 -0.000001942 -0.000006128 -0.000001561 -0.000002377 -0.000002155 -0.000005007 -0.000005742 0.000007936 0.000004243 0.000000116 0.000000479 0.000003786 0.000016107 -0.000002873 -0.000003575 0.000000080 -0.000004143 0.000002747 0.000003073 -0.000001381 0.000001764 -0.000001443 -0.000003420 0.000004436 0.000002801 0.000011213 -0.000001370 -0.000008817 -0.000001286 0.000004425 0.000011248 0.000004867 0.000003850 -0.000001557 -0.000000053 -0.000002469 0.000016677 -0.000008399 -0.000002547 0.000003069 -0.000000093 0.000003667 -0.000033619 0.000003553 -0.000003567 -0.000004346 0.000005045 0.000016391 0.000037905 -0.000030101 -0.000004709 -0.000007695 0.000003678 -0.000002681 -0.000007815 0.000001619 -0.000008770 0.000046856 -0.000010568 0.000008685 -0.000009295 0.000031361 0.000003089 -0.000029346 -0.000017138 -0.000005201 0.000003362 -0.000001144 -0.000004998 0.000003564 -0.000003351 0.000001312 0.000004217 0.000004978 0.000002064 0.000002359 0.000002971 0.000001992 -0.000002402 0.000000243 -0.000004662 -0.000005075 0.000000869 0.000001211 0.000003853 0.000003012 -0.000003081 0.000002901 -0.000001572 0.000001886 -0.000000807 0.000001492 -0.000015321 -0.000030925 0.000011897 222.17729999999997 AuxInfo=1/0/N:25,26,21,13,14,3,4,15,17,5,7,1,12,2,19,9,24,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHNCCHHHHHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s19;s24;s24;s25;s25;s26;s26;s15;s21;s26;s25;s1;s9s21;/rC:-.1239,-.4162,1.3594;-.0301,-1.6912,.7078;.504,-1.9027,-.5949;-.4452,-2.8532,1.4082;.5737,-3.1668,-1.155;.9109,-1.0657,-1.1503;-.3818,-4.1263,.8526;-.8412,-2.7422,2.4151;.1218,-4.2934,-.4466;.9943,-3.3149,-2.1454;-.7235,-4.9757,1.4332;-.0734,.9043,.815;.1128,2.0089,1.6916;-.2534,1.2386,-.5548;.1709,3.3167,1.2469;.2238,1.8155,2.7566;-.2017,2.5453,-1.0112;-.4926,.4585,-1.2687;.0392,3.631,-.1312;-.3709,2.7254,-2.0662;-.2021,-6.6639,-.4202;-1.2698,-6.6145,-.1694;.3763,-6.835,.4971;.1359,4.933,-.5914;-.2071,5.2309,-1.9739;.1542,6.0297,.3653;-1.2575,4.9979,-2.2086;.4296,4.666,-2.6645;-.7575,6.0669,.9817;1.0166,5.9498,1.0374;.3192,4.1039,1.9766;-.0317,-7.4894,-1.1136;.243,6.9741,-.1739;-.04,6.2924,-2.1643;-.2553,-.4634,2.4401;.2294,-5.4891,-1.0976; Gaussian 09 GINC-KIMIK2175 EGARCIAP Opt freq EM64L-G09RevD.01 UB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.17729999999997 AuxInfo=1/0/N:25,26,21,13,14,3,4,15,17,5,7,1,12,2,19,9,24,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHNCCHHHHHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s19;s24;s24;s25;s25;s26;s26;s15;s21;s26;s25;s1;s9s21;/rC:-.1239,-.4162,1.3594;-.0301,-1.6912,.7078;.504,-1.9027,-.5949;-.4452,-2.8532,1.4082;.5737,-3.1668,-1.155;.9109,-1.0657,-1.1503;-.3818,-4.1263,.8526;-.8412,-2.7422,2.4151;.1218,-4.2934,-.4466;.9943,-3.3149,-2.1454;-.7235,-4.9757,1.4332;-.0734,.9043,.815;.1128,2.0088,1.6916;-.2534,1.2386,-.5548;.1709,3.3167,1.2469;.2238,1.8155,2.7566;-.2017,2.5453,-1.0112;-.4926,.4585,-1.2687;.0392,3.631,-.1312;-.3709,2.7254,-2.0662;-.2021,-6.6639,-.4202;-1.2698,-6.6145,-.1694;.3763,-6.835,.4971;.1359,4.933,-.5914;-.2071,5.2309,-1.9739;.1542,6.0297,.3653;-1.2575,4.9979,-2.2086;.4296,4.666,-2.6645;-.7575,6.0669,.9817;1.0166,5.9498,1.0374;.3192,4.1039,1.9766;-.0317,-7.4894,-1.1136;.243,6.9741,-.1739;-.04,6.2924,-2.1643;-.2553,-.4634,2.4401;.2294,-5.4891,-1.0976; Opt freq Redundant internal coordinates found in file. 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 1 1 14 12 12 1 1 1 1 1 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 1 1 2 0 0 1 1 1 1 1 1 1 1 1 0 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-10634.chk" Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 24 24 25 25 25 26 26 26 2 12 35 3 4 5 6 7 8 9 10 9 11 36 13 14 15 16 17 18 19 31 19 20 24 22 23 32 36 25 26 27 28 34 29 30 33 1.4349 1.4292 1.0897 1.4238 1.4189 1.3844 1.0838 1.3905 1.0876 1.4055 1.0861 1.4033 1.0841 1.3656 1.4223 1.4215 1.3826 1.0881 1.3851 1.0842 1.4196 1.0835 1.4181 1.0836 1.3844 1.0979 1.0979 1.0914 1.4231 1.4552 1.4554 1.1012 1.0961 1.0912 1.1011 1.0963 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 32 19 19 25 24 24 24 27 27 28 24 24 24 29 29 30 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 12 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 36 36 13 14 14 15 16 16 17 18 18 19 31 31 19 20 20 17 24 24 23 32 36 32 36 36 25 26 26 27 28 34 28 34 34 29 30 33 30 33 33 21 130.2213 114.815 114.9637 124.891 118.9789 116.0839 121.655 119.667 118.6149 122.6318 118.6775 118.6854 120.7839 120.8607 118.3474 119.691 119.2667 121.0423 119.1146 115.8648 125.0159 119.17 125.4398 115.3317 122.8104 118.5927 118.5943 122.3182 119.5575 118.0421 121.1805 118.4485 120.371 121.6123 118.1483 120.2285 116.6582 121.6294 121.7119 109.1754 109.3269 111.4962 109.3138 111.5069 105.9449 119.4631 119.4117 118.2413 112.5834 110.8676 109.1962 108.0993 108.3403 107.5999 112.5232 110.9746 109.1734 108.0948 108.3468 107.5732 118.168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 12 35 35 2 2 35 35 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 31 31 14 14 20 20 15 15 17 17 22 23 32 19 19 19 26 26 26 19 19 19 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 36 36 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 36 36 36 25 25 25 25 25 25 26 26 26 26 26 26 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 36 7 36 5 36 5 36 21 21 15 16 15 16 17 18 17 18 19 31 19 31 19 20 19 20 17 24 17 24 15 24 15 24 25 26 25 26 9 9 9 27 28 34 27 28 34 29 30 33 29 30 33 18.535 -164.0391 -161.5317 15.8941 -165.8782 17.0394 14.1886 -162.8938 179.3784 2.3068 1.8856 -175.1861 -179.7059 1.1413 -2.0566 178.7906 -0.3337 -179.2859 176.7678 -2.1844 0.6528 -179.3527 179.8055 -0.2 -1.1646 179.5788 177.8135 -1.4432 1.006 -179.8107 -178.9884 0.1949 179.4105 0.2034 -179.8987 0.7014 -2.5284 178.0717 179.4675 2.8294 2.286 -174.3521 0.2995 -179.7595 179.6995 -0.3595 0.1756 -178.6205 176.8624 -1.9337 2.2163 -178.0339 -177.7235 2.0263 -2.4523 177.7981 176.3191 -3.4304 -170.6486 -10.1979 9.0886 169.5392 60.9773 -61.3412 179.823 61.4939 -59.7471 -178.1307 -99.1841 139.5749 21.1914 -60.1731 61.0968 179.4978 100.515 -138.2151 -19.8141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00082 0.00172 0.00395 0.00508 0.00670 0.01092 0.01273 0.01288 0.01421 0.01566 0.01619 0.01697 0.01743 0.01831 0.01932 0.02074 0.02101 0.02147 0.02246 0.02394 0.02438 0.02486 0.02535 0.02588 0.02665 0.02732 0.02913 0.06432 0.06459 0.06535 0.06612 0.09052 0.09072 0.11278 0.11835 0.11947 0.12128 0.12289 0.12365 0.12887 0.12900 0.13201 0.13387 0.13500 0.13619 0.16533 0.17024 0.17241 0.17284 0.18222 0.18295 0.18572 0.18689 0.18862 0.18960 0.19302 0.19520 0.19817 0.20234 0.20939 0.21860 0.24009 0.27575 0.28434 0.29821 0.31802 0.31991 0.32252 0.32964 0.33003 0.33254 0.33327 0.33472 0.34702 0.34796 0.34860 0.35249 0.35460 0.35624 0.35749 0.35870 0.36155 0.36374 0.36531 0.36752 0.36846 0.37469 0.37649 0.39282 0.39489 0.40875 0.41281 0.41731 0.43118 0.44325 0.45342 0.50058 0.50348 0.51138 0.52741 0.53237 0.54667 Angle between quadratic step and forces= 70.34 degrees. 1 2 0.00060699 0.00000014 0.00000009 0.00000000 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 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 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 2.71158 2.70070 2.05919 2.69054 2.68127 2.61607 2.04811 2.62773 2.05531 2.65592 2.05245 2.65194 2.04866 2.58065 2.68783 2.68626 2.61281 2.05612 2.61740 2.04875 2.68260 2.04758 2.67986 2.04766 2.61610 2.07470 2.07471 2.06239 2.68929 2.74998 2.75029 2.08103 2.07137 2.06215 2.08077 2.07166 2.06188 2.27279 2.00390 2.00649 2.17976 2.07657 2.02605 2.12328 2.08858 2.07022 2.14033 2.07131 2.07145 2.10808 2.10942 2.06555 2.08900 2.08160 2.11259 2.07894 2.02222 2.18194 2.07991 2.18934 2.01292 2.14345 2.06983 2.06986 2.13486 2.08667 2.06022 2.11500 2.06732 2.10087 2.12253 2.06208 2.09838 2.03607 2.12283 2.12427 1.90547 1.90811 1.94598 1.90789 1.94616 1.84909 2.08503 2.08413 2.06370 1.96495 1.93501 1.90583 1.88669 1.89090 1.87797 1.96390 1.93687 1.90543 1.88661 1.89101 1.87751 2.06242 0.32350 -2.86302 -2.81926 0.27740 -2.89512 0.29739 0.24764 -2.84303 3.13074 0.04026 0.03291 -3.05757 -3.13646 0.01992 -0.03589 3.12049 -0.00582 -3.12913 3.08518 -0.03813 0.01139 -3.13029 3.13820 -0.00349 -0.02033 3.13424 3.10343 -0.02519 0.01756 -3.13829 -3.12394 0.00340 3.13130 0.00355 -3.13982 0.01224 -0.04413 3.10794 3.13230 0.04938 0.03990 -3.04302 0.00523 -3.13740 3.13635 -0.00627 0.00307 -3.11752 3.08683 -0.03375 0.03868 -3.10728 -3.10186 0.03537 -0.04280 3.10316 3.07735 -0.05987 -2.97838 -0.17799 0.15863 2.95902 1.06425 -1.07061 3.13850 1.07327 -1.04278 -3.10897 -1.73109 2.43604 0.36986 -1.05022 1.06634 3.13283 1.75432 -2.41231 -0.34582 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00003 0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00004 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00006 0.00002 0.00002 0.00001 -0.00012 -0.00009 -0.00009 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00014 -0.00007 -0.00008 0.00008 -0.00006 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00007 0.00007 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00004 0.00003 -0.00004 0.00001 -0.00008 -0.00007 0.00008 -0.00006 0.00008 0.00006 0.00004 0.00002 0.00005 0.00005 0.00005 0.00002 -0.00003 -0.00006 -0.00004 0.00005 0.00005 0.00003 -0.00003 -0.00005 -0.00004 0.00008 -0.00050 -0.00047 -0.00045 -0.00042 -0.00010 -0.00011 -0.00015 -0.00016 0.00003 0.00005 0.00000 0.00002 -0.00004 -0.00005 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00004 -0.00022 -0.00024 -0.00006 -0.00008 -0.00004 -0.00006 0.00006 0.00008 0.00005 0.00008 -0.00002 -0.00005 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00008 0.00002 0.00011 0.00006 -0.00007 -0.00002 -0.00009 -0.00003 -0.00020 0.00014 -0.00026 0.00008 0.00018 0.00017 0.00018 0.00027 0.00024 0.00025 -0.00007 -0.00009 -0.00009 -0.00030 -0.00028 -0.00028 0.00004 0.00006 0.00006 -0.00004 0.00002 0.00001 0.00003 0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00004 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00006 0.00002 0.00002 0.00001 -0.00012 -0.00009 -0.00009 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00014 -0.00007 -0.00008 0.00008 -0.00006 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00007 0.00007 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00004 0.00003 -0.00004 0.00001 -0.00008 -0.00007 0.00008 -0.00006 0.00008 0.00006 0.00004 0.00002 0.00005 0.00005 0.00005 0.00002 -0.00003 -0.00006 -0.00004 0.00005 0.00005 0.00003 -0.00003 -0.00005 -0.00004 0.00008 -0.00050 -0.00047 -0.00045 -0.00042 -0.00010 -0.00011 -0.00015 -0.00016 0.00003 0.00005 0.00000 0.00002 -0.00004 -0.00005 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00004 -0.00022 -0.00024 -0.00006 -0.00008 -0.00004 -0.00006 0.00006 0.00008 0.00005 0.00008 -0.00002 -0.00005 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00008 0.00002 0.00011 0.00006 -0.00007 -0.00002 -0.00009 -0.00003 -0.00020 0.00014 -0.00026 0.00008 0.00018 0.00017 0.00018 0.00027 0.00024 0.00025 -0.00007 -0.00009 -0.00009 -0.00030 -0.00028 -0.00028 0.00004 0.00006 0.00006 2.71154 2.70073 2.05919 2.69057 2.68132 2.61608 2.04810 2.62772 2.05531 2.65591 2.05245 2.65196 2.04865 2.58068 2.68786 2.68626 2.61281 2.05612 2.61744 2.04875 2.68261 2.04757 2.67984 2.04765 2.61616 2.07472 2.07473 2.06241 2.68917 2.74989 2.75019 2.08105 2.07138 2.06216 2.08079 2.07167 2.06189 2.27293 2.00383 2.00642 2.17984 2.07651 2.02603 2.12328 2.08861 2.07020 2.14034 2.07129 2.07146 2.10807 2.10942 2.06555 2.08898 2.08161 2.11259 2.07897 2.02221 2.18192 2.07984 2.18941 2.01292 2.14345 2.06982 2.06987 2.13485 2.08670 2.06019 2.11498 2.06732 2.10089 2.12252 2.06205 2.09842 2.03610 2.12279 2.12428 1.90539 1.90804 1.94606 1.90782 1.94624 1.84914 2.08506 2.08415 2.06375 1.96500 1.93506 1.90586 1.88666 1.89084 1.87793 1.96395 1.93692 1.90546 1.88658 1.89096 1.87747 2.06250 0.32300 -2.86349 -2.81971 0.27699 -2.89522 0.29728 0.24749 -2.84319 3.13077 0.04031 0.03291 -3.05755 -3.13650 0.01987 -0.03590 3.12047 -0.00582 -3.12914 3.08516 -0.03816 0.01140 -3.13030 3.13822 -0.00348 -0.02032 3.13422 3.10344 -0.02520 0.01755 -3.13827 -3.12393 0.00344 3.13109 0.00331 -3.13988 0.01216 -0.04417 3.10787 3.13236 0.04947 0.03995 -3.04294 0.00521 -3.13745 3.13634 -0.00631 0.00307 -3.11750 3.08682 -0.03375 0.03876 -3.10725 -3.10175 0.03542 -0.04287 3.10314 3.07726 -0.05990 -2.97858 -0.17784 0.15836 2.95910 1.06444 -1.07043 3.13868 1.07354 -1.04254 -3.10872 -1.73115 2.43595 0.36977 -1.05052 1.06607 3.13255 1.75436 -2.41224 -0.34576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.002182 0.000607 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.773344e-08 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0298498950 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion PMMA 3.900000 2.222000 0.000000 1.434905 0.000000 2.534425 1.423772 0.000000 2.458638 1.418865 2.411797 0.000000 3.791430 2.452017 1.384364 2.776100 0.000000 2.791255 2.174698 1.083811 3.402945 2.127968 0.000000 3.753498 2.464668 2.797131 1.390537 2.421569 3.879382 0.000000 2.653211 2.162683 3.402077 1.087625 3.863673 4.311874 2.137382 0.000000 4.284294 2.850890 2.425560 2.415808 1.405453 3.396436 1.403347 3.394567 0.000000 4.683627 3.439012 2.153744 3.861784 1.086108 2.460882 3.396999 4.949235 2.145813 0.000000 4.599352 3.434351 3.881055 2.140753 3.413732 4.963180 1.084105 2.442605 2.171111 4.302925 0.000000 1.429151 2.598051 3.193878 3.822187 4.568802 2.951682 5.040217 4.055440 5.352221 5.263632 5.947998 0.000000 2.459073 3.831231 4.547699 4.902180 5.924783 4.262181 6.212002 4.899594 6.655120 6.621301 7.039142 1.422337 0.000000 2.533599 3.198065 3.231593 4.542388 4.522375 2.649527 5.547929 5.001245 5.545763 4.982044 6.541402 1.421505 2.402885 0.000000 3.746196 5.040834 5.544901 6.202732 6.925865 5.049736 7.473957 6.252971 7.796453 7.494250 8.342562 2.462918 1.382640 2.782969 0.000000 2.655826 4.069233 5.013608 4.905372 6.344017 4.902772 6.268773 4.692937 6.898552 7.137505 6.983469 2.165222 1.088054 3.394989 2.129687 0.000000 3.794169 4.575153 4.522866 5.920881 5.766292 3.781088 6.929396 6.332908 6.869593 6.087578 7.925394 2.458519 2.773371 1.385071 2.415101 3.861271 0.000000 2.794262 2.956641 2.650027 4.258628 3.780580 2.075325 5.053000 4.892487 4.861475 4.149425 6.073192 2.171758 3.396119 1.084153 3.864975 4.307871 2.122664 0.000000 4.315976 5.388318 5.572529 6.682012 6.895200 4.884398 7.830756 6.919243 7.931094 7.294807 8.780836 2.888381 2.441159 2.447169 1.419573 3.416006 1.418123 3.411951 0.000000 4.654548 5.226598 4.934551 6.572528 6.036607 4.105411 7.447506 7.085016 7.220067 6.193144 8.466173 3.421445 3.855945 2.123347 3.408760 4.943730 1.083575 2.406153 2.175419 0.000000 6.496768 5.102020 4.816431 4.233674 3.656736 5.754275 2.844608 4.881359 2.392695 3.952663 2.560743 7.669480 8.931758 7.903842 10.125819 9.065030 9.228183 7.178686 10.301802 9.534013 0.000000 6.486141 5.152251 5.052528 4.161293 4.031952 6.042062 2.832689 4.675275 2.720444 4.462953 2.356393 7.676797 8.929583 7.927977 10.134657 9.047529 9.260222 7.200011 10.328850 9.572870 1.097885 0.000000 6.495836 5.164215 5.053356 4.166519 4.027968 6.023688 2.835167 4.681072 2.723121 4.444802 2.354407 7.758931 8.928084 8.166194 10.181496 8.942074 9.518400 7.554407 10.490284 9.926279 1.097888 1.789562 0.000000 5.699724 6.752457 6.845690 8.059903 8.131233 6.074385 9.188316 8.300772 9.227602 8.436833 10.149863 4.272298 3.709908 3.715095 2.448042 4.575524 2.447754 4.568955 1.384378 2.702884 11.603173 11.640458 11.820769 0.000000 6.557970 7.425510 7.300439 8.766343 8.473610 6.447937 9.776369 9.123354 9.651609 8.631546 10.772599 5.149320 4.890786 4.237286 3.765679 5.850449 2.852965 4.832675 2.452752 2.512567 11.995901 12.029128 12.330200 1.455227 0.000000 6.527978 7.730652 7.997987 8.963992 9.330750 7.294821 10.181818 9.063029 10.355034 9.712384 11.091817 5.150111 4.234149 4.895654 2.852664 4.845861 3.763270 5.841786 2.452251 4.135944 12.722905 12.735372 12.867332 1.455389 2.498036 0.000000 6.582379 7.399714 7.302451 8.682268 8.433617 6.526057 9.663818 9.025575 9.556961 8.612601 10.631071 5.225136 5.101365 4.227962 4.099669 6.080703 2.926415 4.698368 2.804579 2.443481 11.845290 11.790121 12.247821 2.135708 1.101236 3.111653 0.000000 6.505917 7.210987 6.887517 8.596046 7.978277 5.947914 9.504420 9.071902 9.235020 8.017704 10.539602 5.148897 5.112431 4.082258 4.145698 6.128316 2.762191 4.527921 2.764351 2.182863 11.567384 11.677523 11.927864 2.110819 1.096123 3.333947 1.778822 0.000000 6.524906 7.796921 8.221460 8.935802 9.570755 7.629108 10.200994 8.925370 10.495227 10.043187 11.051858 5.210398 4.210622 5.091934 2.914757 4.710364 4.084380 6.048882 2.794101 4.539240 12.819863 12.743888 12.960755 2.135016 3.120435 1.101098 3.401609 4.082463 0.000000 6.475354 7.719397 8.036785 8.931297 9.386995 7.349483 10.174406 8.994497 10.388790 9.796191 11.070274 5.166710 4.095879 5.132622 2.773501 4.547175 4.155889 6.144130 2.774500 4.685506 12.756057 12.827579 12.812295 2.112395 3.328920 1.096275 4.076024 3.961902 1.778782 0.000000 4.583470 5.942606 6.536535 7.022030 7.920528 6.070606 8.336155 6.957587 8.742185 8.513792 9.155379 3.426469 2.124398 3.865984 1.083533 2.419557 3.409835 4.947709 2.178212 4.326681 11.043682 11.046029 11.038691 2.704680 4.141617 2.516360 4.560797 4.676311 2.449975 2.185384 0.000000 7.493639 6.077575 5.636187 5.293816 4.364975 6.492560 3.911315 5.970138 3.268430 4.420833 3.644643 8.612518 9.904867 8.748648 11.062775 10.080906 10.036649 7.962747 11.163897 10.264713 1.091372 1.785931 1.785789 12.434532 12.750573 13.600995 12.594998 12.262653 13.736464 13.650571 12.003189 0.000000 7.556551 8.714299 8.890660 9.977631 10.193632 8.126393 11.165286 10.113594 11.271473 10.503080 12.096017 6.157966 5.305727 5.769558 3.924307 5.932866 4.529144 6.647780 3.349611 4.691400 13.647536 13.672581 13.826090 2.086079 2.545841 1.091100 3.208917 3.400796 1.777427 1.764826 3.587222 14.496593 0.000000 7.578090 8.484447 8.361731 9.826940 9.532627 7.488234 10.852058 10.160497 10.725434 9.662770 11.848081 6.156998 5.765393 5.308155 4.531565 6.657827 3.923808 5.919518 3.350041 3.583608 13.074157 13.117899 13.400937 2.086332 1.091243 2.550590 1.777582 1.765119 3.234626 3.388855 4.697341 13.821735 2.122908 0.000000 1.089675 2.135130 3.443720 2.609992 4.573884 3.822752 3.994163 2.353066 4.810861 5.542469 4.646897 2.131753 2.609147 3.444723 3.986802 2.350129 4.578870 3.829017 4.843746 5.521593 6.828698 6.758335 6.691194 6.201945 7.204884 6.828797 7.241576 7.268913 6.709993 6.686904 4.626560 7.876746 7.899197 8.178422 0.000000 5.647653 4.213193 3.631787 3.698898 2.348363 4.475854 2.456342 4.585884 1.365619 2.531809 2.752524 6.680214 8.000748 6.766774 9.112747 8.259031 8.046405 5.993691 9.173088 8.293150 1.423112 2.091808 2.091940 10.434830 10.764618 11.611534 10.649988 10.277256 11.782977 11.663028 10.073910 2.017345 12.497380 11.832697 6.165017 0.000000 1.5913306 0.1351038 0.1259846 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. NBasis= 306 RedAO= T EigKep= 4.00D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 301 301 301 301 301 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -750.505563600686 -750.505563601 1 0.7792 7.432434312479e+02 -4.086746874415e+03 1.420378120925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=2221345270. IVT= 556390 IEndB= 556390 NGot= 5502926848 MDV= 3296048647 LenX= 3296048647 LenY= 3295954570 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7792 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 3.9000, EpsInf= 2.2220) 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= 5502925872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=2222943316. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.12D-14 1.00D-09 XBig12= 1.47D+03 2.66D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.12D-14 1.00D-09 XBig12= 1.60D+02 2.06D+00. 108 vectors produced by pass 2 Test12= 3.12D-14 1.00D-09 XBig12= 2.62D+00 3.85D-01. 108 vectors produced by pass 3 Test12= 3.12D-14 1.00D-09 XBig12= 2.13D-02 1.75D-02. 108 vectors produced by pass 4 Test12= 3.12D-14 1.00D-09 XBig12= 9.19D-05 8.22D-04. 108 vectors produced by pass 5 Test12= 3.12D-14 1.00D-09 XBig12= 4.82D-07 4.97D-05. 63 vectors produced by pass 6 Test12= 3.12D-14 1.00D-09 XBig12= 1.54D-09 2.42D-06. 9 vectors produced by pass 7 Test12= 3.12D-14 1.00D-09 XBig12= 6.01D-12 1.45D-07. 2 vectors produced by pass 8 Test12= 3.12D-14 1.00D-09 XBig12= 2.15D-14 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 722 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.927 8.977 528.031 -11.943 -9.618 214.090 133.229 14.433 562.889 -20.391 -7.565 298.108 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 C C C C C H C H C H H C C C C H C H C H C H H N C C H H H H H H H H H O 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 1 1 14 13 13 1 1 1 1 1 1 1 1 1 17 0.06641 -0.02754 0.01855 0.02315 -0.01284 -0.00244 -0.01299 -0.00267 0.01772 0.00111 0.00103 -0.02725 0.02079 0.01925 -0.01203 -0.00241 -0.01164 -0.00257 0.01464 0.00090 -0.00082 0.00064 0.00062 0.01569 -0.00168 -0.00149 0.00195 0.00116 0.00186 0.00135 0.00094 -0.00007 0.00001 0.00003 -0.00917 0.00828 74.65484 -30.96392 20.85397 26.03057 -14.43981 -10.91678 -14.60156 -11.92005 19.92498 4.98091 4.62193 -30.63710 23.37537 21.64363 -13.52635 -10.79115 -13.08660 -11.48599 16.45385 4.02425 -0.91953 2.85528 2.75319 5.06886 -1.88571 -1.67129 8.73372 5.19592 8.32215 6.05503 4.21902 -0.31230 0.03385 0.14459 -40.98522 -5.02138 26.63870 -11.04870 7.44121 9.28835 -5.15248 -3.89538 -5.21020 -4.25337 7.10973 1.77731 1.64922 -10.93208 8.34091 7.72299 -4.82654 -3.85055 -4.66962 -4.09849 5.87114 1.43595 -0.32811 1.01883 0.98241 1.80869 -0.67287 -0.59636 3.11641 1.85403 2.96955 2.16058 1.50545 -0.11144 0.01208 0.05159 -14.62455 -1.79175 24.90217 -10.32845 6.95614 8.68286 -4.81660 -3.64145 -4.87056 -3.97610 6.64626 1.66145 1.54171 -10.21944 7.79719 7.21954 -4.51190 -3.59954 -4.36522 -3.83131 5.48841 1.34235 -0.30672 0.95242 0.91836 1.69079 -0.62901 -0.55748 2.91325 1.73317 2.77597 2.01974 1.40731 -0.10417 0.01129 0.04823 -13.67120 -1.67495 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 0.611812 -0.077170 0.084261 0.123262 -0.051599 -0.001861 -0.054122 -0.003423 0.136198 -0.002432 -0.002430 -0.093745 0.143474 0.138156 -0.062804 -0.004343 -0.053959 -0.003226 0.146670 -0.002815 -0.002014 -0.000440 -0.001402 0.175516 -0.003048 -0.003041 -0.000620 -0.001688 -0.001319 -0.001182 -0.002883 -0.001079 -0.001343 -0.001309 -0.004233 0.123254 -0.316423 0.052625 -0.070272 -0.073282 0.036348 0.001805 0.034348 -0.006165 -0.082088 0.004161 0.001552 0.054103 -0.068949 -0.077318 0.033455 -0.005652 0.031743 0.000296 -0.071363 0.003826 0.003136 0.001504 0.001947 -0.089586 -0.000787 0.002956 -0.000530 -0.000867 0.001393 0.000891 0.001643 0.002311 0.002837 0.000544 -0.037279 -0.076797 -0.295389 0.024545 -0.013989 -0.049980 0.015251 0.000056 0.019774 0.009588 -0.054111 -0.001729 0.000877 0.039642 -0.074525 -0.060838 0.029349 0.009995 0.022216 0.002930 -0.075306 -0.001011 -0.001123 -0.001064 -0.000545 -0.085930 0.003835 0.000085 0.001150 0.002555 -0.000074 0.000291 0.001240 -0.001232 -0.001494 0.000765 0.041512 -0.046457 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 0.024890 0.011520 -0.029086 -0.047176 0.011970 0.004223 0.008914 -0.000131 -0.027613 0.000997 -0.000690 0.010261 -0.039773 -0.025411 0.005498 -0.000536 0.008837 0.002310 -0.016034 0.000786 0.001217 0.001481 -0.000071 -0.001153 -0.000268 0.000433 -0.000495 0.000214 -0.000743 0.001060 -0.000034 0.000293 0.000173 -0.000248 0.001749 -0.023365 0.111679 -0.048203 0.098399 0.090410 -0.035137 -0.002935 -0.034982 -0.003978 0.089049 -0.000538 -0.001262 0.018838 -0.033484 -0.065134 0.010100 0.000183 0.012518 0.002306 -0.026537 0.000421 -0.000688 -0.000467 -0.000036 -0.041630 0.001113 0.000535 0.001586 -0.000285 -0.000676 0.000860 0.000368 0.000107 -0.000045 0.000261 -0.005342 0.087987 0.002740 0.013536 -0.016958 -0.020349 0.005880 -0.006193 0.008113 -0.001921 -0.008585 -0.000159 0.002792 -0.009452 0.006817 0.006709 -0.004330 0.000988 -0.001621 0.007818 -0.000104 0.000449 -0.001158 -0.000501 -0.001233 -0.000706 -0.001938 0.002833 -0.001183 -0.000769 0.001566 0.001698 -0.002761 0.000342 0.000757 -0.002289 -0.002737 -0.013322 -0.0304 0.9991 0.0305 -0.1194 -0.0339 0.9923 0.9924 0.0266 0.1204 -0.3171 -0.3089 0.626 -42.551 -41.455 84.006 -15.183 -14.792 29.976 -14.194 -13.828 28.021 1 C 13 0.9216 -0.1041 0.3739 -0.376 -0.4784 0.7936 -0.0963 0.872 0.48 -0.098 0.0392 0.0588 -13.154 5.264 7.891 -4.694 1.878 2.816 -4.388 1.756 2.632 2 C 13 0.4126 0.8 -0.4356 -0.3499 0.5807 0.7351 0.8411 -0.1509 0.5195 -0.076 -0.0742 0.1503 -10.204 -9.959 20.163 -3.641 -3.554 7.195 -3.404 -3.322 6.726 3 C 13 -0.3844 0.0414 0.9222 0.2045 0.978 0.0414 0.9002 -0.2045 0.3844 -0.0886 -0.084 0.1726 -11.886 -11.273 23.159 -4.241 -4.023 8.264 -3.965 -3.76 7.725 4 C 13 0.9113 -0.1262 0.3918 -0.4036 -0.0863 0.9109 0.0811 0.9882 0.1296 -0.0684 0.0303 0.0381 -9.174 4.061 5.113 -3.273 1.449 1.824 -3.06 1.355 1.705 5 C 13 -0.3247 0.713 0.6214 0.8517 -0.0652 0.5199 0.4112 0.6981 -0.5861 -0.0055 -0.004 0.0095 -2.943 -2.122 5.065 -1.05 -0.757 1.807 -0.982 -0.708 1.689 6 H 1 0.9219 -0.1084 0.372 -0.3548 -0.6219 0.6981 -0.1557 0.7755 0.6118 -0.0693 0.0303 0.039 -9.297 4.07 5.228 -3.318 1.452 1.865 -3.101 1.357 1.744 7 C 13 0.2652 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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 29.4477 37.3616 56.8247 73.0407 92.0287 95.1954 136.2534 156.9049 191.4565 202.9250 227.7825 244.9129 272.9321 298.0569 322.4837 350.7392 383.9608 420.2058 425.3690 431.3258 466.9289 489.9645 521.0828 527.8343 541.3728 598.5270 643.9996 649.9851 700.4162 718.4449 743.8573 757.5930 771.9855 808.5736 817.3196 828.2466 837.8722 851.2667 896.0019 940.4860 943.8259 950.8890 965.4843 978.1172 1014.9556 1019.7377 1067.3107 1088.3747 1149.6444 1150.9879 1153.0955 1177.5903 1184.4210 1204.8257 1209.5897 1217.7893 1225.6240 1247.8908 1265.2658 1279.4315 1298.0381 1343.9212 1347.8268 1360.4032 1372.1821 1396.8283 1444.7691 1469.0221 1483.6625 1497.9713 1506.1409 1509.9653 1512.6369 1515.9953 1518.6690 1529.9398 1536.9317 1542.2070 1550.9469 1559.9526 1573.5895 1591.6216 1641.3242 1653.8898 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