Gaussian 09 GINC-KIMIK2188 EGARCIAP Opt freq EM64L-G09RevD.01 22-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 41 41 (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:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(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:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0007,-.0042,.4993;-.0015,-1.2664,-.2322;.6338,-1.4021,-1.4934;-.6353,-2.4278,.267;.6365,-2.5968,-2.1925;1.1646,-.5519,-1.9105;-.6491,-3.6273,-.4356;-1.1599,-2.3762,1.2161;-.011,-3.7476,-1.6873;1.1811,-2.6529,-3.1298;-1.1896,-4.4658,-.0117;.0003,-.0027,1.9629;-.6728,.9981,2.7047;.669,-1.0022,2.7103;-.6765,.9942,4.0953;-1.2172,1.7725,2.1731;.6628,-.997,4.1009;1.2109,-1.7816,2.1834;-.0075,.0004,4.8263;-1.2195,1.7727,4.6274;1.1959,-1.779,4.6376;-.0072,1.2627,-.2289;.6517,2.4135,.2599;-.6766,1.412,-1.4698;.6435,3.6224,-.4273;1.1883,2.3547,1.2019;-.6853,2.6108,-2.1627;-1.2073,.5625,-1.8885;-.0249,3.7556,-1.6616;-1.199,2.659,-3.1176;1.1595,4.4682,.0123;.0151,.0192,6.3355;.8904,.5661,6.7122;-.8741,.5114,6.7439;.0658,-.9941,6.7489;-.0168,4.9671,-2.4186;-.6911,5.0142,-3.452;.6638,5.9101,-2.0036;.0369,-4.9693,-2.4123;-.5534,-5.9484,-1.9458;.6661,-4.9934,-3.4745; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-120612.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 40 41 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 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 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 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 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 R43 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 22 22 23 23 24 24 25 25 27 27 29 32 32 32 36 36 39 39 2 12 22 3 4 5 6 7 8 9 10 9 11 39 13 14 15 16 17 18 19 20 19 21 32 23 24 25 26 27 28 29 31 29 30 36 33 34 35 37 38 40 41 1.4589 1.4636 1.4612 1.4187 1.4141 1.3842 1.0856 1.3902 1.0857 1.4138 1.0855 1.4101 1.0839 1.4214 1.4159 1.4159 1.3906 1.0856 1.3906 1.0857 1.4034 1.0881 1.4037 1.0881 1.5095 1.4133 1.4179 1.3906 1.0857 1.3847 1.0856 1.41 1.0839 1.4134 1.0854 1.4285 1.0987 1.0954 1.0955 1.2348 1.2348 1.2348 1.2348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 19 19 19 33 33 34 29 29 37 9 9 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 32 32 32 32 32 32 36 36 36 39 39 39 12 22 22 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 39 39 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 32 32 23 24 24 25 26 26 27 28 28 29 31 31 29 30 30 27 36 36 33 34 35 34 35 35 37 38 38 40 41 41 120.1544 120.0147 119.8304 121.8891 122.2613 115.8495 122.1683 119.0521 118.7466 122.3208 119.0899 118.5556 121.4097 118.7983 119.7521 121.1783 118.3445 120.4524 117.0674 120.1255 122.7722 121.6195 121.8335 116.5466 121.5447 119.0818 119.3583 121.5394 119.0967 119.3576 121.4401 119.234 119.3222 121.4407 119.2335 119.3241 117.488 121.2783 121.2216 122.1112 121.9738 115.915 122.2921 119.1009 118.6063 122.1465 119.0758 118.7757 121.1684 118.3674 120.4628 121.3945 118.7918 119.8062 117.0827 122.7742 120.1117 111.1554 111.4731 111.4992 107.1717 107.1121 108.2136 118.2114 118.2113 123.5772 118.2114 118.2113 123.5772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 22 22 2 2 22 22 2 2 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 15 15 17 17 17 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 31 31 24 24 30 30 25 25 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 2 2 2 2 12 12 12 12 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 39 39 39 39 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 32 32 32 32 32 32 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 36 3 4 3 4 13 14 13 14 23 24 23 24 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 39 7 39 5 39 5 39 40 41 40 41 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 32 17 32 15 32 15 32 33 34 35 33 34 35 25 26 25 26 27 28 27 28 29 31 29 31 29 30 29 30 27 36 27 36 25 36 25 36 37 38 37 38 -148.1178 32.011 32.1672 -147.704 -146.0188 33.756 33.6967 -146.5285 -146.5989 33.447 33.6853 -146.2689 -179.9965 2.1213 -0.1175 -177.9998 179.2971 1.4413 -0.5814 -178.4372 0.6836 -177.0123 178.572 0.8761 0.7282 -177.4671 178.5949 0.3997 -0.5376 -178.4464 177.1367 -0.7721 -0.1519 177.6969 178.0055 -4.1457 -179.2147 0.7626 3.0 -177.0227 179.6726 1.1023 -0.1136 -178.6839 -179.8141 1.1054 -0.0284 -179.109 0.2817 -179.0185 178.8482 -0.4521 0.0071 -179.5068 179.0852 -0.4286 -0.2927 178.4505 179.0069 -2.2498 0.1504 -178.5937 179.6638 0.9198 -91.325 28.174 149.234 87.3714 -153.1296 -32.0697 -179.7362 0.5781 0.2206 -179.4652 179.9853 0.5005 0.0285 -179.4564 -0.3332 179.247 179.354 -1.0657 -0.1699 178.8323 179.3164 -1.6813 0.1817 -177.7805 -179.3898 2.648 0.0637 178.083 -178.9285 -0.9093 -176.0521 3.9252 6.0453 -173.9773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 246 0.10000e-02 0.10000e-05 F 41 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= 420 RedAO= T EigKep= 3.94D-04 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Berny optimization. local minimum Step number 32 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00179 0.00493 0.01031 0.01273 0.01320 0.01620 0.01698 0.01760 0.01790 0.01807 0.01864 0.01909 0.01932 0.01952 0.01983 0.01997 0.02009 0.02045 0.02055 0.02074 0.02079 0.02085 0.02100 0.02107 0.02114 0.02126 0.02128 0.02144 0.02154 0.02167 0.02484 0.02587 0.04364 0.06691 0.07223 0.11071 0.11212 0.13776 0.15425 0.15870 0.15972 0.15989 0.15995 0.15999 0.16006 0.16015 0.16020 0.16054 0.16058 0.16068 0.16149 0.16335 0.18991 0.21948 0.21979 0.22024 0.22284 0.22621 0.22964 0.22977 0.23215 0.24138 0.24568 0.24704 0.24945 0.25002 0.25059 0.25092 0.25180 0.26800 0.29594 0.31561 0.33028 0.33815 0.34159 0.34199 0.34545 0.35040 0.35046 0.35193 0.35228 0.35315 0.35318 0.35329 0.35343 0.35369 0.35466 0.35556 0.35904 0.36509 0.37914 0.38550 0.40032 0.40476 0.40796 0.40900 0.41046 0.42244 0.43003 0.43249 0.43332 0.43779 0.44163 0.44227 0.45045 0.45668 0.46255 0.47598 0.47684 0.48052 0.49303 0.51371 0.64247 0.87172 0.89216 0.89638 -1.33392577e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 2.75251 2.76462 2.75258 2.68196 2.68181 2.61714 2.04894 2.61711 2.04850 2.64285 2.04599 2.64281 2.04603 2.75447 2.67356 2.67147 2.62406 2.05121 2.62640 2.05117 2.65408 2.05469 2.65155 2.05442 2.84972 2.68182 2.68195 2.61710 2.04850 2.61715 2.04893 2.64279 2.04603 2.64285 2.04598 2.75449 2.07528 2.06995 2.06825 2.33555 2.33562 2.33561 2.33556 2.09232 2.09939 2.09148 2.11875 2.11170 2.05269 2.11976 2.08480 2.07817 2.11925 2.08306 2.08048 2.07718 2.11496 2.09098 2.07772 2.11507 2.09033 2.11972 2.08166 2.08181 2.11720 2.11807 2.04791 2.11373 2.08315 2.08586 2.11370 2.08382 2.08539 2.11671 2.08255 2.08388 2.11678 2.08236 2.08403 2.05747 2.10925 2.11628 2.11160 2.11888 2.05267 2.11928 2.08309 2.08042 2.11976 2.08481 2.07815 2.07771 2.11508 2.09033 2.07719 2.11495 2.09097 2.11971 2.08179 2.08169 1.93286 1.94412 1.94748 1.86928 1.87545 1.89144 2.06237 2.06226 2.15856 2.06227 2.06236 2.15856 -2.57012 0.56179 0.57115 -2.58012 -2.51378 0.62536 0.62814 -2.51591 -2.58103 0.57056 0.56024 -2.57136 3.13201 0.02343 -0.00022 -3.10879 -3.14061 0.03150 -0.00835 -3.11942 0.00668 -3.12193 3.11538 -0.01323 0.01012 -3.11960 3.12123 -0.00848 -0.00495 3.13728 3.12384 -0.01711 -0.00337 3.13759 3.12652 -0.01571 3.12380 -0.01792 -0.01717 3.12430 3.13582 0.02626 -0.00341 -3.11298 3.13830 0.02210 -0.00566 -3.12185 0.01119 -3.12075 3.12071 -0.01122 0.00720 -3.12736 3.12337 -0.01119 -0.00956 3.11185 3.12236 -0.03941 0.00044 -3.12089 3.13499 0.01367 -1.41726 0.66114 2.77756 1.70346 -2.50132 -0.38490 -3.14020 0.03180 -0.00823 -3.11942 3.13167 0.02312 -0.00026 -3.10880 0.01000 -3.11969 3.12123 -0.00846 0.00665 -3.12193 3.11532 -0.01326 -0.00332 3.13759 3.12654 -0.01574 -0.00492 3.13736 3.12384 -0.01707 3.12478 -0.01670 -0.01748 3.12423 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 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-0.00002 0.00000 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00036 0.00034 0.00036 0.00034 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00009 -0.00001 0.00008 0.00000 -0.00009 0.00001 -0.00009 -0.00021 -0.00019 -0.00020 -0.00011 -0.00009 -0.00011 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00006 -0.00008 -0.00006 2.75253 2.76462 2.75253 2.68196 2.68180 2.61714 2.04893 2.61712 2.04850 2.64283 2.04599 2.64279 2.04602 2.75452 2.67355 2.67146 2.62406 2.05121 2.62640 2.05117 2.65408 2.05469 2.65154 2.05442 2.84972 2.68183 2.68197 2.61710 2.04849 2.61714 2.04893 2.64279 2.04603 2.64284 2.04598 2.75449 2.07528 2.06995 2.06825 2.33556 2.33563 2.33561 2.33556 2.09229 2.09940 2.09150 2.11875 2.11170 2.05270 2.11976 2.08481 2.07816 2.11924 2.08307 2.08047 2.07717 2.11495 2.09100 2.07772 2.11505 2.09035 2.11973 2.08167 2.08179 2.11720 2.11806 2.04792 2.11373 2.08315 2.08586 2.11370 2.08382 2.08539 2.11671 2.08255 2.08388 2.11678 2.08236 2.08403 2.05748 2.10926 2.11627 2.11161 2.11889 2.05265 2.11929 2.08310 2.08041 2.11976 2.08482 2.07814 2.07772 2.11506 2.09035 2.07720 2.11493 2.09098 2.11970 2.08179 2.08170 1.93287 1.94412 1.94748 1.86930 1.87544 1.89143 2.06237 2.06228 2.15854 2.06227 2.06236 2.15855 -2.57004 0.56188 0.57125 -2.58002 -2.51375 0.62536 0.62815 -2.51592 -2.58113 0.57044 0.56015 -2.57146 3.13199 0.02341 -0.00024 -3.10883 -3.14062 0.03148 -0.00835 -3.11943 0.00671 -3.12192 3.11542 -0.01321 0.01014 -3.11958 3.12126 -0.00846 -0.00496 3.13726 3.12385 -0.01711 -0.00338 3.13758 3.12651 -0.01571 3.12416 -0.01758 -0.01681 3.12464 3.13582 0.02625 -0.00339 -3.11297 3.13830 0.02213 -0.00567 -3.12185 0.01118 -3.12075 3.12071 -0.01122 0.00721 -3.12736 3.12336 -0.01121 -0.00957 3.11193 3.12235 -0.03933 0.00044 -3.12097 3.13500 0.01358 -1.41747 0.66095 2.77736 1.70335 -2.50142 -0.38501 -3.14021 0.03181 -0.00822 -3.11939 3.13168 0.02315 -0.00026 -3.10879 0.01000 -3.11970 3.12121 -0.00849 0.00665 -3.12192 3.11530 -0.01327 -0.00332 3.13758 3.12654 -0.01574 -0.00492 3.13736 3.12384 -0.01707 3.12471 -0.01675 -0.01756 3.12417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000870 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.945069e-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 R43 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 22 22 23 23 24 24 25 25 27 27 29 32 32 32 36 36 39 39 2 12 22 3 4 5 6 7 8 9 10 9 11 39 13 14 15 16 17 18 19 20 19 21 32 23 24 25 26 27 28 29 31 29 30 36 33 34 35 37 38 40 41 1.4566 1.463 1.4566 1.4192 1.4192 1.3849 1.0843 1.3849 1.084 1.3985 1.0827 1.3985 1.0827 1.4576 1.4148 1.4137 1.3886 1.0855 1.3898 1.0854 1.4045 1.0873 1.4031 1.0872 1.508 1.4192 1.4192 1.3849 1.084 1.3849 1.0842 1.3985 1.0827 1.3985 1.0827 1.4576 1.0982 1.0954 1.0945 1.2359 1.236 1.236 1.2359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 19 19 19 33 33 34 29 29 37 9 9 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 32 32 32 32 32 32 36 36 36 39 39 39 12 22 22 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 39 39 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 32 32 23 24 24 25 26 26 27 28 28 29 31 31 29 30 30 27 36 36 33 34 35 34 35 35 37 38 38 40 41 41 119.881 120.2863 119.8327 121.3955 120.9916 117.6107 121.4533 119.4501 119.0701 121.424 119.3503 119.203 119.0134 121.1782 119.8043 119.0448 121.1844 119.7673 121.4508 119.2704 119.2787 121.3068 121.3562 117.3368 121.108 119.3559 119.5109 121.1059 119.394 119.4842 121.2783 119.3216 119.3978 121.2826 119.3102 119.406 117.8846 120.851 121.254 120.9859 121.4027 117.6091 121.426 119.3521 119.1994 121.4533 119.4508 119.0694 119.0443 121.1849 119.7673 119.0142 121.1777 119.8039 121.4502 119.2776 119.2722 110.7448 111.3898 111.5824 107.1021 107.4551 108.3715 118.1651 118.1587 123.6762 118.1591 118.1647 123.6761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 22 22 2 2 22 22 2 2 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 15 15 17 17 17 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 31 31 24 24 30 30 25 25 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 2 2 2 2 12 12 12 12 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 39 39 39 39 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 32 32 32 32 32 32 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 3 4 3 4 13 14 13 14 23 24 23 24 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 39 7 39 5 39 5 39 40 41 40 41 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 32 17 32 15 32 15 32 33 34 35 33 34 35 25 26 25 26 27 28 27 28 29 31 29 31 29 30 29 30 27 36 27 36 25 36 25 36 37 38 37 -147.2569 32.1884 32.7245 -147.8302 -144.0288 35.8306 35.9897 -144.1509 -147.8819 32.6906 32.0996 -147.328 179.4511 1.3426 -0.0123 -178.1207 -179.9439 1.805 -0.4782 -178.7294 0.3826 -178.8735 178.498 -0.758 0.5797 -178.7398 178.8333 -0.4861 -0.2834 179.753 178.983 -0.9805 -0.193 179.7706 179.1363 -0.9002 178.9808 -1.0267 -0.9835 179.009 179.6695 1.5043 -0.1953 -178.3605 179.8111 1.2665 -0.3242 -178.8688 0.641 -178.8055 178.8034 -0.6431 0.4125 -179.1846 178.9558 -0.6413 -0.5479 178.2958 178.8983 -2.258 0.0251 -178.8137 179.6218 0.783 -81.2031 37.8803 159.1425 97.6013 -143.3153 -22.053 -179.9201 1.8218 -0.4715 -178.7296 179.4315 1.3248 -0.0147 -178.1213 0.5727 -178.7453 178.8335 -0.4845 0.3809 -178.8733 178.4946 -0.7595 -0.1903 179.7705 179.1376 -0.9016 -0.2818 179.7574 178.9828 -0.978 179.0369 -0.9567 -1.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0416127807 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 0 0 332.22499999999985 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0.000000 6.395884 7.073204 6.818663 8.311254 7.824615 6.039179 9.156508 8.730657 8.929355 7.928551 10.123019 7.382996 7.332604 8.664671 8.528926 6.520485 9.691217 8.961593 9.657646 8.717876 10.663140 4.965907 4.711458 4.111629 3.571874 5.665666 2.728005 4.762615 2.313613 2.413676 3.896612 10.961299 11.052862 11.188118 11.811222 1.235922 0.000000 6.393886 7.393160 7.342212 8.693742 8.545806 6.516433 9.734659 8.985980 9.657847 8.759322 10.717983 7.054229 6.817687 8.254220 7.810012 6.073498 9.081746 8.669106 8.906871 7.902707 10.031401 4.965718 4.111612 4.711095 2.727984 4.763957 3.571833 5.664554 2.313564 3.897167 2.412951 10.062589 9.953324 10.326631 10.975512 1.235955 2.179250 0.000000 5.717988 4.261442 3.729349 3.729642 2.464528 4.595997 2.464617 4.597294 1.457605 2.670133 2.669636 6.565873 7.820432 6.456030 8.772439 8.170553 7.592198 5.682822 8.699493 9.736274 7.773308 6.578552 7.861387 6.458412 8.828604 8.215770 7.603339 5.663305 8.703843 7.804605 9.808916 9.985668 10.701321 10.532314 9.914976 9.942239 10.068672 10.934145 0.000000 6.393875 4.965706 4.711072 4.111646 3.571810 5.664535 2.728015 4.764050 2.313560 3.897128 2.413008 7.055617 8.255112 6.819586 9.082227 8.665377 7.812937 6.071549 8.910753 10.028698 7.902458 7.392919 8.693870 7.341552 9.734793 8.986436 8.545225 6.515333 9.657660 8.758466 10.718336 10.096612 10.890792 10.592289 9.925658 10.934008 11.075078 11.926408 1.235954 0.000000 6.395773 4.965863 4.111574 4.711469 2.727958 4.762571 3.571886 5.665707 2.313605 2.413619 3.896635 7.383859 8.665325 7.334438 9.691446 8.958667 8.532079 6.520692 9.660477 10.661346 8.719571 7.072886 8.311458 6.817844 9.156822 8.731210 7.823993 6.037729 8.929296 7.927594 10.123643 10.983292 11.638875 11.570954 10.942245 10.068752 10.108332 11.075325 1.235927 2.179253 0.000000 0.1967026 0.1300120 0.0809212 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= 403 403 409 409 409 MxSgAt= 41 MxSgA2= 41. 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= 420 RedAO= T EigKep= 3.99D-04 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 403 409 409 409 409 MxSgAt= 41 MxSgA2= 41. 1 0.7759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H C H H H N O O N O O 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 1 1 1 14 17 17 14 17 17 0.06462 -0.02395 0.01677 0.01644 -0.00882 -0.00169 -0.00911 -0.00174 0.01440 0.00084 0.00095 -0.02229 0.01702 0.01699 -0.00820 -0.00164 -0.00824 -0.00162 0.01348 0.00086 0.00087 -0.02370 0.01696 0.01673 -0.00841 -0.00164 -0.00842 -0.00160 0.01361 0.00086 0.00089 -0.00339 0.00374 0.00078 0.00115 -0.00470 0.00358 0.00363 -0.00497 0.00402 0.00394 72.64308 -26.92691 18.85640 18.48091 -9.91433 -7.53439 -10.24328 -7.79858 16.18570 3.77165 4.23891 -25.05563 19.13575 19.09725 -9.22350 -7.34898 -9.26613 -7.26244 15.15719 3.83128 3.87202 -26.64342 19.06778 18.80736 -9.45810 -7.33403 -9.46582 -7.17372 15.30183 3.85930 3.96564 -3.80722 16.72332 3.50221 5.15296 -1.51922 -2.16875 -2.20261 -1.60595 -2.43511 -2.38556 25.92086 -9.60819 6.72843 6.59445 -3.53768 -2.68846 -3.65506 -2.78273 5.77546 1.34582 1.51255 -8.94047 6.82811 6.81437 -3.29117 -2.62230 -3.30638 -2.59142 5.40846 1.36710 1.38163 -9.50704 6.80386 6.71093 -3.37489 -2.61696 -3.37764 -2.55976 5.46007 1.37709 1.41504 -1.35851 5.96730 1.24967 1.83870 -0.54209 -0.77387 -0.78595 -0.57304 -0.86891 -0.85123 24.23112 -8.98185 6.28982 6.16457 -3.30707 -2.51320 -3.41679 -2.60133 5.39897 1.25809 1.41395 -8.35766 6.38300 6.37016 -3.07663 -2.45136 -3.09085 -2.42249 5.05590 1.27798 1.29157 -8.88729 6.36033 6.27346 -3.15488 -2.44637 -3.15746 -2.39290 5.10414 1.28732 1.32280 -1.26995 5.57830 1.16821 1.71884 -0.50676 -0.72342 -0.73471 -0.53569 -0.81226 -0.79574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 0.588895 -0.054204 0.034628 0.029966 -0.026466 -0.001844 -0.026762 -0.001608 0.080072 -0.002263 -0.002367 -0.028236 0.024322 0.024629 -0.025934 -0.001646 -0.026937 -0.001591 0.068988 -0.001509 -0.001458 -0.048999 0.024343 0.028377 -0.025638 -0.001512 -0.026375 -0.001845 0.073132 -0.002110 -0.002132 -0.000096 -0.000620 -0.000857 -0.001188 0.001982 0.043127 0.043563 0.003409 0.060511 0.058707 -0.294382 0.038814 -0.044997 -0.020033 0.023656 0.001294 0.017282 -0.002355 -0.052349 0.003289 0.001562 -0.005246 0.025069 0.024597 -0.000830 0.004425 0.000302 0.004346 -0.010734 -0.000929 -0.000935 0.036946 -0.019225 -0.044573 0.018028 -0.002099 0.022806 0.001146 -0.046020 0.003137 0.001530 -0.001039 -0.001257 -0.000880 -0.000557 -0.001610 -0.038252 -0.033065 -0.003697 -0.049909 -0.048063 -0.294513 0.015390 0.010368 -0.009933 0.002810 0.000549 0.009481 0.003963 -0.027723 -0.001027 0.000805 0.033482 -0.049391 -0.049226 0.026764 -0.002778 0.026635 -0.002754 -0.058255 0.002438 0.002392 0.012053 -0.005118 0.016196 0.007610 0.003610 0.003569 0.000699 -0.027112 -0.001027 0.000602 0.001135 0.001877 0.001737 0.001745 -0.000371 -0.004875 -0.010497 0.000288 -0.010601 -0.010644 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 0.006738 0.020916 -0.031396 -0.052300 0.014669 0.002977 0.018676 0.000269 -0.042754 0.000856 -0.000354 -0.040091 0.079034 0.078595 -0.031548 -0.004137 -0.031151 -0.004108 0.084116 -0.000858 -0.000891 0.020872 -0.048268 -0.027925 0.016445 0.000457 0.014002 0.002844 -0.045160 0.000768 -0.000319 0.002009 0.000590 -0.000286 -0.000173 -0.002950 -0.040895 -0.048046 -0.001240 -0.038336 -0.038882 -0.001361 -0.040780 0.074938 0.066278 -0.029151 -0.002504 -0.026324 -0.004267 0.077974 -0.000034 -0.000660 0.000222 0.013671 -0.013195 0.001911 0.001206 -0.002043 -0.001113 -0.001872 0.000673 -0.000665 0.041644 -0.064821 -0.073390 0.026486 0.004166 0.027739 0.002570 -0.071918 0.000090 0.000678 0.000048 0.001078 -0.000984 0.000297 -0.003781 -0.069832 -0.067132 0.005527 0.078998 0.076680 -0.000032 0.015191 -0.021983 -0.039947 0.011555 -0.003431 0.014952 -0.001188 -0.019032 0.001604 0.002603 0.000111 0.017978 -0.017362 -0.000133 -0.001727 -0.000140 0.001728 -0.001165 -0.000898 0.000915 -0.015898 0.039938 0.020642 -0.013724 0.001211 -0.011034 0.003204 0.020304 -0.001584 -0.002540 0.000038 0.000654 0.000790 -0.001261 0.002274 0.029785 0.033040 -0.001234 -0.025372 -0.025629 -4.0E-4 0.2434 0.9699 -0.0078 0.9699 -0.2434 1.0 0.0076 -0.0015 -0.2945 -0.2944 0.5889 -39.522 -39.509 79.031 -14.102 -14.098 28.2 -13.183 -13.179 26.362 1 C 13 0.8835 -0.2116 0.4179 -0.4682 -0.3666 0.804 0.0169 0.906 0.423 -0.0785 0.0322 0.0463 -10.535 4.322 6.213 -3.759 1.542 2.217 -3.514 1.442 2.072 2 C 13 0.5589 0.7381 -0.378 -0.3695 0.6298 0.6833 0.7423 -0.2422 0.6247 -0.0575 -0.0504 0.1079 -7.718 -6.766 14.484 -2.754 -2.414 5.168 -2.574 -2.257 4.831 3 C 13 -0.5517 0.1067 0.8272 0.4261 0.8886 0.1695 0.717 -0.446 0.5357 -0.0593 -0.0527 0.112 -7.956 -7.076 15.033 -2.839 -2.525 5.364 -2.654 -2.36 5.014 4 C 13 0.8207 -0.247 0.5151 -0.5667 -0.2374 0.789 0.0726 0.9395 0.3348 -0.0492 0.0203 0.0289 -6.599 2.72 3.879 -2.355 0.971 1.384 -2.201 0.907 1.294 5 C 13 0.8975 -0.3833 0.2182 0.0817 0.6306 0.7718 0.4334 0.6748 -0.5973 -0.0037 -0.0025 0.0062 -1.987 -1.344 3.331 -0.709 -0.48 1.188 -0.663 -0.448 1.111 6 H 1 0.8239 -0.3354 0.4569 -0.5637 -0.5692 0.5986 -0.0593 0.7507 0.658 -0.049 0.0201 0.0289 -6.57 2.691 3.88 -2.345 0.96 1.384 -2.192 0.898 1.294 7 C 13 0.8471 0.214 0.4865 -0.2514 0.9678 0.0121 -0.4682 -0.1325 0.8736 -0.004 -0.0024 0.0064 -2.129 -1.302 3.431 -0.76 -0.465 1.224 -0.71 -0.434 1.144 8 H 1 -0.5096 -0.4288 0.746 -0.0092 0.8696 0.4936 0.8604 -0.2447 0.4471 -0.07 -0.0627 0.1327 -9.4 -8.414 17.814 -3.354 -3.002 6.356 -3.135 -2.807 5.942 9 C 13 0.9422 -0.2124 0.2592 -0.3094 -0.2538 0.9164 0.1289 0.9436 0.3049 -0.0025 -0.0015 0.0039 -1.315 -0.779 2.094 -0.469 -0.278 0.747 -0.439 -0.26 0.698 10 H 1 0.9643 -0.0781 0.2532 -0.2405 -0.6592 0.7125 -0.1113 0.7479 0.6544 -0.0025 -0.0014 0.0039 -1.34 -0.736 2.076 -0.478 -0.263 0.741 -0.447 -0.246 0.693 11 H 1 0.7986 0.6018 -0.0027 -0.6018 0.7986 0.0052 0.0053 -0.0026 1.0 -0.0584 0.025 0.0335 -7.843 3.35 4.493 -2.799 1.195 1.603 -2.616 1.117 1.499 12 C 13 -0.5091 0.6236 -0.5932 -0.5057 0.3409 0.7925 0.6964 0.7035 0.1418 -0.0566 -0.0504 0.1069 -7.589 -6.761 14.35 -2.708 -2.412 5.12 -2.532 -2.255 4.787 13 C 13 -0.5106 0.6241 0.5915 0.5012 -0.3429 0.7945 0.6986 0.7021 -0.1377 -0.0562 -0.0501 0.1062 -7.536 -6.717 14.253 -2.689 -2.397 5.086 -2.514 -2.241 4.754 14 C 13 0.8276 0.561 -0.0203 -0.5488 0.8162 0.1805 0.1179 -0.1383 0.9834 -0.0474 0.0204 0.027 -6.356 2.731 3.625 -2.268 0.975 1.293 -2.12 0.911 1.209 15 C 13 0.8508 0.341 -0.3998 0.2763 0.3569 0.8923 -0.447 0.8697 -0.2094 -0.0039 -0.0031 0.007 -2.066 -1.652 3.717 -0.737 -0.589 1.326 -0.689 -0.551 1.24 16 H 1 0.8368 0.547 0.0241 -0.5368 0.8283 -0.1603 -0.1077 0.1212 0.9868 -0.0474 0.0205 0.0268 -6.355 2.753 3.602 -2.268 0.982 1.285 -2.12 0.918 1.201 17 C 13 0.8702 0.3721 0.323 -0.2034 -0.3258 0.9233 -0.4488 0.8692 0.2078 -0.0038 -0.0031 0.0069 -2.007 -1.664 3.671 -0.716 -0.594 1.31 -0.669 -0.555 1.224 18 H 1 -0.5347 0.845 -0.0028 0.0088 0.0089 0.9999 0.845 0.5346 -0.0122 -0.064 -0.0583 0.1222 -8.582 -7.821 16.403 -3.062 -2.791 5.853 -2.863 -2.609 5.471 19 C 13 0.8147 0.5799 -0.0059 -0.5447 0.7686 0.3354 0.199 -0.27 0.9421 -0.0021 -7.0E-4 0.0028 -1.133 -0.38 1.514 -0.404 -0.136 0.54 -0.378 -0.127 0.505 20 H 1 0.7989 0.6014 -0.0043 -0.5656 0.749 -0.3451 -0.2043 0.2782 0.9385 -0.0021 -7.0E-4 0.0028 -1.133 -0.365 1.498 -0.404 -0.13 0.535 -0.378 -0.122 0.5 21 H 1 0.8651 -0.2231 -0.4493 0.5015 0.361 0.7863 0.0132 0.9055 -0.4241 -0.076 0.0313 0.0447 -10.2 4.202 5.998 -3.64 1.499 2.14 -3.402 1.402 2.001 22 C 13 0.569 -0.1312 0.8118 0.4342 0.8863 -0.1611 0.6984 -0.4442 -0.5613 -0.057 -0.0501 0.1071 -7.65 -6.727 14.377 -2.73 -2.4 5.13 -2.552 -2.244 4.796 23 C 13 0.5616 0.7452 0.3596 0.4071 -0.6272 0.664 0.7203 -0.2265 -0.6556 -0.0557 -0.0483 0.104 -7.469 -6.481 13.95 -2.665 -2.313 4.978 -2.491 -2.162 4.653 24 C 13 0.8236 -0.3083 -0.476 0.5623 0.5529 0.6149 -0.0737 0.7741 -0.6287 -0.0471 0.0195 0.0276 -6.321 2.616 3.705 -2.255 0.933 1.322 -2.108 0.872 1.236 25 C 13 0.8589 0.1193 -0.4981 -0.1796 0.9809 -0.0747 0.4796 0.1536 0.8639 -0.0039 -0.0023 0.0061 -2.062 -1.214 3.275 -0.736 -0.433 1.169 -0.688 -0.405 1.093 26 H 1 0.8284 -0.2445 -0.504 0.5571 0.2655 0.7869 0.0586 0.9326 -0.3562 -0.0474 0.0195 0.0279 -6.358 2.614 3.744 -2.269 0.933 1.336 -2.121 0.872 1.249 27 C 13 0.898 -0.3466 -0.271 -0.0329 -0.6672 0.7442 0.4387 0.6594 0.6105 -0.0037 -0.0023 0.006 -1.984 -1.22 3.204 -0.708 -0.435 1.143 -0.662 -0.407 1.069 28 H 1 0.5206 0.4224 0.742 0.0199 0.8628 -0.5051 0.8536 -0.2778 -0.4407 -0.066 -0.059 0.125 -8.858 -7.911 16.769 -3.161 -2.823 5.984 -2.955 -2.639 5.594 29 C 13 0.914 -0.2259 -0.3371 0.388 0.2435 0.8889 0.1187 0.9432 -0.3102 -0.0023 -0.0014 0.0038 -1.245 -0.758 2.003 -0.444 -0.271 0.715 -0.415 -0.253 0.668 30 H 1 0.9271 -0.1496 -0.3437 0.3566 0.6344 0.6859 -0.1154 0.7584 -0.6415 -0.0023 -0.0014 0.0037 -1.244 -0.744 1.989 -0.444 -0.266 0.71 -0.415 -0.248 0.663 31 H 1 -0.6211 0.7837 1.0E-4 -0.1277 -0.1013 0.9866 0.7733 0.6128 0.163 -0.0026 0.0011 0.0015 -0.353 0.151 0.202 -0.126 0.054 0.072 -0.118 0.05 0.067 32 C 13 -0.5089 0.8608 -0.0041 0.7822 0.4605 -0.4196 0.3593 0.2168 0.9077 -0.0016 -9.0E-4 0.0025 -0.859 -0.454 1.313 -0.306 -0.162 0.468 -0.286 -0.151 0.438 33 H 1 0.9436 0.2017 0.2625 -0.1175 0.9454 -0.3041 -0.3096 0.2561 0.9157 -0.0012 -0.0011 0.0023 -0.636 -0.586 1.222 -0.227 -0.209 0.436 -0.212 -0.196 0.408 34 H 1 0.9487 0.3138 0.0383 -0.301 0.8599 0.4123 0.0965 -0.4027 0.9102 -0.0012 -0.0011 0.0023 -0.658 -0.587 1.246 -0.235 -0.21 0.444 -0.22 -0.196 0.415 35 H 1 0.1049 0.8504 -0.5156 0.676 0.3193 0.6642 0.7294 -0.4182 -0.5414 -0.0034 -0.0031 0.0065 -0.129 -0.121 0.25 -0.046 -0.043 0.089 -0.043 -0.04 0.083 36 N 14 -0.0072 0.8584 -0.5129 0.6381 0.3988 0.6586 0.7699 -0.3226 -0.5507 -0.0557 -0.0545 0.1102 4.031 3.944 -7.974 1.438 1.407 -2.845 1.345 1.315 -2.66 37 O 17 0.0105 0.8205 -0.5716 0.6397 0.4338 0.6345 0.7685 -0.3723 -0.5203 -0.0567 -0.0556 0.1123 4.102 4.023 -8.125 1.464 1.435 -2.899 1.368 1.342 -2.71 38 O 17 -0.3102 0.7441 0.5917 0.5336 0.6514 -0.5394 0.7868 -0.1485 0.5991 -0.0042 -0.0037 0.0079 -0.16 -0.142 0.303 -0.057 -0.051 0.108 -0.054 -0.047 0.101 39 N 14 -0.1215 0.8055 0.58 -0.5717 -0.5344 0.6226 0.8114 -0.2559 0.5254 -0.0624 -0.0614 0.1238 4.515 4.44 -8.955 1.611 1.584 -3.195 1.506 1.481 -2.987 40 O 17 -2.56554931e-02 6.92246825e-02 3.55847425e+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 40 41 6 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 7 8 8 7 8 8 -0.000007724 -0.000247524 0.000453223 0.000384132 -0.000548702 -0.003526681 0.000267883 0.001802911 -0.000329597 -0.002078062 -0.003563886 0.001152750 0.003477923 -0.005896935 -0.005359843 -0.000142344 -0.001019323 -0.000431056 -0.003721471 -0.006174828 -0.001227767 0.000256964 -0.000781799 -0.000826046 0.004208983 0.037664286 0.018559064 -0.002170383 -0.001548530 0.000486823 0.001682343 -0.002117643 -0.001919602 -0.000000195 0.000151026 0.002584375 -0.000086199 0.001457846 -0.001005811 0.000061087 -0.001631427 -0.000983418 -0.000822791 0.000807048 -0.000733459 -0.000352596 -0.000035133 0.000431978 0.000761723 -0.000798098 -0.000792750 0.000379546 0.000086185 0.000436402 0.000509039 0.000277396 -0.000260077 0.000236235 -0.000334866 -0.000517572 -0.000182422 0.000344162 -0.000486278 -0.000400475 0.000829205 -0.003617087 -0.000541723 0.004236848 0.002521094 0.000532103 -0.002291995 -0.000451481 0.001306884 0.007540332 -0.000436997 0.000029845 0.000706839 -0.000988058 -0.000946175 0.005796159 -0.006982642 -0.000231742 0.001166359 -0.000231201 -0.001094153 -0.036051206 0.015282248 0.000144863 0.002275968 0.001535180 0.000407977 0.001468361 -0.003059365 -0.000668504 -0.000327146 0.000016107 -0.000037486 -0.000053194 -0.000838762 0.000207245 -0.000047446 -0.000361299 0.000083708 0.000162147 -0.000411799 0.000313293 0.008182033 -0.001775553 -0.001730320 -0.000177391 -0.003232337 0.002348019 0.002468922 0.002728720 -0.001928475 -0.009598774 -0.003993141 -0.002609610 -0.003667732 0.002805197 0.002153054 -0.000510457 -0.004213484 0.037664286 0.005698830 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7757 0.7752 0.7756 0.7756 0.7755 0.7756 0.7756 0.7756 0.7756 0.7756 0.7756 0.7756 0.7756 0.7756 0.7756 0.7756 0.7756 0.7756 0.7782 0.7756 0.7763 0.7756 0.7764 0.7756 0.7756 0.7756 0.7756 0.7756 0.7756 0.7756 open 1 1 1 -1181.41080929177 -1181.41081069549 -0.000001403726 -1181.41081071132 -0.000000015832 -1181.41081071147 -0.000000000149 -1181.41081071169 -0.000000000219 -1181.41081071176 -0.000000000073 -1181.41081071 6 0.7756 1.170458721694e+03 -6.919352045989e+03 2.481404428012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 808112 IEndB= 808112 NGot= 5502926848 MDV= 5502558725 LenX= 5502558725 LenY= 5502381884 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. 0.7756 (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 40 41 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H C H H H N O O N O O 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 1 1 1 14 17 17 14 17 17 0.06488 -0.02418 0.01716 0.01685 -0.00884 -0.00175 -0.00878 -0.00176 0.01426 0.00088 0.00092 -0.02217 0.01681 0.01717 -0.00771 -0.00155 -0.00781 -0.00159 0.01287 0.00084 0.00085 -0.02417 0.01686 0.01714 -0.00878 -0.00177 -0.00883 -0.00175 0.01425 0.00088 0.00092 -0.00323 0.00355 0.00126 0.00061 -0.00454 0.00357 0.00354 -0.00455 0.00354 0.00358 72.94278 -27.17876 19.28946 18.93776 -9.93952 -7.83123 -9.87043 -7.88846 16.03116 3.92423 4.12800 -24.92719 18.89654 19.30702 -8.66379 -6.93101 -8.77692 -7.10640 14.47251 3.77344 3.79773 -27.17536 18.95774 19.27048 -9.87031 -7.89462 -9.92751 -7.82592 16.02111 3.91880 4.12884 -3.63010 15.84693 5.62972 2.71176 -1.46823 -2.16617 -2.14884 -1.46883 -2.14871 -2.16938 26.02780 -9.69806 6.88296 6.75746 -3.54667 -2.79438 -3.52201 -2.81480 5.72032 1.40026 1.47297 -8.89464 6.74275 6.88922 -3.09146 -2.47316 -3.13182 -2.53574 5.16415 1.34646 1.35512 -9.69684 6.76459 6.87619 -3.52197 -2.81700 -3.54238 -2.79248 5.71673 1.39833 1.47327 -1.29531 5.65458 2.00882 0.96762 -0.52390 -0.77294 -0.76676 -0.52412 -0.76671 -0.77409 24.33109 -9.06586 6.43427 6.31696 -3.31547 -2.61222 -3.29242 -2.63131 5.34742 1.30898 1.37695 -8.31481 6.30321 6.44013 -2.88993 -2.31194 -2.92767 -2.37044 4.82751 1.25868 1.26679 -9.06472 6.32362 6.42794 -3.29238 -2.63336 -3.31146 -2.61045 5.34407 1.30717 1.37723 -1.21087 5.28597 1.87787 0.90455 -0.48975 -0.72256 -0.71678 -0.48995 -0.71673 -0.72363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 0.595368 -0.052581 0.034137 0.029805 -0.027764 -0.001796 -0.027050 -0.001607 0.076327 -0.002143 -0.002178 -0.025612 0.015548 0.017081 -0.022796 -0.001465 -0.023703 -0.001453 0.059828 -0.001420 -0.001391 -0.052601 0.029966 0.034171 -0.027126 -0.001627 -0.027740 -0.001799 0.076367 -0.002144 -0.002175 -0.000310 -0.000919 -0.000724 -0.001009 0.004859 0.057354 0.056648 0.004866 0.056622 0.057402 -0.297674 0.038164 -0.047691 -0.021821 0.024116 0.001336 0.018338 -0.002456 -0.049327 0.003245 0.001328 -0.007427 0.030169 0.030307 -0.003186 0.004005 -0.002178 0.004088 -0.004304 -0.000987 -0.000995 0.038210 -0.021949 -0.047750 0.018431 -0.002445 0.024131 0.001330 -0.049407 0.003246 0.001330 -0.000861 -0.000916 -0.001024 -0.000668 -0.003786 -0.039280 -0.046131 -0.003793 -0.046072 -0.039212 -0.297694 0.014416 0.013554 -0.007984 0.003649 0.000461 0.008713 0.004063 -0.027000 -0.001102 0.000850 0.033039 -0.045717 -0.047388 0.025982 -0.002540 0.025881 -0.002635 -0.055524 0.002406 0.002387 0.014391 -0.008018 0.013579 0.008695 0.004072 0.003610 0.000469 -0.026961 -0.001102 0.000845 0.001170 0.001835 0.001747 0.001678 -0.001073 -0.018074 -0.010517 -0.001073 -0.010550 -0.018190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 0.002003 0.021673 -0.031495 -0.051527 0.014619 0.003149 0.017697 0.000267 -0.043940 0.000958 -0.000349 -0.040611 0.073940 0.076501 -0.031230 -0.004239 -0.030731 -0.004278 0.083002 -0.000844 -0.000876 0.021553 -0.051411 -0.031331 0.017644 0.000250 0.014508 0.003141 -0.043711 0.000952 -0.000356 0.001916 0.000651 -0.000283 -0.000221 -0.002490 -0.042578 -0.030833 -0.002492 -0.030936 -0.042795 0.000140 -0.042387 0.079207 0.068580 -0.029518 -0.002576 -0.026871 -0.004355 0.076167 -0.000126 -0.000868 0.000156 0.012903 -0.013185 0.001781 0.000936 -0.001651 -0.001046 -0.001849 0.000654 -0.000612 0.042364 -0.068574 -0.079204 0.026930 0.004361 0.029487 0.002578 -0.076174 0.000129 0.000871 0.000033 0.000835 -0.001070 0.000489 -0.005246 -0.063773 -0.069705 0.005257 0.069682 0.063779 -0.000026 0.015976 -0.022845 -0.040604 0.011190 -0.003686 0.014226 -0.001197 -0.019350 0.001359 0.002461 -0.000075 0.019095 -0.019193 0.000017 -0.001299 -0.000100 0.001450 -0.001251 -0.000823 0.000787 -0.015902 0.040472 0.022696 -0.014191 0.001208 -0.011116 0.003681 0.019245 -0.001354 -0.002461 0.000025 0.000892 0.000581 -0.001135 0.001755 0.024795 0.020225 -0.001757 -0.020291 -0.024894 -0.0015 0.5944 0.8042 -0.0017 0.8042 -0.5944 1.0 0.0022 2.0E-4 -0.2977 -0.2977 0.5954 -39.95 -39.943 79.893 -14.255 -14.253 28.508 -13.326 -13.324 26.65 1 C 13 0.8736 -0.2206 0.4337 -0.4865 -0.3817 0.7859 0.0078 0.8976 0.4408 -0.0791 0.0329 0.0462 -10.614 4.414 6.199 -3.787 1.575 2.212 -3.54 1.472 2.068 2 C 13 0.5633 0.7347 -0.378 -0.38 0.6366 0.6711 0.7337 -0.2344 0.6378 -0.0601 -0.053 0.1131 -8.063 -7.108 15.171 -2.877 -2.536 5.413 -2.69 -2.371 5.061 3 C 13 -0.553 0.1279 0.8233 0.4286 0.8911 0.1494 0.7145 -0.4355 0.5476 -0.0604 -0.0534 0.1138 -8.1 -7.168 15.268 -2.89 -2.558 5.448 -2.702 -2.391 5.093 4 C 13 0.8286 -0.2398 0.5058 -0.5555 -0.2411 0.7958 0.0689 0.9404 0.333 -0.05 0.0209 0.0291 -6.711 2.8 3.911 -2.395 0.999 1.396 -2.239 0.934 1.305 5 C 13 0.8899 -0.4219 0.1734 0.1322 0.6023 0.7873 0.4366 0.6777 -0.5917 -0.0038 -0.0028 0.0066 -2.023 -1.489 3.512 -0.722 -0.531 1.253 -0.675 -0.497 1.172 6 H 1 0.8275 -0.3161 0.4641 -0.5583 -0.5513 0.62 -0.0599 0.7721 0.6326 -0.0489 0.0203 0.0286 -6.56 2.719 3.841 -2.341 0.97 1.37 -2.188 0.907 1.281 7 C 13 0.8442 0.2248 0.4866 -0.2594 0.9658 0.004 -0.469 -0.1296 0.8736 -0.004 -0.0025 0.0066 -2.159 -1.351 3.51 -0.77 -0.482 1.253 -0.72 -0.451 1.171 8 H 1 -0.5176 -0.4256 0.7423 0.0012 0.8672 0.498 0.8556 -0.2587 0.4483 -0.069 -0.0605 0.1295 -9.262 -8.119 17.381 -3.305 -2.897 6.202 -3.089 -2.708 5.798 9 C 13 0.9168 -0.2325 0.3246 -0.3705 -0.1921 0.9088 0.1489 0.9534 0.2623 -0.0024 -0.0013 0.0038 -1.297 -0.714 2.011 -0.463 -0.255 0.717 -0.433 -0.238 0.671 10 H 1 0.9262 -0.1419 0.3493 0.3489 0.6739 -0.6513 -0.1429 0.7251 0.6737 -0.0025 -0.0012 0.0037 -1.308 -0.657 1.965 -0.467 -0.235 0.701 -0.436 -0.219 0.656 11 H 1 0.7805 0.6251 -8.0E-4 -0.625 0.7804 0.0196 0.0129 -0.0148 0.9998 -0.0581 0.0251 0.033 -7.801 3.367 4.434 -2.784 1.202 1.582 -2.602 1.123 1.479 12 C 13 -0.5434 0.61 -0.5767 -0.5175 0.2975 0.8023 0.661 0.7344 0.154 -0.0538 -0.047 0.1007 -7.213 -6.302 13.515 -2.574 -2.249 4.822 -2.406 -2.102 4.508 13 C 13 -0.5417 0.6124 0.5758 0.5129 -0.3018 0.8036 0.666 0.7306 -0.1506 -0.0554 -0.0486 0.104 -7.434 -6.521 13.955 -2.653 -2.327 4.979 -2.48 -2.175 4.655 14 C 13 0.8061 0.5914 -0.0201 -0.5814 0.7978 0.1595 0.1104 -0.1169 0.987 -0.0458 0.0196 0.0262 -6.14 2.627 3.513 -2.191 0.937 1.254 -2.048 0.876 1.172 15 C 13 0.8758 0.4428 -0.1921 0.09 0.2413 0.9663 -0.4743 0.8635 -0.1715 -0.0038 -0.0028 0.0066 -2.035 -1.482 3.517 -0.726 -0.529 1.255 -0.679 -0.494 1.173 16 H 1 0.8156 0.5782 0.0197 -0.5709 0.8098 -0.1351 -0.0941 0.099 0.9906 -0.0455 0.0195 0.026 -6.11 2.617 3.493 -2.18 0.934 1.246 -2.038 0.873 1.165 17 C 13 0.8713 0.4257 0.2444 -0.1314 -0.2775 0.9517 -0.4729 0.8613 0.1858 -0.0038 -0.0029 0.0067 -2.047 -1.554 3.601 -0.73 -0.555 1.285 -0.683 -0.519 1.201 18 H 1 -0.5655 0.8247 -0.0025 0.0093 0.0094 0.9999 0.8247 0.5655 -0.013 -0.0612 -0.0556 0.1168 -8.215 -7.455 15.67 -2.931 -2.66 5.591 -2.74 -2.487 5.227 19 C 13 0.7912 0.6116 -0.0031 -0.5783 0.7498 0.3215 0.199 -0.2525 0.9469 -0.0021 -7.0E-4 0.0028 -1.107 -0.367 1.474 -0.395 -0.131 0.526 -0.369 -0.122 0.492 20 H 1 0.78 0.6257 -0.0033 -0.5948 0.7399 -0.3142 -0.1942 0.247 0.9493 -0.0021 -6.0E-4 0.0027 -1.116 -0.334 1.449 -0.398 -0.119 0.517 -0.372 -0.111 0.483 21 H 1 0.8739 -0.2195 -0.4336 0.486 0.3808 0.7867 0.0075 0.8983 -0.4394 -0.079 0.0329 0.0462 -10.606 4.41 6.196 -3.784 1.574 2.211 -3.538 1.471 2.067 22 C 13 0.5521 -0.1291 0.8237 0.4286 0.8914 -0.1475 0.7152 -0.4345 -0.5475 -0.0603 -0.0534 0.1137 -8.095 -7.161 15.256 -2.888 -2.555 5.444 -2.7 -2.389 5.089 23 C 13 0.563 0.7342 0.3793 0.38 -0.6376 0.6701 0.7339 -0.2331 -0.638 -0.06 -0.0529 0.113 -8.058 -7.103 15.161 -2.875 -2.534 5.41 -2.688 -2.369 5.057 24 C 13 0.8279 -0.3147 -0.4643 0.5577 0.5507 0.6211 -0.0603 0.7732 -0.6313 -0.0489 0.0203 0.0286 -6.567 2.723 3.844 -2.343 0.972 1.372 -2.19 0.908 1.282 25 C 13 0.843 0.231 -0.4858 -0.265 0.9643 -0.0013 0.4681 0.1298 0.8741 -0.0041 -0.0025 0.0066 -2.172 -1.342 3.515 -0.775 -0.479 1.254 -0.725 -0.448 1.172 26 H 1 0.8289 -0.2384 -0.5061 0.5553 0.2402 0.7962 0.0683 0.941 -0.3314 -0.0499 0.0208 0.0291 -6.698 2.794 3.905 -2.39 0.997 1.393 -2.234 0.932 1.302 27 C 13 0.8904 -0.4196 -0.1764 -0.1291 -0.6045 0.7861 0.4364 0.6771 0.5925 -0.0038 -0.0028 0.0066 -2.022 -1.486 3.508 -0.721 -0.53 1.252 -0.674 -0.496 1.17 28 H 1 0.5172 0.4242 0.7434 0.0011 0.8682 -0.4962 0.8559 -0.2575 -0.4485 -0.069 -0.0605 0.1294 -9.256 -8.113 17.369 -3.303 -2.895 6.198 -3.087 -2.706 5.794 29 C 13 0.917 -0.2313 -0.325 0.3705 0.1916 0.9089 0.1479 0.9538 -0.2614 -0.0024 -0.0013 0.0038 -1.296 -0.712 2.009 -0.463 -0.254 0.717 -0.432 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AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(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:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0032,-.0021,.4762;-.0065,-1.2649,-.2498;.6479,-1.3995,-1.5019;-.6571,-2.41,.2788;.6551,-2.6026,-2.1879;1.1804,-.5521,-1.919;-.6648,-3.6153,-.4032;-1.1834,-2.3334,1.2234;-.0055,-3.7036,-1.6334;1.171,-2.7052,-3.1342;-1.1795,-4.481,-.0058;-.0026,-.0025,1.9391;-.71,.9773,2.6748;.7021,-.9831,2.6742;-.7122,.9691,4.0634;-1.2843,1.7299,2.1437;.7023,-.9762,4.064;1.2713,-1.7398,2.1437;-.0026,-.0026,4.7879;-1.2817,1.7244,4.5995;1.2651,-1.7364,4.5999;-.0001,1.2616,-.2481;.6497,2.4063,.2825;-.6542,1.3979,-1.5003;.6569,3.6127,-.3976;1.1757,2.3285,1.2271;-.6618,2.6021,-2.1843;-1.1861,.5509,-1.9188;-.002,3.7025,-1.6279;-1.1775,2.7059,-3.1307;1.171,4.4781,.0013;.0196,.0201,6.2956;.7611,.7421,6.6629;-.9514,.3191,6.705;.2816,-.9588,6.7092;-.0019,4.9712,-2.3456;-.575,5.0227,-3.4394;.5714,5.9351,-1.8262;-.0061,-4.971,-2.3532;-.5797,-5.9356,-1.8353;.5668,-5.0209,-3.4471; Gaussian 09 GINC-KIMIK2188 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 0 0 332.22499999999985 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(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:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0032,-.0021,.4762;-.0065,-1.2649,-.2498;.6479,-1.3995,-1.5019;-.6571,-2.41,.2788;.6551,-2.6026,-2.1879;1.1804,-.5521,-1.919;-.6648,-3.6153,-.4032;-1.1834,-2.3334,1.2234;-.0055,-3.7036,-1.6334;1.171,-2.7052,-3.1342;-1.1795,-4.481,-.0058;-.0026,-.0025,1.9391;-.71,.9773,2.6748;.7021,-.9831,2.6742;-.7122,.9691,4.0634;-1.2843,1.7299,2.1437;.7023,-.9762,4.064;1.2713,-1.7398,2.1437;-.0026,-.0026,4.7879;-1.2817,1.7244,4.5995;1.2651,-1.7364,4.5999;-.0001,1.2616,-.2481;.6497,2.4063,.2825;-.6542,1.3979,-1.5003;.6569,3.6127,-.3976;1.1757,2.3285,1.2271;-.6618,2.6021,-2.1843;-1.1861,.5509,-1.9188;-.002,3.7025,-1.6279;-1.1775,2.7059,-3.1307;1.171,4.4781,.0013;.0196,.0201,6.2956;.7611,.7421,6.6629;-.9514,.3191,6.705;.2816,-.9588,6.7092;-.0019,4.9712,-2.3456;-.575,5.0227,-3.4394;.5714,5.9351,-1.8262;-.0061,-4.971,-2.3532;-.5797,-5.9356,-1.8353;.5668,-5.0209,-3.4471; 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 40 41 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 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 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 2 0 0 2 0 0 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -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-120613.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 R43 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 22 22 23 23 24 24 25 25 27 27 29 32 32 32 36 36 39 39 2 12 22 3 4 5 6 7 8 9 10 9 11 39 13 14 15 16 17 18 19 20 19 21 32 23 24 25 26 27 28 29 31 29 30 36 33 34 35 37 38 40 41 1.4566 1.463 1.4566 1.4192 1.4192 1.3849 1.0843 1.3849 1.084 1.3985 1.0827 1.3985 1.0827 1.4576 1.4148 1.4137 1.3886 1.0855 1.3898 1.0854 1.4045 1.0873 1.4031 1.0872 1.508 1.4192 1.4192 1.3849 1.084 1.3849 1.0842 1.3985 1.0827 1.3985 1.0827 1.4576 1.0982 1.0954 1.0945 1.2359 1.236 1.236 1.2359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 19 19 19 33 33 34 29 29 37 9 9 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 32 32 32 32 32 32 36 36 36 39 39 39 12 22 22 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 39 39 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 32 32 23 24 24 25 26 26 27 28 28 29 31 31 29 30 30 27 36 36 33 34 35 34 35 35 37 38 38 40 41 41 119.881 120.2863 119.8327 121.3955 120.9916 117.6107 121.4533 119.4501 119.0701 121.424 119.3503 119.203 119.0134 121.1782 119.8043 119.0448 121.1844 119.7673 121.4508 119.2704 119.2787 121.3068 121.3562 117.3368 121.108 119.3559 119.5109 121.1059 119.394 119.4842 121.2783 119.3216 119.3978 121.2826 119.3102 119.406 117.8846 120.851 121.254 120.9859 121.4027 117.6091 121.426 119.3521 119.1994 121.4533 119.4508 119.0694 119.0443 121.1849 119.7673 119.0142 121.1777 119.8039 121.4502 119.2776 119.2722 110.7448 111.3898 111.5824 107.1021 107.4551 108.3715 118.1651 118.1587 123.6762 118.1591 118.1647 123.6761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 22 22 2 2 22 22 2 2 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 15 15 17 17 17 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 31 31 24 24 30 30 25 25 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 2 2 2 2 12 12 12 12 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 39 39 39 39 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 32 32 32 32 32 32 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 36 3 4 3 4 13 14 13 14 23 24 23 24 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 39 7 39 5 39 5 39 40 41 40 41 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 32 17 32 15 32 15 32 33 34 35 33 34 35 25 26 25 26 27 28 27 28 29 31 29 31 29 30 29 30 27 36 27 36 25 36 25 36 37 38 37 38 -147.2569 32.1884 32.7245 -147.8302 -144.0288 35.8306 35.9897 -144.1509 -147.8819 32.6906 32.0996 -147.328 179.4511 1.3426 -0.0123 -178.1207 -179.9439 1.805 -0.4782 -178.7294 0.3826 -178.8735 178.498 -0.758 0.5797 -178.7398 178.8333 -0.4861 -0.2834 179.753 178.983 -0.9805 -0.193 179.7706 179.1363 -0.9002 178.9808 -1.0267 -0.9835 179.009 179.6695 1.5043 -0.1953 -178.3605 179.8111 1.2665 -0.3242 -178.8688 0.641 -178.8055 178.8034 -0.6431 0.4125 -179.1846 178.9558 -0.6413 -0.5479 178.2958 178.8983 -2.258 0.0251 -178.8137 179.6218 0.783 -81.2031 37.8803 159.1425 97.6013 -143.3153 -22.053 -179.9201 1.8218 -0.4715 -178.7296 179.4315 1.3248 -0.0147 -178.1213 0.5727 -178.7453 178.8335 -0.4845 0.3809 -178.8733 178.4946 -0.7595 -0.1903 179.7705 179.1376 -0.9016 -0.2818 179.7574 178.9828 -0.978 179.0369 -0.9567 -1.0015 179.0049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00349 0.00351 0.00742 0.00782 0.01400 0.01514 0.01546 0.01664 0.01744 0.01746 0.01759 0.01796 0.01803 0.01853 0.01999 0.02027 0.02097 0.02222 0.02253 0.02295 0.02342 0.02369 0.02373 0.02470 0.02615 0.02643 0.02664 0.02667 0.02686 0.02688 0.02767 0.02819 0.04565 0.05828 0.06075 0.11188 0.11189 0.11369 0.11370 0.11807 0.11867 0.11957 0.12217 0.12309 0.12345 0.12410 0.12613 0.13110 0.13144 0.13304 0.14790 0.15039 0.16742 0.17507 0.17603 0.17671 0.18047 0.18988 0.19133 0.19186 0.19266 0.19510 0.20063 0.20361 0.20488 0.22816 0.22820 0.24598 0.24825 0.26367 0.26755 0.29273 0.30132 0.30282 0.31781 0.33321 0.34064 0.34510 0.34767 0.35277 0.35810 0.35832 0.35937 0.36056 0.36074 0.36503 0.36715 0.36800 0.36896 0.36897 0.37293 0.37751 0.38529 0.39145 0.39426 0.41112 0.41179 0.41936 0.42418 0.42546 0.44852 0.45050 0.46209 0.46212 0.46305 0.46825 0.46967 0.48169 0.49067 0.51057 0.52095 0.52110 0.58403 0.58409 0.74253 0.74683 Angle between quadratic step and forces= 75.42 degrees. 1 2 0.00010458 0.00000002 0.00000002 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 R43 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 2.75251 2.76462 2.75258 2.68196 2.68181 2.61714 2.04894 2.61711 2.04850 2.64285 2.04599 2.64281 2.04603 2.75447 2.67356 2.67147 2.62406 2.05121 2.62640 2.05117 2.65408 2.05469 2.65155 2.05442 2.84972 2.68182 2.68195 2.61710 2.04850 2.61715 2.04893 2.64279 2.04603 2.64285 2.04598 2.75449 2.07528 2.06995 2.06825 2.33555 2.33562 2.33561 2.33556 2.09232 2.09939 2.09148 2.11875 2.11170 2.05269 2.11976 2.08480 2.07817 2.11925 2.08306 2.08048 2.07718 2.11496 2.09098 2.07772 2.11507 2.09033 2.11972 2.08166 2.08181 2.11720 2.11807 2.04791 2.11373 2.08315 2.08586 2.11370 2.08382 2.08539 2.11671 2.08255 2.08388 2.11678 2.08236 2.08403 2.05747 2.10925 2.11628 2.11160 2.11888 2.05267 2.11928 2.08309 2.08042 2.11976 2.08481 2.07815 2.07771 2.11508 2.09033 2.07719 2.11495 2.09097 2.11971 2.08179 2.08169 1.93286 1.94412 1.94748 1.86928 1.87545 1.89144 2.06237 2.06226 2.15856 2.06227 2.06236 2.15856 -2.57012 0.56179 0.57115 -2.58012 -2.51378 0.62536 0.62814 -2.51591 -2.58103 0.57056 0.56024 -2.57136 3.13201 0.02343 -0.00022 -3.10879 -3.14061 0.03150 -0.00835 -3.11942 0.00668 -3.12193 3.11538 -0.01323 0.01012 -3.11960 3.12123 -0.00848 -0.00495 3.13728 3.12384 -0.01711 -0.00337 3.13759 3.12652 -0.01571 3.12380 -0.01792 -0.01717 3.12430 3.13582 0.02626 -0.00341 -3.11298 3.13830 0.02210 -0.00566 -3.12185 0.01119 -3.12075 3.12071 -0.01122 0.00720 -3.12736 3.12337 -0.01119 -0.00956 3.11185 3.12236 -0.03941 0.00044 -3.12089 3.13499 0.01367 -1.41726 0.66114 2.77756 1.70346 -2.50132 -0.38490 -3.14020 0.03180 -0.00823 -3.11942 3.13167 0.02312 -0.00026 -3.10880 0.01000 -3.11969 3.12123 -0.00846 0.00665 -3.12193 3.11532 -0.01326 -0.00332 3.13759 3.12654 -0.01574 -0.00492 3.13736 3.12384 -0.01707 3.12478 -0.01670 -0.01748 3.12423 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00004 0.00003 0.00003 0.00002 -0.00005 -0.00006 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00040 0.00038 0.00040 0.00038 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00008 -0.00001 0.00009 0.00001 -0.00009 0.00001 -0.00008 -0.00009 -0.00006 -0.00009 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00011 -0.00013 -0.00011 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00004 0.00003 0.00003 0.00002 -0.00005 -0.00006 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00040 0.00038 0.00040 0.00038 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00008 -0.00001 0.00009 0.00001 -0.00009 0.00001 -0.00008 -0.00009 -0.00006 -0.00009 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00011 -0.00013 -0.00011 2.75251 2.76463 2.75255 2.68197 2.68181 2.61714 2.04893 2.61712 2.04850 2.64283 2.04599 2.64280 2.04602 2.75451 2.67356 2.67146 2.62405 2.05121 2.62640 2.05117 2.65409 2.05469 2.65154 2.05442 2.84972 2.68182 2.68196 2.61710 2.04849 2.61715 2.04893 2.64278 2.04603 2.64284 2.04598 2.75450 2.07528 2.06995 2.06826 2.33556 2.33562 2.33562 2.33556 2.09231 2.09941 2.09147 2.11876 2.11170 2.05269 2.11976 2.08481 2.07815 2.11925 2.08307 2.08047 2.07718 2.11494 2.09100 2.07773 2.11505 2.09035 2.11972 2.08167 2.08180 2.11720 2.11807 2.04792 2.11373 2.08315 2.08587 2.11370 2.08383 2.08538 2.11671 2.08256 2.08388 2.11678 2.08235 2.08404 2.05748 2.10926 2.11627 2.11160 2.11889 2.05265 2.11929 2.08310 2.08041 2.11976 2.08482 2.07814 2.07772 2.11506 2.09035 2.07719 2.11493 2.09099 2.11971 2.08179 2.08169 1.93287 1.94412 1.94747 1.86930 1.87544 1.89143 2.06236 2.06228 2.15854 2.06227 2.06237 2.15855 -2.57011 0.56181 0.57117 -2.58009 -2.51374 0.62539 0.62816 -2.51589 -2.58108 0.57050 0.56020 -2.57141 3.13200 0.02342 -0.00024 -3.10881 -3.14063 0.03149 -0.00835 -3.11942 0.00671 -3.12192 3.11541 -0.01322 0.01014 -3.11958 3.12125 -0.00847 -0.00496 3.13726 3.12385 -0.01711 -0.00338 3.13758 3.12651 -0.01571 3.12420 -0.01753 -0.01677 3.12468 3.13583 0.02625 -0.00339 -3.11297 3.13829 0.02212 -0.00568 -3.12185 0.01118 -3.12075 3.12071 -0.01122 0.00720 -3.12736 3.12335 -0.01121 -0.00957 3.11193 3.12236 -0.03932 0.00045 -3.12097 3.13500 0.01358 -1.41735 0.66107 2.77748 1.70347 -2.50129 -0.38489 -3.14021 0.03180 -0.00824 -3.11941 3.13169 0.02315 -0.00025 -3.10878 0.01000 -3.11970 3.12122 -0.00848 0.00664 -3.12193 3.11530 -0.01327 -0.00332 3.13759 3.12655 -0.01573 -0.00492 3.13736 3.12384 -0.01707 3.12465 -0.01681 -0.01761 3.12411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000832 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.779605e-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 R43 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 22 22 23 23 24 24 25 25 27 27 29 32 32 32 36 36 39 39 2 12 22 3 4 5 6 7 8 9 10 9 11 39 13 14 15 16 17 18 19 20 19 21 32 23 24 25 26 27 28 29 31 29 30 36 33 34 35 37 38 40 41 1.4566 1.463 1.4566 1.4192 1.4192 1.3849 1.0843 1.3849 1.084 1.3985 1.0827 1.3985 1.0827 1.4576 1.4148 1.4137 1.3886 1.0855 1.3898 1.0854 1.4045 1.0873 1.4031 1.0872 1.508 1.4192 1.4192 1.3849 1.084 1.3849 1.0842 1.3985 1.0827 1.3985 1.0827 1.4576 1.0982 1.0954 1.0945 1.2359 1.236 1.236 1.2359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 19 19 19 33 33 34 29 29 37 9 9 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 32 32 32 32 32 32 36 36 36 39 39 39 12 22 22 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 39 39 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 32 32 23 24 24 25 26 26 27 28 28 29 31 31 29 30 30 27 36 36 33 34 35 34 35 35 37 38 38 40 41 41 119.881 120.2863 119.8327 121.3955 120.9916 117.6107 121.4533 119.4501 119.0701 121.424 119.3503 119.203 119.0134 121.1782 119.8043 119.0448 121.1844 119.7673 121.4508 119.2704 119.2787 121.3068 121.3562 117.3368 121.108 119.3559 119.5109 121.1059 119.394 119.4842 121.2783 119.3216 119.3978 121.2826 119.3102 119.406 117.8846 120.851 121.254 120.9859 121.4027 117.6091 121.426 119.3521 119.1994 121.4533 119.4508 119.0694 119.0443 121.1849 119.7673 119.0142 121.1777 119.8039 121.4502 119.2776 119.2722 110.7448 111.3898 111.5824 107.1021 107.4551 108.3715 118.1651 118.1587 123.6762 118.1591 118.1647 123.6761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 22 22 2 2 22 22 2 2 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 15 15 17 17 17 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 31 31 24 24 30 30 25 25 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 2 2 2 2 12 12 12 12 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 39 39 39 39 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 32 32 32 32 32 32 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 3 4 3 4 13 14 13 14 23 24 23 24 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 39 7 39 5 39 5 39 40 41 40 41 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 32 17 32 15 32 15 32 33 34 35 33 34 35 25 26 25 26 27 28 27 28 29 31 29 31 29 30 29 30 27 36 27 36 25 36 25 36 37 38 37 -147.2569 32.1884 32.7245 -147.8302 -144.0288 35.8306 35.9897 -144.1509 -147.8819 32.6906 32.0996 -147.328 179.4511 1.3426 -0.0123 -178.1207 -179.9439 1.805 -0.4782 -178.7294 0.3826 -178.8735 178.498 -0.758 0.5797 -178.7398 178.8333 -0.4861 -0.2834 179.753 178.983 -0.9805 -0.193 179.7706 179.1363 -0.9002 178.9808 -1.0267 -0.9835 179.009 179.6695 1.5043 -0.1953 -178.3605 179.8111 1.2665 -0.3242 -178.8688 0.641 -178.8055 178.8034 -0.6431 0.4125 -179.1846 178.9558 -0.6413 -0.5479 178.2958 178.8983 -2.258 0.0251 -178.8137 179.6218 0.783 -81.2031 37.8803 159.1425 97.6013 -143.3153 -22.053 -179.9201 1.8218 -0.4715 -178.7296 179.4315 1.3248 -0.0147 -178.1213 0.5727 -178.7453 178.8335 -0.4845 0.3809 -178.8733 178.4946 -0.7595 -0.1903 179.7705 179.1376 -0.9016 -0.2818 179.7574 178.9828 -0.978 179.0369 -0.9567 -1.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 41 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 -0.0418242341 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.456565 0.000000 2.507907 1.419234 0.000000 2.502863 1.419154 2.427993 0.000000 3.780638 2.446120 1.384930 2.800652 0.000000 2.727683 2.168635 1.084250 3.414451 2.133737 0.000000 3.777040 2.445687 2.800008 1.384916 2.439829 3.884002 0.000000 2.717733 2.167296 3.413689 1.084018 3.884521 4.316852 2.134958 0.000000 4.260384 2.803837 2.398489 2.398849 1.398535 3.379271 1.398516 3.380247 0.000000 4.660512 3.432342 2.154712 3.883036 1.082690 2.472378 3.414222 4.966925 2.152517 0.000000 4.655794 3.432050 3.882423 2.154780 3.414001 4.966433 1.082710 2.474527 2.152122 4.297099 0.000000 1.462975 2.526880 3.770404 2.996841 4.921975 4.072694 4.356318 2.709186 5.144026 5.866957 5.022471 0.000000 2.508572 3.751763 4.993857 4.149382 6.190758 5.197690 5.528861 3.645751 6.400591 7.130508 6.099149 1.414785 0.000000 2.508220 3.021826 4.197231 3.101810 5.124994 4.638125 4.274042 2.735522 5.143668 6.076502 4.791497 1.413679 2.415995 0.000000 3.783382 4.908362 6.199426 5.073839 7.328367 6.456373 6.400698 4.381064 7.401760 8.297725 6.817638 2.441268 1.388591 2.782202 0.000000 2.724255 4.041046 5.178526 4.583629 6.426070 5.271396 5.953268 4.167427 6.739725 7.318112 6.573184 2.164604 1.085453 3.403970 2.142732 0.000000 3.784099 4.381205 5.582322 4.269821 6.460220 6.017070 5.365627 3.669716 6.356122 7.417840 5.691094 2.441354 2.782204 1.389830 2.405141 3.867409 0.000000 2.724766 2.754441 3.714123 2.765024 4.459450 4.233650 3.708436 2.687874 4.444410 5.366393 4.259221 2.164002 3.404454 1.085431 3.867481 4.309223 2.143541 0.000000 4.311772 5.193475 6.475889 5.153241 7.473632 6.832599 6.359089 4.419580 7.411525 8.452351 6.664944 2.848797 2.434310 2.434270 1.404479 3.411162 1.403139 3.410711 0.000000 4.649387 5.837553 7.121034 6.012571 8.279027 7.330382 7.342980 5.279491 8.362992 9.243740 7.728272 3.419843 2.142227 3.869371 1.087296 2.455759 3.393504 4.954708 2.157307 0.000000 4.649930 5.035787 6.142244 4.777036 6.870017 6.626164 5.682047 4.213311 6.658693 7.795164 5.892482 3.419572 3.869297 2.143097 3.393697 4.954547 1.087151 2.456288 2.156072 4.296896 0.000000 1.456601 2.526508 3.012255 3.766975 4.373138 2.734059 4.924456 4.060774 5.154801 5.043483 5.867502 2.526295 3.021342 3.751264 4.379716 2.754850 4.908782 4.042966 5.192334 5.035447 5.838914 0.000000 2.502825 3.767117 4.203356 4.990392 5.584956 3.725611 6.201394 5.168177 6.436594 6.170311 7.131876 2.995346 3.100653 4.148598 4.267973 2.768001 5.073863 4.586939 5.150465 4.778227 6.015080 1.419156 0.000000 2.508022 3.012248 3.085640 4.203031 4.265126 2.709942 5.131871 4.649879 5.144275 4.778778 6.088617 3.770304 4.196595 4.993493 5.580460 3.712910 6.199837 5.179845 6.475145 6.140596 7.121812 1.419228 2.427968 0.000000 3.777040 4.924685 5.132441 6.201352 6.468015 4.464789 7.347837 6.431981 7.449386 6.904287 8.308660 4.354844 4.272399 5.528028 5.363161 3.710963 6.400471 5.956857 6.355694 5.682799 7.345627 2.445709 1.384911 2.800011 0.000000 2.717675 4.060967 4.650231 5.168362 6.020762 4.265681 6.432301 5.224852 6.779658 6.660305 7.310062 2.707231 2.734549 3.644893 3.668372 2.692607 4.381049 4.171358 4.416127 4.216236 5.282798 2.167315 1.084017 3.413680 2.134915 0.000000 3.780730 4.373245 4.265437 5.584652 5.368718 3.662405 6.467500 6.020311 6.363605 5.694625 7.428628 4.921520 5.123834 6.190247 6.457816 4.458717 7.328510 6.428072 7.472046 6.868365 8.280214 2.446121 2.800615 1.384936 2.439813 3.884483 0.000000 2.727851 2.733914 2.709564 3.725138 3.661581 2.610994 4.463890 4.265338 4.424461 4.199465 5.383309 4.073196 4.637907 5.197560 6.015516 4.231287 6.457010 5.271628 6.832852 6.623763 7.330395 2.168635 3.414436 1.084249 3.884003 4.316862 2.133733 0.000000 4.260439 5.155012 5.144828 6.436423 6.363983 4.425493 7.449143 6.779232 7.406086 6.686114 8.425431 5.143009 5.142094 6.399886 6.353460 4.445238 7.401636 6.742719 7.408799 6.658074 8.365003 2.803859 2.398829 2.398505 1.398506 3.380204 1.398535 3.379277 0.000000 4.660619 5.043559 4.779038 6.169916 5.694492 4.200288 6.903587 6.659784 6.685534 5.898746 7.836866 5.866718 6.075368 7.130061 7.415344 5.364967 8.297884 7.319749 8.451051 7.792869 9.244581 3.432336 3.882998 2.154711 3.414204 4.966886 1.082689 2.472362 2.152513 0.000000 4.655768 5.867776 6.089297 7.131901 7.429335 5.384289 8.308800 7.309753 8.425870 7.837803 9.262273 5.020712 4.789654 6.098212 5.688542 4.262657 6.817193 6.577311 6.660703 5.894122 7.731493 3.432071 2.154783 3.882428 1.082711 2.474473 3.413990 4.966435 2.152114 4.297086 0.000000 5.819531 6.670395 7.950586 6.524155 8.902388 8.315924 7.652337 5.719531 8.759862 9.883057 7.836172 4.356584 3.815585 3.819225 2.533546 4.675653 2.537424 4.680031 1.508006 2.734022 2.740799 6.660520 6.499906 7.945321 7.623120 5.688187 8.890475 8.319410 8.737406 9.874259 7.798533 0.000000 6.278048 7.238969 8.441807 7.259689 9.462310 8.689067 8.423162 6.544276 9.443516 10.394028 8.690133 4.842692 4.257276 4.346171 2.996604 5.057919 3.116088 5.181082 2.157150 3.065248 3.263882 6.972242 6.594854 8.310884 7.622475 5.677760 9.151951 8.801972 8.836498 10.174906 7.648681 1.098192 0.000000 6.308760 7.195198 8.536105 6.987843 9.497412 8.926179 8.129445 6.094025 9.306187 10.510053 8.253975 4.870001 4.090687 4.547156 2.730881 4.786059 3.374474 5.475882 2.163052 2.552873 3.683667 7.080911 6.940352 8.281205 7.992557 6.210462 9.182372 8.630124 9.043516 10.123620 8.169469 1.095370 1.764473 0.000000 6.312401 6.971631 8.231058 6.658522 9.055345 8.684351 7.651015 5.841991 8.787158 10.036585 7.722148 4.873222 4.583403 4.056836 3.421154 5.524870 2.678401 4.736370 2.164755 3.754218 2.453722 7.308455 7.263697 8.592108 8.458428 6.454365 9.626213 8.881189 9.555838 10.600970 8.680152 1.094472 1.767756 1.775784 0.000000 5.718052 6.578820 6.459115 7.861221 7.603890 5.664538 8.828377 8.215285 8.703938 7.805434 9.808442 6.564771 6.454218 7.819677 7.589228 5.683673 8.772147 8.173821 8.696294 7.772576 9.738468 4.261473 3.729624 3.729385 2.464602 4.597238 2.464559 4.596024 1.457614 2.670169 2.669609 9.959123 9.981020 10.220380 10.827429 0.000000 6.395884 7.073204 6.818663 8.311254 7.824615 6.039179 9.156508 8.730657 8.929355 7.928551 10.123019 7.382996 7.332604 8.664671 8.528926 6.520485 9.691217 8.961593 9.657646 8.717876 10.663140 4.965907 4.711458 4.111629 3.571874 5.665666 2.728005 4.762615 2.313613 2.413676 3.896612 10.961299 11.052862 11.188118 11.811222 1.235922 0.000000 6.393886 7.393160 7.342212 8.693742 8.545806 6.516433 9.734659 8.985980 9.657847 8.759322 10.717983 7.054229 6.817687 8.254220 7.810012 6.073498 9.081746 8.669106 8.906871 7.902707 10.031401 4.965718 4.111612 4.711095 2.727984 4.763957 3.571833 5.664554 2.313564 3.897167 2.412951 10.062589 9.953324 10.326631 10.975512 1.235955 2.179250 0.000000 5.717988 4.261442 3.729349 3.729642 2.464528 4.595997 2.464617 4.597294 1.457605 2.670133 2.669636 6.565873 7.820432 6.456030 8.772439 8.170553 7.592198 5.682822 8.699493 9.736274 7.773308 6.578552 7.861387 6.458412 8.828604 8.215770 7.603339 5.663305 8.703843 7.804605 9.808916 9.985668 10.701321 10.532314 9.914976 9.942239 10.068672 10.934145 0.000000 6.393875 4.965706 4.711072 4.111646 3.571810 5.664535 2.728015 4.764050 2.313560 3.897128 2.413008 7.055617 8.255112 6.819586 9.082227 8.665377 7.812937 6.071549 8.910753 10.028698 7.902458 7.392919 8.693870 7.341552 9.734793 8.986436 8.545225 6.515333 9.657660 8.758466 10.718336 10.096612 10.890792 10.592289 9.925658 10.934008 11.075078 11.926408 1.235954 0.000000 6.395773 4.965863 4.111574 4.711469 2.727958 4.762571 3.571886 5.665707 2.313605 2.413619 3.896635 7.383859 8.665325 7.334438 9.691446 8.958667 8.532079 6.520692 9.660477 10.661346 8.719571 7.072886 8.311458 6.817844 9.156822 8.731210 7.823993 6.037729 8.929296 7.927594 10.123643 10.983292 11.638875 11.570954 10.942245 10.068752 10.108332 11.075325 1.235927 2.179253 0.000000 0.1967026 0.1300120 0.0809212 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= 420 RedAO= T EigKep= 3.99D-04 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 403 409 409 409 409 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1181.41081071181 -1181.41081071 1 0.7756 1.170458727762e+03 -6.919352050651e+03 2.481404426606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 808112 IEndB= 808112 NGot= 5502926848 MDV= 5502558725 LenX= 5502558725 LenY= 5502381884 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. 0.7756 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 5502925594 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= 126 IRICut= 315 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.96D-14 1.00D-09 XBig12= 2.28D+03 3.85D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.96D-14 1.00D-09 XBig12= 3.62D+02 4.73D+00. 123 vectors produced by pass 2 Test12= 5.96D-14 1.00D-09 XBig12= 4.15D+00 4.82D-01. 123 vectors produced by pass 3 Test12= 5.96D-14 1.00D-09 XBig12= 1.19D-01 6.67D-02. 123 vectors produced by pass 4 Test12= 5.96D-14 1.00D-09 XBig12= 1.03D-03 4.07D-03. 123 vectors produced by pass 5 Test12= 5.96D-14 1.00D-09 XBig12= 3.30D-06 1.47D-04. 99 vectors produced by pass 6 Test12= 5.96D-14 1.00D-09 XBig12= 1.24D-08 1.02D-05. 21 vectors produced by pass 7 Test12= 5.96D-14 1.00D-09 XBig12= 6.04D-11 4.53D-07. 3 vectors produced by pass 8 Test12= 5.96D-14 1.00D-09 XBig12= 2.41D-13 3.68D-08. 2 vectors produced by pass 9 Test12= 5.96D-14 1.00D-09 XBig12= 1.81D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 9.76D-15 Solved reduced A of dimension 863 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 412.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.724 5.453 607.277 0.809 1.356 473.786 234.136 16.633 709.257 0.757 1.296 574.427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H C H H H N O O N O O 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 1 1 1 14 17 17 14 17 17 0.06488 -0.02418 0.01716 0.01685 -0.00884 -0.00175 -0.00878 -0.00176 0.01426 0.00088 0.00092 -0.02217 0.01681 0.01717 -0.00771 -0.00155 -0.00781 -0.00159 0.01287 0.00084 0.00085 -0.02417 0.01686 0.01714 -0.00878 -0.00177 -0.00883 -0.00175 0.01425 0.00088 0.00092 -0.00323 0.00355 0.00126 0.00061 -0.00454 0.00357 0.00354 -0.00455 0.00354 0.00358 72.94280 -27.17889 19.28962 18.93790 -9.93967 -7.83132 -9.87058 -7.88854 16.03140 3.92429 4.12806 -24.92737 18.89681 19.30716 -8.66401 -6.93117 -8.77712 -7.10646 14.47276 3.77353 3.79783 -27.17506 18.95734 19.27011 -9.86994 -7.89440 -9.92715 -7.82572 16.02064 3.91864 4.12867 -3.63017 15.84712 5.62959 2.71194 -1.46817 -2.16611 -2.14879 -1.46887 -2.14876 -2.16942 26.02780 -9.69810 6.88302 6.75751 -3.54672 -2.79441 -3.52207 -2.81483 5.72040 1.40028 1.47299 -8.89470 6.74285 6.88927 -3.09153 -2.47321 -3.13190 -2.53576 5.16424 1.34649 1.35516 -9.69674 6.76445 6.87605 -3.52184 -2.81692 -3.54226 -2.79241 5.71656 1.39827 1.47321 -1.29534 5.65465 2.00878 0.96769 -0.52388 -0.77292 -0.76674 -0.52413 -0.76673 -0.77410 24.33110 -9.06590 6.43432 6.31700 -3.31552 -2.61225 -3.29247 -2.63133 5.34750 1.30900 1.37697 -8.31487 6.30330 6.44018 -2.89000 -2.31199 -2.92773 -2.37046 4.82759 1.25871 1.26682 -9.06462 6.32349 6.42782 -3.29226 -2.63329 -3.31134 -2.61038 5.34391 1.30712 1.37718 -1.21089 5.28603 1.87783 0.90461 -0.48973 -0.72254 -0.71676 -0.48996 -0.71675 -0.72364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 0.595368 -0.052581 0.034137 0.029806 -0.027765 -0.001796 -0.027051 -0.001607 0.076328 -0.002143 -0.002178 -0.025613 0.015548 0.017081 -0.022796 -0.001465 -0.023703 -0.001453 0.059829 -0.001420 -0.001391 -0.052600 0.029966 0.034170 -0.027125 -0.001627 -0.027740 -0.001799 0.076366 -0.002144 -0.002175 -0.000309 -0.000919 -0.000724 -0.001009 0.004859 0.057353 0.056647 0.004866 0.056623 0.057403 -0.297674 0.038164 -0.047692 -0.021822 0.024116 0.001336 0.018338 -0.002456 -0.049328 0.003245 0.001328 -0.007427 0.030169 0.030307 -0.003186 0.004005 -0.002178 0.004088 -0.004304 -0.000987 -0.000995 0.038210 -0.021948 -0.047749 0.018430 -0.002445 0.024130 0.001330 -0.049406 0.003246 0.001330 -0.000861 -0.000916 -0.001024 -0.000669 -0.003786 -0.039279 -0.046131 -0.003793 -0.046073 -0.039213 -0.297694 0.014416 0.013554 -0.007984 0.003649 0.000461 0.008713 0.004063 -0.027000 -0.001102 0.000850 0.033039 -0.045718 -0.047388 0.025982 -0.002540 0.025881 -0.002635 -0.055525 0.002406 0.002387 0.014390 -0.008017 0.013579 0.008695 0.004072 0.003610 0.000469 -0.026960 -0.001102 0.000845 0.001170 0.001835 0.001747 0.001678 -0.001073 -0.018074 -0.010516 -0.001073 -0.010550 -0.018190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 0.002003 0.021674 -0.031495 -0.051528 0.014619 0.003149 0.017698 0.000267 -0.043940 0.000958 -0.000349 -0.040612 0.073940 0.076502 -0.031231 -0.004239 -0.030732 -0.004278 0.083002 -0.000844 -0.000876 0.021553 -0.051410 -0.031330 0.017644 0.000250 0.014508 0.003141 -0.043711 0.000951 -0.000356 0.001916 0.000651 -0.000283 -0.000221 -0.002491 -0.042577 -0.030832 -0.002492 -0.030936 -0.042794 0.000140 -0.042387 0.079207 0.068580 -0.029519 -0.002576 -0.026872 -0.004355 0.076167 -0.000126 -0.000868 0.000156 0.012903 -0.013185 0.001781 0.000936 -0.001651 -0.001046 -0.001849 0.000654 -0.000612 0.042363 -0.068573 -0.079203 0.026929 0.004361 0.029486 0.002578 -0.076173 0.000129 0.000871 0.000033 0.000835 -0.001070 0.000489 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