Gaussian 09 GINC-KIMIK2187 EGARCIAP Opt freq EM64L-G09RevD.01 22-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 39 (6D, 7F) 6-31G(d) UB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 332.22499999999985 0 2 AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s34;s34;s8;s37;s37;/rC:-.0011,-.0201,.9997;-.019,-1.1667,.1161;-.0123,-.7094,-1.239;-.1105,-2.542,.3872;-.0554,-1.598,-2.2965;-.1484,-3.4433,-.6716;-.1671,-2.9088,1.4055;-.1132,-2.9654,-1.9886;-.053,-1.2728,-3.3295;-.2133,-4.5089,-.4943;-.0032,-.0467,2.4499;-.7538,.8903,3.1963;.7425,-1.0115,3.1638;-.7592,.8545,4.5847;-1.3739,1.6141,2.6776;.7412,-1.028,4.5533;1.3599,-1.7201,2.6215;-.0081,-.0987,5.2921;-1.363,1.5727,5.1335;1.3367,-1.771,5.0775;.0204,1.1589,.1598;.1082,2.5233,.4825;.0214,.7526,-1.2115;.1506,3.4634,-.5418;.1579,2.8521,1.514;.0693,1.6801,-2.2348;.1235,3.0351,-1.876;.0726,1.3936,-3.2791;.2126,4.5218,-.3245;.0124,-.1035,6.7995;.7599,.6064,7.1784;-.9563,.1955,7.2134;.269,-1.0913,7.1948;.169,4.0362,-2.9364;.1579,3.6457,-4.1091;.216,5.2288,-2.6161;-.1545,-3.9265,-3.0857;-.2021,-5.13,-2.8099;-.1394,-3.4929,-4.2431; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-190027.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 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=132,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 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 37 38 39 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 2 0 0 2 0 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 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 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 34 34 37 37 2 11 21 3 4 5 23 6 7 8 9 8 10 37 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 35 36 38 39 1.4477 1.4505 1.4477 1.4303 1.4048 1.382 1.4626 1.391 1.0838 1.4028 1.083 1.4015 1.0822 1.4591 1.4136 1.413 1.3889 1.0851 1.3897 1.085 1.4047 1.087 1.4038 1.0869 1.5076 1.4048 1.4302 1.391 1.0838 1.3819 1.4015 1.0822 1.4028 1.0829 1.4591 1.0982 1.095 1.0945 1.2361 1.2357 1.2357 1.2361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 27 27 35 8 8 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 34 34 34 37 37 37 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 37 37 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 35 36 36 38 39 39 126.5617 106.9245 126.5137 108.9639 131.1815 119.7506 121.2837 107.5697 131.1379 119.2868 121.0666 119.6399 117.3941 122.4609 120.1436 119.5869 120.9903 119.4207 122.661 118.5679 118.7669 121.0955 121.1218 117.7827 120.8461 119.5518 119.5253 120.8457 119.588 119.5066 121.2555 119.332 119.4105 121.2582 119.3249 119.4158 118.005 120.8638 121.12 131.1963 108.9601 119.7421 119.2893 121.0766 119.6279 107.5785 131.1252 121.2886 119.5926 120.9842 119.4213 117.4028 122.4542 120.1418 122.6488 118.7868 118.5606 110.6175 111.4048 111.5419 107.1757 107.4155 108.4972 118.195 118.3583 123.4467 118.3488 118.2073 123.4439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 5 5 6 6 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 28 24 24 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 37 37 37 37 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 34 34 34 34 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 37 6 37 5 37 5 37 38 39 38 39 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 34 35 36 35 36 179.8999 3.7117 -0.1453 -176.3335 -140.8034 39.0683 39.2504 -140.8779 -176.4651 -0.2316 3.4897 179.7232 -178.5819 0.4564 -1.8857 177.1526 177.9753 -1.0812 2.1281 -176.9284 0.3238 179.8879 -178.4587 1.1053 -0.5948 178.3824 178.3139 -2.7089 -0.8628 179.6702 178.2074 -1.2596 0.9925 -179.7668 -178.5821 0.6586 -0.7335 -179.9728 178.7419 -0.4973 179.8305 -0.1386 -0.8987 179.1322 179.5629 2.7645 -0.313 -177.1114 179.7028 2.5272 -0.4214 -177.5969 0.8657 -178.6117 177.6649 -1.8125 0.6232 -178.9998 177.801 -1.822 -0.6606 178.1397 178.8165 -2.3833 -0.0809 -178.8779 179.5418 0.7448 -84.1699 34.9318 156.3375 94.5927 -146.3056 -24.8999 177.9995 -1.0928 2.1027 -176.9897 0.5103 -178.5881 177.2468 -1.8516 -0.8622 179.6522 178.2435 -1.2421 -178.5517 1.0378 0.3073 179.8968 -0.7162 -179.9907 178.7775 -0.497 0.9835 -179.7405 -178.6159 0.6601 179.2964 -0.735 -0.008 179.9605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 0.10000e-02 0.10000e-05 F 39 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= 416 RedAO= T EigKep= 2.83D-04 NBF= 416 NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416 Berny optimization. local minimum Step number 8 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00664 0.00877 0.00910 0.01448 0.01471 0.01580 0.01608 0.01633 0.01718 0.01757 0.01774 0.01814 0.01832 0.01841 0.01932 0.01951 0.02057 0.02078 0.02082 0.02095 0.02100 0.02107 0.02113 0.02139 0.02143 0.02147 0.02150 0.02160 0.02160 0.02206 0.02207 0.02953 0.07021 0.07216 0.11180 0.11248 0.13317 0.15631 0.15981 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16031 0.16154 0.16322 0.22000 0.22447 0.22610 0.23053 0.23516 0.24079 0.24427 0.24571 0.24949 0.24990 0.24992 0.24998 0.25000 0.25000 0.25000 0.25003 0.25012 0.25117 0.26824 0.31665 0.33890 0.34239 0.34300 0.34702 0.35061 0.35150 0.35166 0.35391 0.35477 0.35539 0.35578 0.35641 0.35707 0.35726 0.35854 0.37080 0.37207 0.38165 0.38728 0.39624 0.40643 0.41307 0.41931 0.42329 0.43190 0.43907 0.44209 0.44497 0.45002 0.45273 0.45931 0.45941 0.46140 0.46461 0.47577 0.48187 0.49750 0.78707 0.88595 0.88698 0.88759 0.00000000e+00 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.73554 2.74191 2.73560 2.70260 2.65440 2.61203 2.76384 2.62898 2.04827 2.65010 2.04669 2.64763 2.04528 2.76134 2.67072 2.66948 2.62478 2.05065 2.62620 2.05057 2.65400 2.05433 2.65233 2.05415 2.84921 2.65445 2.70251 2.62908 2.04843 2.61196 2.64762 2.04526 2.65003 2.04664 2.76136 2.07528 2.06936 2.06836 2.33419 2.33364 2.33360 2.33417 2.20880 1.86643 2.20795 1.90160 2.28986 2.08992 2.11652 1.87750 2.28901 2.08209 2.11210 2.08887 2.04918 2.13829 2.09569 2.08707 2.11325 2.08282 2.14096 2.06939 2.07276 2.11362 2.11421 2.05535 2.10942 2.08573 2.08671 2.10935 2.08646 2.08634 2.11637 2.08284 2.08393 2.11649 2.08277 2.08390 2.05926 2.10971 2.11401 2.29014 1.90151 2.08977 2.08214 2.11223 2.08870 1.87768 2.28877 2.11660 2.08715 2.11324 2.08276 2.04933 2.13816 2.09567 2.14077 2.07314 2.06921 1.93136 1.94470 1.94692 1.87070 1.87460 1.89242 2.06076 2.06380 2.15862 2.06360 2.06103 2.15855 3.13983 0.06455 -0.00258 -3.07787 -2.45333 0.68595 0.68924 -2.45466 -3.08014 -0.00411 0.06063 3.13666 -3.11651 0.00811 -0.03237 3.09225 3.10602 -0.01847 0.03667 -3.08782 0.00539 3.13928 -3.11471 0.01918 -0.01057 3.11289 3.11176 -0.04797 -0.01490 3.13617 3.10982 -0.02229 0.01726 -3.13765 -3.11682 0.01144 -0.01269 -3.14094 3.11959 -0.00866 3.13885 -0.00212 -0.01554 3.12668 3.13396 0.04802 -0.00540 -3.09134 3.13661 0.04400 -0.00722 -3.09983 0.01493 -3.11729 3.10083 -0.03138 0.01066 -3.12412 3.10328 -0.03151 -0.01142 3.10909 3.12079 -0.04189 -0.00132 -3.12177 3.13346 0.01301 -1.46874 0.61083 2.72853 1.65110 -2.55251 -0.43482 3.10623 -0.01891 0.03606 -3.08908 0.00907 -3.11655 3.09387 -0.03174 -0.01474 3.13598 3.11063 -0.02184 -3.11616 0.01804 0.00521 3.13941 -0.01239 -3.14122 3.12024 -0.00859 0.01698 -3.13735 -3.11741 0.01144 3.13110 -0.01112 0.00175 -3.14048 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 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0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00008 0.00006 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00007 0.00005 0.00006 2.73555 2.74191 2.73560 2.70260 2.65440 2.61203 2.76384 2.62899 2.04827 2.65009 2.04669 2.64763 2.04528 2.76135 2.67072 2.66948 2.62477 2.05065 2.62620 2.05057 2.65400 2.05433 2.65233 2.05415 2.84921 2.65445 2.70250 2.62909 2.04844 2.61197 2.64762 2.04526 2.65002 2.04664 2.76137 2.07528 2.06936 2.06836 2.33419 2.33364 2.33360 2.33417 2.20881 1.86643 2.20794 1.90160 2.28987 2.08992 2.11652 1.87750 2.28901 2.08209 2.11210 2.08887 2.04918 2.13829 2.09569 2.08707 2.11326 2.08282 2.14096 2.06939 2.07276 2.11361 2.11422 2.05535 2.10943 2.08572 2.08671 2.10936 2.08645 2.08635 2.11637 2.08284 2.08393 2.11650 2.08277 2.08390 2.05926 2.10971 2.11402 2.29014 1.90151 2.08978 2.08214 2.11223 2.08870 1.87768 2.28877 2.11660 2.08715 2.11325 2.08275 2.04934 2.13816 2.09566 2.14076 2.07315 2.06921 1.93136 1.94470 1.94692 1.87071 1.87460 1.89242 2.06075 2.06380 2.15864 2.06359 2.06102 2.15857 3.13984 0.06455 -0.00256 -3.07785 -2.45332 0.68599 0.68923 -2.45465 -3.08017 -0.00414 0.06062 3.13665 -3.11652 0.00809 -0.03238 3.09224 3.10603 -0.01846 0.03667 -3.08782 0.00539 3.13928 -3.11470 0.01918 -0.01057 3.11290 3.11175 -0.04797 -0.01490 3.13617 3.10982 -0.02229 0.01727 -3.13765 -3.11682 0.01145 -0.01269 -3.14094 3.11959 -0.00866 3.13886 -0.00211 -0.01553 3.12668 3.13397 0.04802 -0.00541 -3.09136 3.13660 0.04400 -0.00720 -3.09981 0.01493 -3.11729 3.10084 -0.03137 0.01066 -3.12413 3.10326 -0.03152 -0.01141 3.10909 3.12080 -0.04189 -0.00132 -3.12177 3.13346 0.01301 -1.46871 0.61087 2.72856 1.65113 -2.55248 -0.43479 3.10622 -0.01892 0.03605 -3.08909 0.00908 -3.11654 3.09389 -0.03173 -0.01473 3.13598 3.11063 -0.02184 -3.11617 0.01804 0.00521 3.13941 -0.01239 -3.14122 3.12024 -0.00859 0.01698 -3.13735 -3.11741 0.01144 3.13116 -0.01106 0.00180 -3.14042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000147 0.000032 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.100006e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 34 34 37 37 2 11 21 3 4 5 23 6 7 8 9 8 10 37 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 35 36 38 39 1.4476 1.451 1.4476 1.4302 1.4046 1.3822 1.4626 1.3912 1.0839 1.4024 1.0831 1.4011 1.0823 1.4612 1.4133 1.4126 1.389 1.0852 1.3897 1.0851 1.4044 1.0871 1.4036 1.087 1.5077 1.4047 1.4301 1.3913 1.084 1.3822 1.4011 1.0823 1.4023 1.083 1.4612 1.0982 1.0951 1.0945 1.2352 1.2349 1.2349 1.2352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 27 27 35 8 8 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 34 34 34 37 37 37 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 37 37 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 35 36 36 38 39 39 126.555 106.9386 126.5063 108.9538 131.1994 119.7435 121.2678 107.5726 131.1506 119.2951 121.0144 119.6833 117.4091 122.515 120.0744 119.5804 121.0804 119.337 122.6681 118.5674 118.7602 121.1014 121.1355 117.763 120.861 119.5033 119.5595 120.857 119.5452 119.5387 121.2591 119.3381 119.4006 121.2662 119.3337 119.3989 117.987 120.8776 121.1241 131.2153 108.9485 119.7353 119.2979 121.0219 119.6735 107.583 131.1368 121.2724 119.5848 121.0799 119.3332 117.4181 122.5076 120.0729 122.6569 118.7824 118.5568 110.6587 111.4233 111.5501 107.1835 107.4067 108.4277 118.0728 118.2473 123.6799 118.2356 118.0885 123.6759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 5 5 6 6 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 28 24 24 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 37 37 37 37 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 34 34 34 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 37 6 37 5 37 5 37 38 39 38 39 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 34 35 36 35 179.899 3.6983 -0.1481 -176.3487 -140.5655 39.3022 39.4905 -140.6418 -176.4793 -0.2357 3.4737 179.7173 -178.563 0.4647 -1.8549 177.1728 177.9617 -1.0582 2.1009 -176.9191 0.309 179.8677 -178.4599 1.0987 -0.6056 178.3554 178.2907 -2.7482 -0.8535 179.6895 178.1797 -1.2773 0.9891 -179.7743 -178.5809 0.6557 -0.7272 -179.9625 178.7393 -0.4959 179.8428 -0.1214 -0.8902 179.1455 179.5626 2.7513 -0.3094 -177.1207 179.7145 2.521 -0.4136 -177.607 0.8551 -178.6076 177.6647 -1.7981 0.611 -178.9991 177.8046 -1.8055 -0.6542 178.1376 178.8082 -2.4 -0.0756 -178.8643 179.5342 0.7455 -84.1525 34.9981 156.3332 94.6011 -146.2482 -24.9131 177.9739 -1.0837 2.0661 -176.9915 0.5195 -178.565 177.2659 -1.8187 -0.8446 179.6782 178.2259 -1.2513 -178.5429 1.0338 0.2984 179.8751 -0.71 -179.9784 178.7764 -0.492 0.973 -179.757 -178.6145 0.6555 179.3988 -0.6374 0.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0384137428 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999985 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3.153610 6.435381 4.993619 5.550734 6.069008 6.920097 5.121737 7.338646 6.065031 7.734951 7.508591 8.183587 2.451097 2.844835 1.382190 2.459656 3.928387 0.000000 4.197390 4.652312 3.800662 6.023243 4.655922 6.594901 6.795153 6.006142 4.551465 7.676857 5.313155 5.578663 6.491316 6.877496 5.003005 7.629432 6.657563 7.824669 7.316050 8.537479 2.770416 2.413144 2.379513 1.401063 3.395265 1.402334 0.000000 4.507457 4.254505 2.932484 5.382968 3.153338 5.500629 6.365825 4.551258 2.672870 6.533616 5.908722 6.548680 6.909927 7.927374 6.134948 8.225823 6.793909 8.701473 8.537815 9.024861 3.447724 3.927302 2.166192 3.431628 5.010587 1.083036 2.159081 0.000000 4.736926 5.711004 5.315391 7.107663 6.435433 7.981317 7.639121 7.676835 6.533820 9.043297 5.351128 5.154711 6.561751 6.209222 4.478286 7.407517 6.993843 7.278666 6.407608 8.367988 3.403885 2.159077 3.876905 1.082306 2.486735 3.425916 2.149436 4.303182 0.000000 5.801219 6.768129 8.061870 6.862259 9.218810 8.186285 6.082697 9.243886 10.197634 8.526680 4.350292 3.815701 3.817993 2.533604 4.676292 2.535926 4.678545 1.507735 2.734384 2.738184 6.759203 6.842843 8.057041 8.164164 6.057519 9.209340 9.226974 10.190456 8.498805 0.000000 6.258170 7.324624 8.555868 7.538163 9.763744 8.882251 6.823884 9.879009 10.707729 9.277211 4.834810 4.270246 4.329058 3.016558 5.082967 3.092818 5.152453 2.155832 3.102215 3.224760 7.079682 6.995675 8.424342 8.254806 6.122378 9.499869 9.396179 10.510723 8.482465 1.098193 0.000000 6.291509 7.287494 8.553374 7.402558 9.719407 8.720973 6.630836 9.765576 10.683705 9.060874 4.864562 4.082656 4.554528 2.718062 4.772227 3.384274 5.488472 2.162992 2.528355 3.698961 7.187485 7.204047 8.500930 8.491567 6.388732 9.620699 9.586198 10.612812 8.775108 1.095060 1.765148 0.000000 6.293740 7.085867 8.447876 6.972194 9.511248 8.222825 6.084528 9.381661 10.532094 8.431782 4.866541 4.578535 4.059917 3.414206 5.516273 2.684381 4.744233 2.164159 3.742864 2.466716 7.390785 7.625854 8.610147 8.979217 6.915804 9.830875 9.966582 10.767574 9.385587 1.094528 1.767252 1.776205 0.000000 5.656741 6.037277 5.045158 7.377351 5.676815 7.823005 8.198964 7.072633 5.330967 8.897028 6.763546 6.958503 7.939000 8.223192 6.311749 9.060022 8.088168 9.213243 8.580956 9.965310 4.231581 3.741060 3.714172 2.463678 4.607568 2.461891 1.461249 2.666172 2.656343 10.583266 10.698814 10.915321 11.357623 0.000000 6.289219 6.405782 5.217755 7.652591 5.551698 7.883326 8.570677 6.947128 4.984841 8.926175 7.528460 7.862243 8.654234 9.178164 7.250264 9.858679 8.687729 10.120859 9.595977 10.727469 4.941873 4.726575 4.096390 3.571413 5.678954 2.716590 2.315114 2.399269 3.883265 11.536077 11.705045 11.891004 12.256780 1.235202 0.000000 6.377202 6.958549 6.099954 8.337180 6.840010 8.894725 9.084454 8.224681 6.547719 9.975293 7.317385 7.320397 8.519558 8.484042 6.609382 9.528011 8.771786 9.538066 8.717324 10.458193 4.930182 4.114527 4.695445 2.723931 4.765689 3.571757 2.316965 3.893311 2.395605 10.822839 10.843302 11.108581 11.670234 1.234911 2.177733 0.000000 5.656545 4.231353 3.714236 3.740782 2.462050 2.463394 4.607264 1.461240 2.666458 2.655956 6.763939 7.939131 6.958435 9.059367 8.085266 8.223545 6.309352 9.214483 9.962586 8.579069 6.037362 7.377509 5.045427 7.823206 8.199371 5.677135 7.072934 5.331204 8.897253 10.602687 11.261924 11.123332 10.675880 7.973350 7.647506 9.176195 0.000000 6.376541 4.929541 4.695240 4.113800 3.571765 2.723258 4.764968 2.316800 3.893549 2.394768 7.317373 8.519442 7.319559 9.527066 8.768438 8.483539 6.605126 9.539094 10.454844 8.713740 6.958254 8.336966 6.099929 8.894627 9.084445 6.840120 8.224764 6.547828 9.975215 10.846989 11.560504 11.373325 10.800316 9.176057 8.877796 10.369080 1.234890 0.000000 6.289574 4.942113 4.096939 4.726603 2.717124 3.571312 5.678853 2.315286 2.399986 3.882885 7.529245 8.654617 7.862820 9.858263 8.685272 9.179173 7.249416 10.122275 10.725180 9.595329 6.406489 7.653401 5.218668 7.884207 8.571718 5.552724 6.948104 4.985815 8.927096 11.552438 12.169901 12.062368 11.695400 7.648143 7.144240 8.878502 1.235191 2.177663 0.000000 0.1918684 0.1523822 0.0860629 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= 405 405 405 405 405 MxSgAt= 39 MxSgA2= 39. 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= 416 RedAO= T EigKep= 2.83D-04 NBF= 416 NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416 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= 405 405 405 405 405 MxSgAt= 39 MxSgA2= 39. 1 0.7705 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H N O O N O O 13 13 13 13 13 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 13 1 1 13 1 1 1 14 17 17 14 17 17 0.05560 -0.01926 0.00957 0.01440 -0.00955 -0.00777 -0.00206 0.01449 0.00074 0.00044 -0.01801 0.01601 0.01626 -0.00682 -0.00145 -0.00691 -0.00148 0.01212 0.00079 0.00080 -0.01924 0.01439 0.00956 -0.00777 -0.00206 -0.00954 0.01448 0.00074 0.00044 -0.00304 0.00356 0.00107 0.00074 -0.00526 0.00356 0.00230 -0.00526 0.00230 0.00356 62.50982 -21.64952 10.76211 16.18980 -10.73618 -8.73830 -9.19477 16.29351 3.28948 1.98169 -20.24709 17.99912 18.27424 -7.67071 -6.48020 -7.76405 -6.60003 13.62018 3.51441 3.56596 -21.63448 16.17912 10.74460 -8.73712 -9.19175 -10.72948 16.28248 3.28777 1.97999 -3.41908 15.91945 4.79908 3.28816 -1.69876 -2.15967 -1.39440 -1.69942 -1.39580 -2.16045 22.30506 -7.72509 3.84019 5.77692 -3.83093 -3.11804 -3.28092 5.81393 1.17377 0.70711 -7.22466 6.42253 6.52070 -2.73710 -2.31230 -2.77041 -2.35506 4.86002 1.25403 1.27242 -7.71972 5.77311 3.83394 -3.11762 -3.27984 -3.82854 5.80999 1.17316 0.70651 -1.22001 5.68045 1.71243 1.17330 -0.60616 -0.77062 -0.49756 -0.60640 -0.49806 -0.77090 20.85103 -7.22150 3.58985 5.40034 -3.58120 -2.91478 -3.06704 5.43493 1.09725 0.66102 -6.75370 6.00386 6.09563 -2.55867 -2.16156 -2.58981 -2.20153 4.54320 1.17228 1.18948 -7.21649 5.39677 3.58401 -2.91439 -3.06604 -3.57897 5.43125 1.09668 0.66045 -1.14048 5.31016 1.60080 1.09681 -0.56664 -0.72039 -0.46512 -0.56687 -0.46559 -0.72065 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 0.520708 -0.058004 0.103286 0.127097 -0.050461 -0.029176 -0.003295 0.134137 -0.002734 -0.002483 -0.012195 0.005868 0.006820 -0.018120 -0.001387 -0.019142 -0.001375 0.050208 -0.001142 -0.001107 -0.057953 0.127258 0.103170 -0.029204 -0.003304 -0.050437 0.134059 -0.002734 -0.002479 -0.000320 -0.000853 -0.000688 -0.001005 -0.001577 0.109666 0.075157 -0.001573 0.075214 0.109686 -0.258820 0.036313 -0.052437 -0.061931 0.027350 0.012443 -0.003234 -0.067706 0.003067 0.001242 -0.013443 0.033802 0.035446 -0.005038 0.003428 -0.003892 0.003387 0.002726 -0.000917 -0.000975 0.036764 -0.061917 -0.052224 0.012681 -0.003559 0.027578 -0.067406 0.003219 0.001380 -0.000587 -0.000929 -0.000997 -0.000576 0.000741 -0.054596 -0.037152 0.000746 -0.037125 -0.054550 -0.261888 0.021691 -0.050849 -0.065166 0.023111 0.016733 0.006528 -0.066431 -0.000333 0.001241 0.025638 -0.039670 -0.042265 0.023157 -0.002040 0.023035 -0.002012 -0.052934 0.002060 0.002082 0.021189 -0.065340 -0.050946 0.016522 0.006863 0.022858 -0.066653 -0.000486 0.001100 0.000907 0.001782 0.001684 0.001581 0.000836 -0.055070 -0.038005 0.000828 -0.038089 -0.055137 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 -0.002295 0.000603 -0.002854 -0.017776 0.003315 0.002550 0.000388 -0.009102 0.000244 0.000020 -0.032671 0.064969 0.067110 -0.028101 -0.004464 -0.027741 -0.004459 0.081265 -0.000993 -0.001001 0.000393 -0.016887 -0.002821 0.002460 0.000299 0.003252 -0.008834 0.000250 0.000032 0.002248 0.000681 -0.000290 -0.000276 0.000743 -0.004714 -0.003039 0.000723 -0.002971 -0.005039 0.001582 -0.003403 -0.002559 0.012913 0.000539 -0.001189 -0.001517 -0.001085 0.000071 0.000113 -0.000512 0.013267 -0.010870 0.001708 0.000525 -0.002714 -0.000756 -0.000067 0.000551 -0.000557 0.003043 -0.012288 0.003406 0.001016 0.001455 -0.000810 0.001838 -0.000072 -0.000128 0.000050 0.000886 -0.001063 0.000476 -0.000740 -0.001397 -0.001565 0.000756 0.002129 0.001654 0.000034 0.006736 0.002299 0.000549 0.003192 0.002949 -0.004612 0.003708 0.002116 0.001877 -0.000798 0.021536 -0.018601 0.000205 -0.001100 -0.001391 0.001369 -0.000128 -0.000705 0.000575 -0.006173 -0.000562 -0.002372 -0.003081 0.004255 -0.003010 -0.003790 -0.001985 -0.001871 -0.000024 0.000833 0.000514 -0.001158 0.000153 0.000698 0.000914 -0.000153 -0.000899 -0.000692 -0.0021 -0.0125 0.9999 0.0029 0.9999 0.0125 1.0 -0.0029 0.002 -0.2619 -0.2588 0.5207 -35.143 -34.732 69.875 -12.54 -12.393 24.933 -11.723 -11.585 23.308 1 C 13 0.999 -0.0095 0.0434 -0.0438 -0.3648 0.9301 -0.007 0.9311 0.3648 -0.0582 0.0192 0.0389 -7.804 2.578 5.226 -2.785 0.92 1.865 -2.603 0.86 1.743 2 C 13 0.0054 0.8168 -0.577 0.0245 0.5767 0.8166 0.9997 -0.0186 -0.0169 -0.0541 -0.0493 0.1034 -7.257 -6.616 13.873 -2.589 -2.361 4.95 -2.421 -2.207 4.627 3 C 13 -0.1006 -0.456 0.8843 0.0515 0.8852 0.4624 0.9936 -0.092 0.0656 -0.0669 -0.0627 0.1296 -8.98 -8.411 17.391 -3.204 -3.001 6.205 -2.995 -2.806 5.801 4 C 13 0.9991 -0.0423 -0.0055 -0.0149 -0.4672 0.884 0.0399 0.8832 0.4674 -0.0506 0.0214 0.0292 -6.791 2.874 3.917 -2.423 1.025 1.398 -2.265 0.959 1.307 5 C 13 0.9976 -0.0629 0.0298 0.0696 0.8885 -0.4535 0.0021 0.4545 0.8908 -0.0294 0.0111 0.0182 -3.942 1.495 2.447 -1.406 0.533 0.873 -1.315 0.499 0.816 6 C 13 0.1228 0.9168 0.3799 0.9839 -0.1626 0.0743 -0.1299 -0.3647 0.922 -0.0051 -0.0035 0.0086 -2.717 -1.853 4.571 -0.97 -0.661 1.631 -0.906 -0.618 1.525 7 H 1 0.0314 0.7815 -0.6231 0.0329 0.6222 0.7821 0.999 -0.0451 -0.0062 -0.071 -0.0635 0.1346 -9.531 -8.525 18.056 -3.401 -3.042 6.443 -3.179 -2.844 6.023 8 C 13 0.9989 -0.0458 0.0109 -0.0296 -0.4309 0.9019 0.0366 0.9012 0.4318 -0.0027 -0.0013 0.0041 -1.464 -0.718 2.183 -0.523 -0.256 0.779 -0.488 -0.24 0.728 9 H 1 0.9992 0.0134 -0.037 -0.0356 0.7073 -0.7061 0.0168 0.7068 0.7072 -0.0025 -6.0E-4 0.0031 -1.327 -0.338 1.665 -0.473 -0.121 0.594 -0.443 -0.113 0.555 10 H 1 0.7002 0.7138 0.013 0.7138 -0.6996 -0.0334 0.0147 -0.0327 0.9994 -0.0455 0.0199 0.0257 -6.107 2.664 3.443 -2.179 0.951 1.229 -2.037 0.889 1.148 11 C 13 -0.5652 0.5934 -0.5731 -0.5512 0.2451 0.7975 0.6137 0.7667 0.1885 -0.0489 -0.0422 0.0911 -6.56 -5.665 12.225 -2.341 -2.022 4.362 -2.188 -1.89 4.078 12 C 13 -0.5649 0.5735 0.5932 0.5461 -0.2791 0.7899 0.6186 0.7702 -0.1555 -0.0499 -0.0432 0.0931 -6.696 -5.798 12.494 -2.389 -2.069 4.458 -2.233 -1.934 4.167 13 C 13 0.7832 0.6214 -0.023 -0.6121 0.777 0.1472 0.1094 -0.1012 0.9888 -0.0405 0.0171 0.0233 -5.43 2.3 3.13 -1.938 0.821 1.117 -1.811 0.767 1.044 14 C 13 0.8534 0.5177 0.0604 -0.1262 0.0928 0.9876 -0.5057 0.8505 -0.1446 -0.0041 -0.0022 0.0063 -2.165 -1.18 3.345 -0.773 -0.421 1.193 -0.722 -0.393 1.116 15 H 1 0.7947 0.6052 0.0473 -0.6 0.7949 -0.0897 -0.0918 0.0429 0.9948 -0.0404 0.0172 0.0232 -5.425 2.309 3.117 -1.936 0.824 1.112 -1.81 0.77 1.04 16 C 13 0.8547 0.5181 -0.0309 0.1212 -0.1414 0.9825 -0.5047 0.8435 0.1836 -0.0041 -0.0023 0.0064 -2.161 -1.228 3.39 -0.771 -0.438 1.21 -0.721 -0.41 1.131 17 H 1 -0.5998 0.8001 0.0118 0.0077 -0.0089 0.9999 0.8001 0.5998 -8.0E-4 -0.0582 -0.0529 0.1111 -7.809 -7.103 14.913 -2.787 -2.535 5.321 -2.605 -2.369 4.974 18 C 13 0.7411 0.6713 0.0158 -0.6339 0.6917 0.3459 0.2213 -0.2663 0.9381 -0.002 -4.0E-4 0.0024 -1.083 -0.192 1.275 -0.387 -0.068 0.455 -0.361 -0.064 0.425 19 H 1 0.7309 0.6825 0.0035 -0.6463 0.6938 -0.3177 -0.2193 0.2299 0.9482 -0.002 -3.0E-4 0.0024 -1.09 -0.163 1.254 -0.389 -0.058 0.447 -0.364 -0.055 0.418 20 H 1 0.9992 -0.0067 -0.0389 0.0389 0.3298 0.9432 -0.0065 0.944 -0.3298 -0.0581 0.0192 0.0389 -7.793 2.571 5.222 -2.781 0.917 1.863 -2.599 0.857 1.742 21 C 13 0.0937 0.4212 0.9021 0.0527 0.9028 -0.4269 0.9942 -0.0875 -0.0624 -0.0669 -0.0626 0.1295 -8.975 -8.405 17.38 -3.202 -2.999 6.202 -2.994 -2.804 5.797 22 C 13 0.0011 0.7943 0.6075 -0.029 -0.6072 0.794 0.9996 -0.0185 0.0224 -0.054 -0.0493 0.1033 -7.252 -6.61 13.862 -2.588 -2.359 4.946 -2.419 -2.205 4.624 23 C 13 0.9978 -0.0603 -0.0261 0.0654 0.8711 0.4867 -0.0066 -0.4874 0.8732 -0.0294 0.0111 0.0182 -3.942 1.496 2.447 -1.407 0.534 0.873 -1.315 0.499 0.816 24 C 13 0.1254 0.9298 -0.3459 0.9844 -0.1599 -0.0728 0.123 0.3314 0.9354 -0.0051 -0.0035 0.0086 -2.722 -1.846 4.568 -0.971 -0.659 1.63 -0.908 -0.616 1.524 25 H 1 0.9991 -0.0412 0.0093 0.0095 0.4339 0.9009 0.0412 0.9 -0.4339 -0.0506 0.0214 0.0292 -6.787 2.872 3.915 -2.422 1.025 1.397 -2.264 0.958 1.306 26 C 13 0.0268 0.7576 0.6521 -0.0362 -0.6512 0.758 0.999 -0.0439 0.01 -0.071 -0.0635 0.1345 -9.525 -8.519 18.044 -3.399 -3.04 6.439 -3.177 -2.842 6.019 27 C 13 0.999 -0.0442 -0.0071 0.0241 0.3974 0.9173 0.0377 0.9166 -0.3981 -0.0027 -0.0013 0.0041 -1.464 -0.719 2.183 -0.522 -0.256 0.779 -0.488 -0.24 0.728 28 H 1 0.999 0.0123 0.0422 -0.0393 0.6805 0.7317 0.0197 0.7326 -0.6804 -0.0025 -6.0E-4 0.0031 -1.326 -0.338 1.663 -0.473 -0.121 0.594 -0.442 -0.113 0.555 29 H 1 -0.6858 0.7276 0.0144 -0.0064 -0.0258 0.9996 0.7277 0.6855 0.0223 -0.0027 9.0E-4 0.0018 -0.363 0.122 0.241 -0.13 0.043 0.086 -0.121 0.041 0.081 30 C 13 -0.6884 0.7253 0.0018 0.655 0.6226 -0.4282 0.3117 0.2936 0.9037 -0.0016 -8.0E-4 0.0024 -0.839 -0.419 1.258 -0.299 -0.149 0.449 -0.28 -0.14 0.42 31 H 1 0.6881 0.7145 0.1268 -0.6324 0.6761 -0.378 -0.3558 0.1799 0.9171 -0.0012 -0.001 0.0022 -0.632 -0.54 1.172 -0.226 -0.193 0.418 -0.211 -0.18 0.391 32 H 1 0.7467 0.6491 0.145 -0.6432 0.6492 0.406 0.1694 -0.3964 0.9023 -0.0012 -0.001 0.0022 -0.615 -0.548 1.163 -0.219 -0.195 0.415 -0.205 -0.183 0.388 33 H 1 0.9289 -0.2665 0.2571 0.1258 0.8801 0.4578 -0.3483 -0.3929 0.8511 -0.002 9.0E-4 0.0011 -0.077 0.036 0.041 -0.027 0.013 0.015 -0.026 0.012 0.014 34 N 14 -0.0107 -0.6092 0.793 0.028 0.7925 0.6092 0.9996 -0.0287 -0.0086 -0.0556 -0.0542 0.1098 4.022 3.924 -7.946 1.435 1.4 -2.835 1.342 1.309 -2.65 35 O 17 -0.0029 -0.5414 0.8407 0.0304 0.8403 0.5413 0.9995 -0.0271 -0.014 -0.0386 -0.0367 0.0753 2.792 2.654 -5.446 0.996 0.947 -1.943 0.931 0.885 -1.817 36 O 17 0.929 -0.2601 -0.2634 0.1253 0.8904 -0.4375 0.3484 0.3734 0.8598 -0.002 9.0E-4 0.0011 -0.077 0.036 0.041 -0.027 0.013 0.015 -0.026 0.012 0.014 37 N 14 -0.0028 0.5091 0.8607 0.0325 0.8603 -0.5088 0.9995 -0.0266 0.019 -0.0386 -0.0367 0.0753 2.795 2.656 -5.451 0.997 0.948 -1.945 0.932 0.886 -1.818 38 O 17 3.85546886e-03 -6.78821836e-02 4.75461142e+00 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 6 6 6 6 6 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 6 1 1 6 1 1 1 7 8 8 7 8 8 -0.000003109 0.000003438 -0.000284415 -0.000041937 -0.000047043 0.000100008 0.000010766 0.000074089 0.000254182 0.000055587 0.000166886 -0.000165548 -0.000014243 -0.000228153 0.000165357 0.000012589 0.000118681 -0.000151240 -0.000037407 0.000050145 0.000086297 0.000020084 0.000431000 0.000472801 -0.000014530 -0.000142099 -0.000108670 -0.000003340 -0.000078134 -0.000209068 0.000005710 -0.000009202 0.000164500 0.000146964 -0.000230448 0.000090667 -0.000136854 0.000236081 0.000093064 0.000185208 -0.000189680 0.000007859 -0.000009493 -0.000041374 -0.000085540 -0.000189044 0.000201242 0.000017934 0.000012128 0.000040189 -0.000075589 -0.000021979 -0.000037826 -0.000187463 -0.000026866 0.000011340 0.000052541 0.000015333 -0.000008595 0.000059570 0.000041425 0.000043042 0.000104177 -0.000054268 -0.000157304 -0.000178114 -0.000012941 -0.000082418 0.000250047 -0.000012614 -0.000103299 -0.000138595 0.000030713 -0.000054521 0.000096822 0.000011358 0.000220785 0.000178726 -0.000023462 -0.000448834 0.000457091 0.000016418 0.000145452 -0.000102078 0.000004960 0.000082304 -0.000215360 0.000081820 0.000110977 -0.000071167 0.000010761 -0.000012595 0.000054192 -0.000011957 -0.000076095 0.000065358 -0.000051294 -0.000008489 0.000063299 0.000093616 0.001795684 -0.002001124 -0.000039269 -0.000512807 0.001012062 -0.000038377 -0.000841759 0.000567885 -0.000083539 -0.001707524 -0.002058972 0.000041676 0.000821600 0.000602028 0.000029405 0.000465261 0.001016479 0.002058972 0.000424294 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7705 0.7705 0.7705 0.7705 0.7705 0.7705 open 1 1 1 -1180.22177737287 -1180.22178020729 -0.000002834415 -1180.22178025497 -0.000000047680 -1180.22178025633 -0.000000001360 -1180.22178025965 -0.000000003324 -1180.22178025987 -0.000000000217 -1180.22178025995 -0.000000000082 -1180.22178025995 0.000000000002 -1180.22178026 8 0.7705 1.169347747327e+03 -6.905763238418e+03 2.475705855099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 797956 IEndB= 797956 NGot= 5502926848 MDV= 5502565533 LenX= 5502565533 LenY= 5502392036 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. Fock matrices will be formed incrementally for 20 cycles. 0.7705 (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 37 38 39 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H N O O N O O 13 13 13 13 13 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 13 1 1 13 1 1 1 14 17 17 14 17 17 0.05580 -0.01933 0.00961 0.01446 -0.00956 -0.00781 -0.00206 0.01454 0.00074 0.00045 -0.01803 0.01604 0.01629 -0.00676 -0.00144 -0.00684 -0.00147 0.01201 0.00078 0.00080 -0.01931 0.01445 0.00959 -0.00781 -0.00206 -0.00955 0.01453 0.00074 0.00045 -0.00302 0.00353 0.00106 0.00073 -0.00525 0.00353 0.00227 -0.00525 0.00228 0.00353 62.72779 -21.72552 10.80209 16.25018 -10.74791 -8.77756 -9.22545 16.34537 3.28914 1.99628 -20.27279 18.03538 18.31004 -7.60090 -6.44282 -7.69284 -6.56190 13.50069 3.50605 3.55486 -21.71011 16.23925 10.78327 -8.77663 -9.22220 -10.74101 16.33430 3.28735 1.99433 -3.39279 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1.91212 1.93385 1.93811 1.93862 1.94515 1.95763 1.98111 1.98777 1.99510 1.99681 2.02314 2.04765 2.04913 2.06535 2.06742 2.08511 2.09867 2.11645 2.12628 2.13590 2.13857 2.14132 2.15233 2.17392 2.18037 2.18829 2.20004 2.21023 2.22442 2.22719 2.23567 2.24439 2.25529 2.25915 2.26880 2.30678 2.31519 2.32747 2.34191 2.34867 2.36571 2.39043 2.39490 2.41914 2.44227 2.44642 2.46776 2.48319 2.49123 2.50984 2.53784 2.55293 2.58256 2.58808 2.60352 2.60741 2.61684 2.63252 2.67861 2.68589 2.69564 2.70860 2.71398 2.71865 2.72677 2.75750 2.77149 2.77753 2.79042 2.81948 2.82253 2.87401 2.87994 2.88095 2.88723 2.90798 2.91487 2.93990 2.94493 2.96525 3.04310 3.05735 3.09587 3.14251 3.16054 3.19691 3.31043 3.35240 3.41806 3.50643 3.71551 3.73813 3.90842 3.93931 3.96611 3.97895 4.05367 4.07036 4.07853 4.08131 4.09299 4.10972 4.13549 4.13580 4.14538 4.19648 4.24297 4.28605 4.32522 4.34882 4.39498 4.45400 4.51645 4.66748 4.80431 4.81313 3.50890979e-03 -6.72991392e-02 4.72338010e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0089 -0.1711 12.0056 12.0069 -144.7649 -184.1089 -150.5404 -5.2361 0.1637 -0.2937 15.0398 -24.3042 9.2643 -5.2361 0.1637 -0.2937 -1.2920 -11.5825 261.4577 -0.3186 0.8240 -19.5405 0.5475 5.0302 202.1111 -5.7712 -259.0431 -7478.3923 -8020.4011 -61.6091 0.2934 -123.0373 26.5935 8.0030 -14.5202 -1036.0948 -1411.3319 -3112.5201 9.4008 8.1767 -114.5601 0 -1180.2217803 0.770521 0. 0.750392 6.381E-9 2.265E-6 11.1817512,-18.0695564,6.8878052,-3.8929061,0.1216856,-0.2183944 C01 [X(C20H13N2O4)] 0.0035089 -0.0672991 4.7233801 0.000001372 0.000000471 0.000000001 -0.000000383 -0.000002330 -0.000001920 0.000001278 0.000002572 0.000004084 0.000002633 0.000003628 -0.000001034 0.000001318 -0.000002505 0.000001271 0.000003331 0.000000204 -0.000002694 0.000002298 -0.000000172 0.000000522 0.000002461 -0.000000723 -0.000002149 0.000000880 -0.000000323 -0.000000499 0.000004040 0.000000028 -0.000001651 -0.000000503 -0.000000557 0.000000733 0.000001203 -0.000003389 0.000001345 -0.000000544 0.000003128 0.000001318 0.000001286 -0.000002981 -0.000000555 -0.000001489 -0.000000954 -0.000000912 -0.000001416 0.000002333 -0.000000172 0.000002060 0.000001223 -0.000000730 0.000000665 -0.000001301 -0.000002258 -0.000001932 -0.000001395 0.000000787 0.000002001 0.000000235 0.000000294 -0.000000965 0.000002374 -0.000001618 -0.000003238 -0.000004186 -0.000000121 -0.000001133 -0.000002157 0.000004303 -0.000003596 0.000000464 -0.000001807 -0.000002778 -0.000000332 0.000002049 -0.000000851 0.000003264 0.000001904 -0.000002213 0.000001399 -0.000001358 -0.000001249 0.000001405 -0.000000123 -0.000003958 0.000000240 -0.000000469 0.000000100 -0.000000868 0.000000459 -0.000000305 0.000000335 0.000000375 -0.000000095 -0.000002226 0.000000225 0.000000914 -0.000000213 -0.000000113 -0.000005619 0.000005526 -0.000003616 -0.000003496 -0.000003910 0.000000709 -0.000003621 0.000000752 0.000004818 0.000003883 -0.000004093 -0.000004799 0.000004424 -0.000000088 0.000003513 0.000003236 0.000005124 -0.000000114 332.22499999999985 AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s34;s34;s8;s37;s37;/rC:-.0011,-.0201,.9996;-.0193,-1.1667,.1162;-.0126,-.7093,-1.2388;-.1108,-2.542,.387;-.0565,-1.5983,-2.2963;-.1493,-3.4433,-.672;-.1675,-2.908,1.4057;-.1145,-2.9653,-1.9886;-.0545,-1.2743,-3.3298;-.2146,-4.5092,-.4964;-.0031,-.0467,2.4503;-.7571,.8871,3.1966;.746,-1.0083,3.1642;-.7625,.8514,4.5851;-1.3798,1.6083,2.6771;.7446,-1.0248,4.5539;1.366,-1.7143,2.6215;-.0081,-.0987,5.2926;-1.3693,1.5672,5.1339;1.3429,-1.7654,5.0782;.0206,1.1589,.1599;.1085,2.5233,.4823;.0216,.7526,-1.2112;.1516,3.4635,-.5423;.1582,2.8514,1.5142;.0701,1.6804,-2.2346;.1249,3.035,-1.8759;.0738,1.3951,-3.2793;.2141,4.5223,-.3267;.0125,-.1034,6.8002;.7569,.6093,7.1797;-.9575,.1908,7.2144;.2727,-1.0902,7.1956;.1715,4.0375,-2.9381;.1586,3.6447,-4.1091;.2208,5.2286,-2.6158;-.1567,-3.9277,-3.0873;-.2048,-5.1299,-2.8094;-.1416,-3.492,-4.243; Gaussian 09 GINC-KIMIK2187 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 0 0 0 332.22499999999985 AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s34;s34;s8;s37;s37;/rC:-.0011,-.0201,.9996;-.0193,-1.1667,.1162;-.0126,-.7093,-1.2388;-.1108,-2.542,.387;-.0565,-1.5983,-2.2963;-.1493,-3.4433,-.672;-.1675,-2.908,1.4057;-.1145,-2.9653,-1.9886;-.0545,-1.2743,-3.3298;-.2146,-4.5092,-.4964;-.0031,-.0467,2.4503;-.7571,.8871,3.1966;.746,-1.0083,3.1642;-.7625,.8514,4.5851;-1.3798,1.6083,2.6771;.7446,-1.0248,4.5539;1.366,-1.7143,2.6215;-.0081,-.0987,5.2926;-1.3693,1.5672,5.1339;1.3429,-1.7654,5.0782;.0206,1.1589,.1599;.1085,2.5233,.4823;.0216,.7526,-1.2112;.1516,3.4635,-.5423;.1582,2.8514,1.5142;.0701,1.6804,-2.2346;.1249,3.035,-1.8759;.0738,1.3951,-3.2793;.2141,4.5223,-.3267;.0125,-.1034,6.8002;.7569,.6093,7.1797;-.9575,.1908,7.2144;.2727,-1.0902,7.1956;.1715,4.0375,-2.9381;.1586,3.6447,-4.1091;.2208,5.2286,-2.6158;-.1567,-3.9277,-3.0873;-.2048,-5.1299,-2.8094;-.1416,-3.492,-4.243; 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 37 38 39 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 2 0 0 2 0 0 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -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 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -5.6000000 -5.6000000 -4.5500000 -5.6000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-190028.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 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 34 34 37 37 2 11 21 3 4 5 23 6 7 8 9 8 10 37 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 35 36 38 39 1.4476 1.451 1.4476 1.4302 1.4046 1.3822 1.4626 1.3912 1.0839 1.4024 1.0831 1.4011 1.0823 1.4612 1.4133 1.4126 1.389 1.0852 1.3897 1.0851 1.4044 1.0871 1.4036 1.087 1.5077 1.4047 1.4301 1.3913 1.084 1.3822 1.4011 1.0823 1.4023 1.083 1.4612 1.0982 1.0951 1.0945 1.2352 1.2349 1.2349 1.2352 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 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 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 27 27 35 8 8 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 34 34 34 37 37 37 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 37 37 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 35 36 36 38 39 39 126.555 106.9386 126.5063 108.9538 131.1994 119.7435 121.2678 107.5726 131.1506 119.2951 121.0144 119.6833 117.4091 122.515 120.0744 119.5804 121.0804 119.337 122.6681 118.5674 118.7602 121.1014 121.1355 117.763 120.861 119.5033 119.5595 120.857 119.5452 119.5387 121.2591 119.3381 119.4006 121.2662 119.3337 119.3989 117.987 120.8776 121.1241 131.2153 108.9485 119.7353 119.2979 121.0219 119.6735 107.583 131.1368 121.2724 119.5848 121.0799 119.3332 117.4181 122.5076 120.0729 122.6569 118.7824 118.5568 110.6587 111.4233 111.5501 107.1835 107.4067 108.4277 118.0728 118.2473 123.6799 118.2356 118.0885 123.6759 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 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 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 5 5 6 6 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 28 24 24 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 37 37 37 37 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 34 34 34 34 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 37 6 37 5 37 5 37 38 39 38 39 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 34 35 36 35 36 179.899 3.6983 -0.1481 -176.3487 -140.5655 39.3022 39.4905 -140.6418 -176.4793 -0.2357 3.4737 179.7173 -178.563 0.4647 -1.8549 177.1728 177.9617 -1.0582 2.1009 -176.9191 0.309 179.8677 -178.4599 1.0987 -0.6056 178.3554 178.2907 -2.7482 -0.8535 179.6895 178.1797 -1.2773 0.9891 -179.7743 -178.5809 0.6557 -0.7272 -179.9625 178.7393 -0.4959 179.8428 -0.1214 -0.8902 179.1455 179.5626 2.7513 -0.3094 -177.1207 179.7145 2.521 -0.4136 -177.607 0.8551 -178.6076 177.6647 -1.7981 0.611 -178.9991 177.8046 -1.8055 -0.6542 178.1376 178.8082 -2.4 -0.0756 -178.8643 179.5342 0.7455 -84.1525 34.9981 156.3332 94.6011 -146.2482 -24.9131 177.9739 -1.0837 2.0661 -176.9915 0.5195 -178.565 177.2659 -1.8187 -0.8446 179.6782 178.2259 -1.2513 -178.5429 1.0338 0.2984 179.8751 -0.71 -179.9784 178.7764 -0.492 0.973 -179.757 -178.6145 0.6555 179.3988 -0.6374 0.1 -179.9362 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|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. 0.00031 0.00316 0.00333 0.01019 0.01043 0.01297 0.01377 0.01529 0.01658 0.01682 0.01728 0.01737 0.01804 0.01821 0.01929 0.01963 0.02013 0.02032 0.02091 0.02177 0.02183 0.02330 0.02495 0.02537 0.02587 0.02605 0.02646 0.02683 0.02731 0.02884 0.02915 0.03029 0.05814 0.06072 0.11159 0.11240 0.11252 0.11448 0.11473 0.11889 0.11930 0.12188 0.12322 0.12341 0.12490 0.12617 0.13250 0.14777 0.15123 0.15762 0.16824 0.17286 0.17427 0.17591 0.18351 0.18610 0.18941 0.19318 0.19878 0.20077 0.20171 0.21664 0.22521 0.22842 0.23082 0.24481 0.24751 0.26852 0.28259 0.29660 0.30160 0.31375 0.31592 0.33328 0.33592 0.34114 0.34553 0.34872 0.35638 0.35895 0.36104 0.36131 0.36258 0.36510 0.36647 0.36843 0.37016 0.37217 0.38706 0.39202 0.39599 0.39815 0.40340 0.41456 0.42036 0.42897 0.44408 0.45097 0.45298 0.45844 0.46337 0.46410 0.46552 0.46613 0.50996 0.51721 0.51841 0.58589 0.58653 0.75156 0.75415 Angle between quadratic step and forces= 85.78 degrees. 1 2 0.00016062 0.00000005 0.00000005 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 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.73554 2.74191 2.73560 2.70260 2.65440 2.61203 2.76384 2.62898 2.04827 2.65010 2.04669 2.64763 2.04528 2.76134 2.67072 2.66948 2.62478 2.05065 2.62620 2.05057 2.65400 2.05433 2.65233 2.05415 2.84921 2.65445 2.70251 2.62908 2.04843 2.61196 2.64762 2.04526 2.65003 2.04664 2.76136 2.07528 2.06936 2.06836 2.33419 2.33364 2.33360 2.33417 2.20880 1.86643 2.20795 1.90160 2.28986 2.08992 2.11652 1.87750 2.28901 2.08209 2.11210 2.08887 2.04918 2.13829 2.09569 2.08707 2.11325 2.08282 2.14096 2.06939 2.07276 2.11362 2.11421 2.05535 2.10942 2.08573 2.08671 2.10935 2.08646 2.08634 2.11637 2.08284 2.08393 2.11649 2.08277 2.08390 2.05926 2.10971 2.11401 2.29014 1.90151 2.08977 2.08214 2.11223 2.08870 1.87768 2.28877 2.11660 2.08715 2.11324 2.08276 2.04933 2.13816 2.09567 2.14077 2.07314 2.06921 1.93136 1.94470 1.94692 1.87070 1.87460 1.89242 2.06076 2.06380 2.15862 2.06360 2.06103 2.15855 3.13983 0.06455 -0.00258 -3.07787 -2.45333 0.68595 0.68924 -2.45466 -3.08014 -0.00411 0.06063 3.13666 -3.11651 0.00811 -0.03237 3.09225 3.10602 -0.01847 0.03667 -3.08782 0.00539 3.13928 -3.11471 0.01918 -0.01057 3.11289 3.11176 -0.04797 -0.01490 3.13617 3.10982 -0.02229 0.01726 -3.13765 -3.11682 0.01144 -0.01269 -3.14094 3.11959 -0.00866 3.13885 -0.00212 -0.01554 3.12668 3.13396 0.04802 -0.00540 -3.09134 3.13661 0.04400 -0.00722 -3.09983 0.01493 -3.11729 3.10083 -0.03138 0.01066 -3.12412 3.10328 -0.03151 -0.01142 3.10909 3.12079 -0.04189 -0.00132 -3.12177 3.13346 0.01301 -1.46874 0.61083 2.72853 1.65110 -2.55251 -0.43482 3.10623 -0.01891 0.03606 -3.08908 0.00907 -3.11655 3.09387 -0.03174 -0.01474 3.13598 3.11063 -0.02184 -3.11616 0.01804 0.00521 3.13941 -0.01239 -3.14122 3.12024 -0.00859 0.01698 -3.13735 -3.11741 0.01144 3.13110 -0.01112 0.00175 -3.14048 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 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00069 0.00067 0.00066 0.00070 0.00068 0.00067 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00018 0.00019 0.00017 0.00019 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00069 0.00067 0.00066 0.00070 0.00068 0.00067 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00018 0.00019 0.00017 0.00019 2.73555 2.74191 2.73560 2.70260 2.65440 2.61203 2.76384 2.62899 2.04827 2.65009 2.04669 2.64763 2.04528 2.76135 2.67072 2.66947 2.62477 2.05065 2.62621 2.05057 2.65400 2.05433 2.65232 2.05415 2.84921 2.65445 2.70250 2.62909 2.04844 2.61197 2.64762 2.04526 2.65002 2.04664 2.76136 2.07528 2.06937 2.06835 2.33419 2.33364 2.33360 2.33417 2.20881 1.86643 2.20795 1.90160 2.28986 2.08992 2.11652 1.87750 2.28901 2.08209 2.11209 2.08887 2.04918 2.13829 2.09568 2.08707 2.11326 2.08282 2.14095 2.06940 2.07276 2.11362 2.11422 2.05535 2.10943 2.08572 2.08671 2.10936 2.08645 2.08634 2.11637 2.08284 2.08393 2.11650 2.08277 2.08391 2.05926 2.10969 2.11404 2.29014 1.90151 2.08978 2.08214 2.11223 2.08870 1.87768 2.28877 2.11660 2.08715 2.11325 2.08275 2.04934 2.13816 2.09566 2.14076 2.07315 2.06921 1.93136 1.94469 1.94693 1.87069 1.87462 1.89241 2.06075 2.06380 2.15864 2.06359 2.06102 2.15857 3.13983 0.06454 -0.00257 -3.07786 -2.45333 0.68597 0.68923 -2.45466 -3.08015 -0.00412 0.06063 3.13666 -3.11652 0.00810 -0.03237 3.09224 3.10603 -0.01846 0.03667 -3.08782 0.00539 3.13928 -3.11471 0.01918 -0.01056 3.11290 3.11176 -0.04796 -0.01490 3.13618 3.10982 -0.02229 0.01727 -3.13765 -3.11682 0.01145 -0.01270 -3.14094 3.11959 -0.00866 3.13887 -0.00210 -0.01552 3.12670 3.13397 0.04802 -0.00540 -3.09135 3.13660 0.04400 -0.00721 -3.09982 0.01492 -3.11729 3.10084 -0.03138 0.01066 -3.12412 3.10326 -0.03152 -0.01142 3.10910 3.12079 -0.04188 -0.00132 -3.12178 3.13346 0.01300 -1.46805 0.61150 2.72919 1.65180 -2.55183 -0.43415 3.10623 -0.01892 0.03605 -3.08909 0.00907 -3.11655 3.09388 -0.03174 -0.01473 3.13599 3.11064 -0.02183 -3.11616 0.01805 0.00521 3.13942 -0.01240 -3.14123 3.12023 -0.00860 0.01698 -3.13735 -3.11741 0.01144 3.13128 -0.01093 0.00192 -3.14029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001184 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.119180e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 34 34 37 37 2 11 21 3 4 5 23 6 7 8 9 8 10 37 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 35 36 38 39 1.4476 1.451 1.4476 1.4302 1.4046 1.3822 1.4626 1.3912 1.0839 1.4024 1.0831 1.4011 1.0823 1.4612 1.4133 1.4126 1.389 1.0852 1.3897 1.0851 1.4044 1.0871 1.4036 1.087 1.5077 1.4047 1.4301 1.3913 1.084 1.3822 1.4011 1.0823 1.4023 1.083 1.4612 1.0982 1.0951 1.0945 1.2352 1.2349 1.2349 1.2352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 27 27 35 8 8 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 34 34 34 37 37 37 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 37 37 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 35 36 36 38 39 39 126.555 106.9386 126.5063 108.9538 131.1994 119.7435 121.2678 107.5726 131.1506 119.2951 121.0144 119.6833 117.4091 122.515 120.0744 119.5804 121.0804 119.337 122.6681 118.5674 118.7602 121.1014 121.1355 117.763 120.861 119.5033 119.5595 120.857 119.5452 119.5387 121.2591 119.3381 119.4006 121.2662 119.3337 119.3989 117.987 120.8776 121.1241 131.2153 108.9485 119.7353 119.2979 121.0219 119.6735 107.583 131.1368 121.2724 119.5848 121.0799 119.3332 117.4181 122.5076 120.0729 122.6569 118.7824 118.5568 110.6587 111.4233 111.5501 107.1835 107.4067 108.4277 118.0728 118.2473 123.6799 118.2356 118.0885 123.6759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 5 5 6 6 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 28 24 24 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 37 37 37 37 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 34 34 34 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 37 6 37 5 37 5 37 38 39 38 39 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 34 35 36 35 179.899 3.6983 -0.1481 -176.3487 -140.5655 39.3022 39.4905 -140.6418 -176.4793 -0.2357 3.4737 179.7173 -178.563 0.4647 -1.8549 177.1728 177.9617 -1.0582 2.1009 -176.9191 0.309 179.8677 -178.4599 1.0987 -0.6056 178.3554 178.2907 -2.7482 -0.8535 179.6895 178.1797 -1.2773 0.9891 -179.7743 -178.5809 0.6557 -0.7272 -179.9625 178.7393 -0.4959 179.8428 -0.1214 -0.8902 179.1455 179.5626 2.7513 -0.3094 -177.1207 179.7145 2.521 -0.4136 -177.607 0.8551 -178.6076 177.6647 -1.7981 0.611 -178.9991 177.8046 -1.8055 -0.6542 178.1376 178.8082 -2.4 -0.0756 -178.8643 179.5342 0.7455 -84.1525 34.9981 156.3332 94.6011 -146.2482 -24.9131 177.9739 -1.0837 2.0661 -176.9915 0.5195 -178.565 177.2659 -1.8187 -0.8446 179.6782 178.2259 -1.2513 -178.5429 1.0338 0.2984 179.8751 -0.71 -179.9784 178.7764 -0.492 0.973 -179.757 -178.6145 0.6555 179.3988 -0.6374 0.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 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 -0.0384075306 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.447587 0.000000 2.342163 1.430155 0.000000 2.597539 1.404649 2.451867 0.000000 3.654728 2.451113 1.382224 2.844976 0.000000 3.812408 2.412638 2.795405 1.391196 2.459825 0.000000 2.921088 2.171823 3.442618 1.083898 3.928424 2.145629 0.000000 4.197179 2.770199 2.379460 2.413049 1.402371 1.401068 3.395168 0.000000 4.507683 3.447826 2.166319 3.927461 1.083062 3.431783 5.010635 2.159152 0.000000 4.736693 3.403803 3.877009 2.159039 3.426075 1.082314 2.486814 2.149488 4.303307 0.000000 1.450956 2.588965 3.748179 3.239600 4.994086 4.615941 3.050461 5.313590 5.909211 5.351844 0.000000 2.494225 3.775067 4.772373 4.479920 6.069602 5.838445 4.237665 6.491497 6.910733 6.561488 1.413285 0.000000 2.494075 3.146646 4.477926 3.286210 5.550668 4.631165 2.745170 5.578707 6.548556 5.155586 1.412630 2.419266 0.000000 3.767604 4.959428 6.075853 5.437202 7.338477 6.815952 4.959411 7.628885 8.225840 7.406650 2.437315 1.388972 2.784399 0.000000 2.714099 4.013692 4.751335 4.907060 6.063720 6.184558 4.845918 6.654857 6.793264 6.989494 2.164599 1.085156 3.406232 2.143348 0.000000 3.768069 4.505168 5.850477 4.516179 6.920675 5.827342 3.780122 6.878019 7.927945 6.210224 2.437350 2.784357 1.389727 2.406755 3.868827 0.000000 2.714766 2.914685 4.220480 2.803322 5.120708 4.016532 2.292282 5.000947 6.134213 4.475621 2.164427 3.406712 1.085116 3.869018 4.310666 2.143772 0.000000 4.293743 5.285463 6.559926 5.481328 7.735849 6.839827 4.798547 7.825899 8.702279 7.280728 2.842787 2.434375 2.434348 1.404437 3.411117 1.403555 3.410786 0.000000 4.635088 5.871486 6.901822 6.403297 8.182465 7.765461 5.947429 8.535113 9.024237 8.364081 3.416570 2.142587 3.871351 1.087103 2.457129 3.394623 4.956082 2.157141 0.000000 4.635533 5.180355 6.546617 4.972286 7.508030 6.173116 4.132114 7.314625 8.537477 6.405562 3.416436 3.871297 2.143140 3.394731 4.955833 1.087010 2.457407 2.156253 4.297218 0.000000 1.447617 2.326406 2.334093 3.710196 3.693446 4.679867 4.257624 4.652253 4.254875 5.710891 2.588437 3.146425 3.774770 4.504429 2.915390 4.959792 4.015574 5.284595 5.180660 5.872856 0.000000 2.597754 3.710328 3.664253 5.070901 4.973494 6.082647 5.516144 6.023236 5.383282 7.107652 3.238889 3.285360 4.480092 4.515153 2.805275 5.437947 4.910684 5.479727 4.973466 6.406248 1.404676 0.000000 2.342071 2.333978 1.462561 3.664156 2.590406 4.233782 4.503767 3.800683 2.932911 5.315385 3.747850 4.478079 4.771812 5.849939 4.220849 6.076036 4.752127 6.559391 6.546693 6.902466 1.430107 2.451746 0.000000 3.812618 4.679948 4.233780 6.082631 5.361192 6.914549 6.670285 6.594863 5.500845 7.981295 4.615301 4.630598 5.838514 5.826509 4.018926 6.816667 6.188202 6.838147 6.174778 7.768610 2.412742 1.391251 2.795304 0.000000 2.921592 4.258100 4.504151 5.516480 5.862301 6.670621 5.769651 6.795440 6.366370 7.639436 3.049818 2.743459 4.238548 3.778609 2.294169 4.960678 4.850852 4.796546 4.133335 5.951588 2.171998 1.083983 3.442671 2.145642 0.000000 3.654655 3.693282 2.590233 4.973350 3.281787 5.361144 5.861880 4.655888 3.153610 6.435381 4.993619 5.550734 6.069008 6.920097 5.121737 7.338646 6.065031 7.734951 7.508591 8.183587 2.451097 2.844835 1.382190 2.459656 3.928387 0.000000 4.197390 4.652312 3.800662 6.023243 4.655922 6.594901 6.795153 6.006142 4.551465 7.676857 5.313155 5.578663 6.491316 6.877496 5.003005 7.629432 6.657563 7.824669 7.316050 8.537479 2.770416 2.413144 2.379513 1.401063 3.395265 1.402334 0.000000 4.507457 4.254505 2.932484 5.382968 3.153338 5.500629 6.365825 4.551258 2.672870 6.533616 5.908722 6.548680 6.909927 7.927374 6.134948 8.225823 6.793909 8.701473 8.537815 9.024861 3.447724 3.927302 2.166192 3.431628 5.010587 1.083036 2.159081 0.000000 4.736926 5.711004 5.315391 7.107663 6.435433 7.981317 7.639121 7.676835 6.533820 9.043297 5.351128 5.154711 6.561751 6.209222 4.478286 7.407517 6.993843 7.278666 6.407608 8.367988 3.403885 2.159077 3.876905 1.082306 2.486735 3.425916 2.149436 4.303182 0.000000 5.801219 6.768129 8.061870 6.862259 9.218810 8.186285 6.082697 9.243886 10.197634 8.526680 4.350292 3.815701 3.817993 2.533604 4.676292 2.535926 4.678545 1.507735 2.734384 2.738184 6.759203 6.842843 8.057041 8.164164 6.057519 9.209340 9.226974 10.190456 8.498805 0.000000 6.258170 7.324624 8.555868 7.538163 9.763744 8.882251 6.823884 9.879009 10.707729 9.277211 4.834810 4.270246 4.329058 3.016558 5.082967 3.092818 5.152453 2.155832 3.102215 3.224760 7.079682 6.995675 8.424342 8.254806 6.122378 9.499869 9.396179 10.510723 8.482465 1.098193 0.000000 6.291509 7.287494 8.553374 7.402558 9.719407 8.720973 6.630836 9.765576 10.683705 9.060874 4.864562 4.082656 4.554528 2.718062 4.772227 3.384274 5.488472 2.162992 2.528355 3.698961 7.187485 7.204047 8.500930 8.491567 6.388732 9.620699 9.586198 10.612812 8.775108 1.095060 1.765148 0.000000 6.293740 7.085867 8.447876 6.972194 9.511248 8.222825 6.084528 9.381661 10.532094 8.431782 4.866541 4.578535 4.059917 3.414206 5.516273 2.684381 4.744233 2.164159 3.742864 2.466716 7.390785 7.625854 8.610147 8.979217 6.915804 9.830875 9.966582 10.767574 9.385587 1.094528 1.767252 1.776205 0.000000 5.656741 6.037277 5.045158 7.377351 5.676815 7.823005 8.198964 7.072633 5.330967 8.897028 6.763546 6.958503 7.939000 8.223192 6.311749 9.060022 8.088168 9.213243 8.580956 9.965310 4.231581 3.741060 3.714172 2.463678 4.607568 2.461891 1.461249 2.666172 2.656343 10.583266 10.698814 10.915321 11.357623 0.000000 6.289219 6.405782 5.217755 7.652591 5.551698 7.883326 8.570677 6.947128 4.984841 8.926175 7.528460 7.862243 8.654234 9.178164 7.250264 9.858679 8.687729 10.120859 9.595977 10.727469 4.941873 4.726575 4.096390 3.571413 5.678954 2.716590 2.315114 2.399269 3.883265 11.536077 11.705045 11.891004 12.256780 1.235202 0.000000 6.377202 6.958549 6.099954 8.337180 6.840010 8.894725 9.084454 8.224681 6.547719 9.975293 7.317385 7.320397 8.519558 8.484042 6.609382 9.528011 8.771786 9.538066 8.717324 10.458193 4.930182 4.114527 4.695445 2.723931 4.765689 3.571757 2.316965 3.893311 2.395605 10.822839 10.843302 11.108581 11.670234 1.234911 2.177733 0.000000 5.656545 4.231353 3.714236 3.740782 2.462050 2.463394 4.607264 1.461240 2.666458 2.655956 6.763939 7.939131 6.958435 9.059367 8.085266 8.223545 6.309352 9.214483 9.962586 8.579069 6.037362 7.377509 5.045427 7.823206 8.199371 5.677135 7.072934 5.331204 8.897253 10.602687 11.261924 11.123332 10.675880 7.973350 7.647506 9.176195 0.000000 6.376541 4.929541 4.695240 4.113800 3.571765 2.723258 4.764968 2.316800 3.893549 2.394768 7.317373 8.519442 7.319559 9.527066 8.768438 8.483539 6.605126 9.539094 10.454844 8.713740 6.958254 8.336966 6.099929 8.894627 9.084445 6.840120 8.224764 6.547828 9.975215 10.846989 11.560504 11.373325 10.800316 9.176057 8.877796 10.369080 1.234890 0.000000 6.289574 4.942113 4.096939 4.726603 2.717124 3.571312 5.678853 2.315286 2.399986 3.882885 7.529245 8.654617 7.862820 9.858263 8.685272 9.179173 7.249416 10.122275 10.725180 9.595329 6.406489 7.653401 5.218668 7.884207 8.571718 5.552724 6.948104 4.985815 8.927096 11.552438 12.169901 12.062368 11.695400 7.648143 7.144240 8.878502 1.235191 2.177663 0.000000 0.1918684 0.1523822 0.0860629 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= 416 RedAO= T EigKep= 2.83D-04 NBF= 416 NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416 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= 405 405 405 405 405 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -1180.22178025994 -1180.22178026 1 0.7705 1.169347748910e+03 -6.905763251951e+03 2.475705867049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 797956 IEndB= 797956 NGot= 5502926848 MDV= 5502565533 LenX= 5502565533 LenY= 5502392036 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. Fock matrices will be formed incrementally for 20 cycles. 0.7705 Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) 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= 5502925622 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.84D-14 1.00D-09 XBig12= 1.65D+03 2.38D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.84D-14 1.00D-09 XBig12= 3.96D+02 4.68D+00. 117 vectors produced by pass 2 Test12= 5.84D-14 1.00D-09 XBig12= 5.47D+00 4.77D-01. 117 vectors produced by pass 3 Test12= 5.84D-14 1.00D-09 XBig12= 1.60D-01 7.21D-02. 117 vectors produced by pass 4 Test12= 5.84D-14 1.00D-09 XBig12= 1.31D-03 5.27D-03. 117 vectors produced by pass 5 Test12= 5.84D-14 1.00D-09 XBig12= 5.38D-06 2.68D-04. 100 vectors produced by pass 6 Test12= 5.84D-14 1.00D-09 XBig12= 2.61D-08 1.68D-05. 32 vectors produced by pass 7 Test12= 5.84D-14 1.00D-09 XBig12= 1.04D-10 8.84D-07. 3 vectors produced by pass 8 Test12= 5.84D-14 1.00D-09 XBig12= 4.77D-13 5.87D-08. 2 vectors produced by pass 9 Test12= 5.84D-14 1.00D-09 XBig12= 3.98D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 839 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 392.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.637 -10.556 501.528 -0.138 0.172 559.630 163.373 -19.630 649.334 -0.502 0.800 668.323 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H N O O N O O 13 13 13 13 13 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 13 1 1 13 1 1 1 14 17 17 14 17 17 0.05580 -0.01933 0.00961 0.01446 -0.00956 -0.00781 -0.00206 0.01454 0.00074 0.00045 -0.01803 0.01604 0.01629 -0.00676 -0.00144 -0.00684 -0.00147 0.01201 0.00078 0.00080 -0.01931 0.01445 0.00959 -0.00781 -0.00206 -0.00955 0.01453 0.00074 0.00045 -0.00302 0.00353 0.00106 0.00073 -0.00525 0.00353 0.00227 -0.00525 0.00228 0.00353 62.72789 -21.72560 10.80212 16.25025 -10.74794 -8.77762 -9.22549 16.34541 3.28915 1.99631 -20.27266 18.03520 18.30985 -7.60069 -6.44271 -7.69262 -6.56179 13.50043 3.50595 3.55476 -21.71021 16.23934 10.78332 -8.77671 -9.22225 -10.74106 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