Gaussian 09 GINC-KIMIK2211 EGARCIAP Opt freq EM64L-G09RevD.01 9-Jul-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=generic,read,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-116147.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nos 1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2203,71=1,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=-2,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 31 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00358 0.00457 0.00958 0.01291 0.01403 0.01587 0.01710 0.01770 0.01792 0.01837 0.01877 0.01897 0.01947 0.01978 0.02001 0.02006 0.02019 0.02034 0.02065 0.02082 0.02083 0.02087 0.02100 0.02111 0.02116 0.02130 0.02145 0.02161 0.02189 0.02201 0.02467 0.02600 0.04613 0.06893 0.07371 0.11107 0.11212 0.14046 0.15885 0.15992 0.15994 0.15996 0.15999 0.16001 0.16008 0.16011 0.16014 0.16033 0.16067 0.16091 0.16365 0.16472 0.19333 0.22002 0.22008 0.22022 0.22668 0.22979 0.23202 0.23694 0.24607 0.24708 0.24964 0.24992 0.24998 0.25038 0.25174 0.25267 0.25904 0.27411 0.30154 0.31464 0.32483 0.33940 0.34187 0.34287 0.34751 0.35036 0.35056 0.35239 0.35246 0.35316 0.35325 0.35328 0.35353 0.35390 0.35518 0.35546 0.35703 0.36834 0.38636 0.38740 0.39654 0.40581 0.40680 0.40991 0.41232 0.42408 0.42719 0.43309 0.43901 0.44013 0.44233 0.45062 0.45663 0.45805 0.46710 0.47271 0.47356 0.47716 0.48732 0.55598 0.85917 0.88535 0.89159 0.90239 -2.94478605e-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 2.75285 2.76479 2.75281 2.68182 2.68166 2.61742 2.04903 2.61740 2.04859 2.64238 2.04606 2.64234 2.04610 2.75659 2.67348 2.67136 2.62401 2.05124 2.62638 2.05120 2.65393 2.05475 2.65136 2.05447 2.84978 2.68170 2.68185 2.61737 2.04859 2.61741 2.04902 2.64233 2.04610 2.64240 2.04606 2.75654 2.07531 2.06999 2.06828 2.33471 2.33482 2.33480 2.33471 2.09228 2.09939 2.09151 2.11882 2.11186 2.05247 2.11986 2.08446 2.07842 2.11930 2.08276 2.08074 2.07716 2.11565 2.09030 2.07775 2.11573 2.08964 2.11978 2.08165 2.08175 2.11731 2.11820 2.04766 2.11386 2.08294 2.08595 2.11383 2.08361 2.08548 2.11678 2.08254 2.08382 2.11685 2.08235 2.08396 2.05732 2.10928 2.11640 2.11177 2.11898 2.05240 2.11936 2.08278 2.08066 2.11987 2.08447 2.07839 2.07776 2.11574 2.08963 2.07719 2.11563 2.09029 2.11974 2.08175 2.08169 1.93310 1.94427 1.94761 1.86930 1.87534 1.89099 2.06134 2.06127 2.16058 2.06126 2.06134 2.16059 -2.56964 0.56247 0.57162 -2.57946 -2.51407 0.62506 0.62786 -2.51620 -2.58066 0.57077 0.56060 -2.57116 3.13215 0.02327 -0.00026 -3.10915 -3.14065 0.03116 -0.00819 -3.11957 0.00662 -3.12209 3.11562 -0.01309 0.00996 -3.11980 3.12137 -0.00839 -0.00489 3.13736 3.12401 -0.01692 -0.00332 3.13762 3.12663 -0.01562 3.12408 -0.01764 -0.01688 3.12459 3.13598 0.02615 -0.00325 -3.11307 3.13833 0.02190 -0.00564 -3.12206 0.01102 -3.12082 3.12078 -0.01105 0.00701 -3.12745 3.12340 -0.01106 -0.00956 3.11177 3.12226 -0.03959 0.00062 -3.12063 3.13507 0.01382 -1.41702 0.66165 2.77770 1.70363 -2.50089 -0.38484 -3.14022 0.03151 -0.00810 -3.11955 3.13180 0.02299 -0.00029 -3.10910 0.00987 -3.11990 3.12136 -0.00841 0.00658 -3.12207 3.11550 -0.01315 -0.00330 3.13759 3.12665 -0.01566 -0.00484 3.13746 3.12399 -0.01689 3.12527 -0.01620 -0.01702 3.12470 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00004 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00004 0.00002 0.00011 0.00005 0.00009 0.00003 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00017 0.00018 0.00017 0.00017 -0.00006 0.00000 -0.00004 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00007 0.00004 0.00002 0.00004 0.00002 0.00004 -0.00003 0.00006 0.00000 -0.00006 0.00000 -0.00004 0.00002 -0.00007 0.00000 -0.00005 -0.00014 -0.00007 -0.00011 -0.00005 -0.00004 0.00001 0.00001 0.00005 0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00001 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00009 -0.00010 -0.00010 -0.00010 0.00014 0.00010 0.00014 0.00010 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00046 0.00047 0.00046 0.00048 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00004 0.00002 0.00003 0.00001 0.00005 0.00012 0.00006 0.00013 -0.00006 -0.00013 -0.00004 -0.00011 0.00018 0.00025 0.00018 0.00025 0.00032 0.00025 -0.00002 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00007 -0.00010 -0.00005 -0.00008 2.75286 2.76476 2.75287 2.68181 2.68166 2.61743 2.04903 2.61739 2.04860 2.64239 2.04606 2.64235 2.04610 2.75661 2.67349 2.67137 2.62401 2.05124 2.62638 2.05120 2.65394 2.05475 2.65135 2.05447 2.84979 2.68169 2.68182 2.61737 2.04859 2.61742 2.04903 2.64234 2.04610 2.64240 2.04606 2.75658 2.07530 2.06999 2.06829 2.33469 2.33479 2.33477 2.33469 2.09231 2.09937 2.09151 2.11881 2.11185 2.05248 2.11985 2.08445 2.07843 2.11930 2.08274 2.08075 2.07716 2.11565 2.09031 2.07775 2.11574 2.08963 2.11977 2.08166 2.08176 2.11732 2.11821 2.04765 2.11386 2.08293 2.08596 2.11383 2.08361 2.08547 2.11678 2.08254 2.08382 2.11686 2.08234 2.08397 2.05732 2.10931 2.11638 2.11176 2.11895 2.05243 2.11935 2.08277 2.08068 2.11986 2.08446 2.07841 2.07775 2.11575 2.08963 2.07719 2.11563 2.09030 2.11975 2.08175 2.08169 1.93314 1.94426 1.94758 1.86933 1.87534 1.89096 2.06135 2.06124 2.16060 2.06124 2.06134 2.16061 -2.56961 0.56247 0.57164 -2.57945 -2.51416 0.62496 0.62777 -2.51630 -2.58052 0.57087 0.56074 -2.57106 3.13214 0.02325 -0.00026 -3.10915 -3.14065 0.03116 -0.00822 -3.11959 0.00663 -3.12207 3.11563 -0.01307 0.00999 -3.11978 3.12140 -0.00838 -0.00489 3.13736 3.12400 -0.01693 -0.00334 3.13759 3.12662 -0.01564 3.12453 -0.01717 -0.01641 3.12507 3.13595 0.02614 -0.00327 -3.11308 3.13834 0.02192 -0.00563 -3.12205 0.01101 -3.12083 3.12076 -0.01108 0.00704 -3.12743 3.12343 -0.01104 -0.00952 3.11189 3.12232 -0.03946 0.00056 -3.12076 3.13503 0.01371 -1.41683 0.66190 2.77787 1.70388 -2.50057 -0.38459 -3.14024 0.03148 -0.00808 -3.11954 3.13182 0.02298 -0.00030 -3.10914 0.00985 -3.11990 3.12136 -0.00839 0.00658 -3.12208 3.11554 -0.01312 -0.00329 3.13760 3.12664 -0.01565 -0.00484 3.13745 3.12401 -0.01689 3.12520 -0.01630 -0.01707 3.12461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000957 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.977456e-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 1.4567 1.4631 1.4567 1.4192 1.4191 1.3851 1.0843 1.3851 1.0841 1.3983 1.0827 1.3983 1.0827 1.4587 1.4147 1.4136 1.3886 1.0855 1.3898 1.0854 1.4044 1.0873 1.403 1.0872 1.508 1.4191 1.4192 1.3851 1.0841 1.3851 1.0843 1.3983 1.0827 1.3983 1.0827 1.4587 1.0982 1.0954 1.0945 1.2355 1.2355 1.2355 1.2355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 119.8788 120.2864 119.8347 121.3994 121.0004 117.598 121.4588 119.4305 119.0846 121.4269 119.3333 119.2175 119.0123 121.218 119.7657 119.0465 121.2225 119.7275 121.4544 119.2699 119.2757 121.3132 121.3642 117.3225 121.115 119.3438 119.5164 121.1133 119.382 119.4891 121.2828 119.3205 119.3943 121.2868 119.3099 119.4021 117.8759 120.8528 121.2609 120.9952 121.4084 117.5941 121.4301 119.3347 119.213 121.4596 119.4312 119.083 119.0467 121.2227 119.7272 119.0143 121.2169 119.7647 121.4522 119.2757 119.272 110.7582 111.3982 111.59 107.1029 107.449 108.346 118.1062 118.1019 123.7919 118.1014 118.1059 123.7927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -147.2295 32.2269 32.7512 -147.7924 -144.0453 35.8133 35.9739 -144.1674 -147.8608 32.7025 32.1198 -147.3169 179.4592 1.3332 -0.015 -178.141 -179.9459 1.7855 -0.4694 -178.738 0.3794 -178.8826 178.5118 -0.7502 0.5709 -178.7515 178.8415 -0.4809 -0.2801 179.7574 178.9928 -0.9697 -0.1903 179.7721 179.1424 -0.8951 178.9964 -1.0108 -0.9669 179.0259 179.6781 1.4986 -0.186 -178.3656 179.8128 1.255 -0.3231 -178.8809 0.6312 -178.8097 178.8077 -0.6332 0.4014 -179.1897 178.9577 -0.6334 -0.5479 178.2915 178.8926 -2.2681 0.0356 -178.7988 179.6263 0.7919 -81.189 37.9097 159.1504 97.6108 -143.2905 -22.0498 -179.9214 1.8055 -0.4638 -178.737 179.4388 1.3171 -0.0164 -178.138 0.5653 -178.7569 178.8405 -0.4817 0.3768 -178.8814 178.5049 -0.7534 -0.1888 179.7704 179.1437 -0.8971 -0.2775 179.7633 178.9917 -0.9675 179.0649 -0.9282 -0.975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PMMA 3.900000 2.222000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999985 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0.000000 6.395936 7.073347 6.819282 8.310943 7.825216 6.039930 9.156263 8.730045 8.929397 7.929973 10.122817 7.383146 7.332779 8.664955 8.529064 6.520380 9.691528 8.961916 9.657923 8.717883 10.663562 4.965853 4.711286 4.111387 3.571578 5.665643 2.727614 4.762514 2.313491 2.412403 3.895704 10.961534 11.053300 11.188534 11.811626 1.235474 0.000000 6.393973 7.393295 7.342460 8.693731 8.546072 6.516487 9.734668 8.985824 9.657836 8.760252 10.718261 7.054496 6.818115 8.254546 7.810428 6.073713 9.082183 8.669420 8.907357 7.903069 10.031926 4.965683 4.111389 4.710944 2.727608 4.763842 3.571593 5.664572 2.313488 3.896340 2.411655 10.063029 9.953898 10.327385 10.976070 1.235532 2.179659 0.000000 5.719374 4.262645 3.730349 3.730642 2.465280 4.597089 2.465335 4.598359 1.458724 2.669878 2.669308 6.567315 7.821973 6.457457 8.774021 8.172087 7.593583 5.683892 8.701063 9.737942 7.774485 6.579934 7.862633 6.459878 8.829847 8.216894 7.604765 5.664549 8.705055 7.806583 9.810401 9.987336 10.703028 10.534114 9.916812 9.944328 10.069610 10.935091 0.000000 6.393980 4.965632 4.710917 4.111417 3.571565 5.664559 2.727623 4.763940 2.313494 3.896297 2.411686 7.055843 8.255383 6.819960 9.082638 8.665594 7.813356 6.071659 8.911287 10.029176 7.902808 7.393006 8.693940 7.341657 9.734858 8.986445 8.545351 6.515154 9.657632 8.759179 10.718723 10.097352 10.891579 10.593068 9.926676 10.934903 11.074753 11.926199 1.235520 0.000000 6.395870 4.965800 4.111362 4.711314 2.727588 4.762520 3.571590 5.665704 2.313509 2.412375 3.895711 7.383985 8.665600 7.334543 9.691742 8.958978 8.532176 6.520466 9.660752 10.661752 8.719505 7.073035 8.311330 6.818316 9.156745 8.730883 7.824469 6.038183 8.929393 7.928780 10.123691 10.983673 11.639225 11.571545 10.942842 10.069727 10.108453 11.075089 1.235473 2.179655 0.000000 0.1966695 0.1299971 0.0809116 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= 3.98D-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 0.7761 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 0.06492 -0.02410 0.01688 0.01656 -0.00892 -0.00170 -0.00922 -0.00176 0.01455 0.00085 0.00096 -0.02244 0.01710 0.01707 -0.00825 -0.00165 -0.00829 -0.00163 0.01354 0.00086 0.00087 -0.02384 0.01708 0.01684 -0.00851 -0.00165 -0.00851 -0.00162 0.01376 0.00087 0.00090 -0.00340 0.00375 0.00079 0.00115 -0.00483 0.00349 0.00355 -0.00511 0.00392 0.00384 72.98446 -27.08853 18.98001 18.61762 -10.02311 -7.58405 -10.35996 -7.85043 16.35984 3.82068 4.28679 -25.22124 19.22669 19.18739 -9.27791 -7.38063 -9.32252 -7.29415 15.21671 3.84958 3.89107 -26.80032 19.20492 18.92632 -9.56378 -7.38348 -9.56528 -7.22106 15.46604 3.90559 4.00841 -3.82272 16.74133 3.51024 5.15837 -1.55941 -2.11572 -2.14989 -1.65082 -2.37567 -2.32561 26.04267 -9.66586 6.77254 6.64323 -3.57650 -2.70618 -3.69669 -2.80123 5.83760 1.36331 1.52963 -8.99957 6.86056 6.84654 -3.31059 -2.63359 -3.32651 -2.60273 5.42970 1.37362 1.38843 -9.56302 6.85279 6.75338 -3.41259 -2.63461 -3.41313 -2.57665 5.51867 1.39361 1.43030 -1.36404 5.97372 1.25254 1.84064 -0.55644 -0.75494 -0.76714 -0.58905 -0.84770 -0.82984 24.34499 -9.03576 6.33105 6.21017 -3.34335 -2.52977 -3.45571 -2.61862 5.45706 1.27444 1.42992 -8.41290 6.41333 6.40023 -3.09478 -2.46191 -3.10966 -2.43307 5.07575 1.28408 1.29792 -8.93962 6.40607 6.31314 -3.19013 -2.46287 -3.19063 -2.40869 5.15892 1.30277 1.33706 -1.27512 5.58431 1.17089 1.72065 -0.52016 -0.70573 -0.71713 -0.55065 -0.79244 -0.77574 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 0.591543 -0.054354 0.034851 0.030313 -0.026823 -0.001835 -0.027172 -0.001606 0.080785 -0.002263 -0.002366 -0.028748 0.024474 0.024779 -0.026078 -0.001647 -0.027086 -0.001591 0.069247 -0.001518 -0.001467 -0.049110 0.024652 0.028559 -0.026025 -0.001511 -0.026715 -0.001839 0.073749 -0.002109 -0.002130 -0.000111 -0.000625 -0.000859 -0.001190 0.001246 0.042283 0.042736 0.002366 0.059222 0.057430 -0.295707 0.038895 -0.045324 -0.020251 0.023877 0.001288 0.017576 -0.002394 -0.052836 0.003302 0.001550 -0.005127 0.025172 0.024705 -0.000845 0.004431 0.000289 0.004351 -0.010785 -0.000938 -0.000944 0.037011 -0.019433 -0.044888 0.018310 -0.002133 0.023004 0.001142 -0.046450 0.003149 0.001520 -0.001044 -0.001260 -0.000884 -0.000562 -0.001031 -0.037556 -0.032343 -0.002877 -0.048927 -0.047080 -0.295837 0.015459 0.010473 -0.010062 0.002945 0.000547 0.009596 0.003999 -0.027949 -0.001040 0.000816 0.033875 -0.049645 -0.049484 0.026923 -0.002783 0.026798 -0.002760 -0.058462 0.002456 0.002410 0.012099 -0.005219 0.016329 0.007715 0.003645 0.003711 0.000698 -0.027299 -0.001041 0.000609 0.001155 0.001885 0.001743 0.001752 -0.000214 -0.004727 -0.010393 0.000511 -0.010295 -0.010350 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 0.006660 0.021181 -0.031636 -0.052685 0.014922 0.003006 0.018861 0.000273 -0.043105 0.000864 -0.000364 -0.040487 0.079426 0.078990 -0.031751 -0.004151 -0.031356 -0.004122 0.084416 -0.000854 -0.000887 0.021103 -0.048616 -0.028140 0.016585 0.000462 0.014239 0.002871 -0.045522 0.000775 -0.000328 0.001992 0.000588 -0.000285 -0.000171 -0.002257 -0.040026 -0.047191 -0.000650 -0.037530 -0.038102 -0.001367 -0.041043 0.075482 0.066736 -0.029492 -0.002519 -0.026752 -0.004294 0.078630 -0.000028 -0.000665 0.000223 0.013675 -0.013199 0.001889 0.001216 -0.002022 -0.001123 -0.001879 0.000677 -0.000670 0.041879 -0.065263 -0.073908 0.026879 0.004190 0.028029 0.002584 -0.072546 0.000087 0.000685 0.000050 0.001079 -0.000986 0.000298 -0.002710 -0.068444 -0.065735 0.004286 0.077447 0.075099 -0.000034 0.015353 -0.022216 -0.040194 0.011675 -0.003470 0.015057 -0.001217 -0.019244 0.001603 0.002620 0.000111 0.017987 -0.017373 -0.000163 -0.001737 -0.000111 0.001739 -0.001170 -0.000906 0.000923 -0.016059 0.040168 0.020861 -0.013802 0.001239 -0.011140 0.003241 0.020529 -0.001584 -0.002557 0.000038 0.000654 0.000792 -0.001263 0.001806 0.029196 0.032457 -0.000865 -0.024917 -0.025170 -5.0E-4 0.259 0.9659 -0.0076 0.9658 -0.259 1.0 0.0075 -0.0015 -0.2958 -0.2958 0.5916 -39.7 -39.687 79.386 -14.166 -14.161 28.327 -13.242 -13.238 26.48 1 C 13 0.8828 -0.2132 0.4186 -0.4694 -0.3679 0.8027 0.0172 0.9051 0.4249 -0.0789 0.0324 0.0465 -10.592 4.351 6.24 -3.779 1.553 2.227 -3.533 1.451 2.082 2 C 13 0.558 0.74 -0.3756 -0.3713 0.6274 0.6845 0.7421 -0.2425 0.6249 -0.0579 -0.0508 0.1087 -7.77 -6.822 14.592 -2.773 -2.434 5.207 -2.592 -2.276 4.867 3 C 13 -0.5502 0.1087 0.8279 0.4272 0.8886 0.1672 0.7175 -0.4457 0.5354 -0.0597 -0.0531 0.1128 -8.01 -7.132 15.142 -2.858 -2.545 5.403 -2.672 -2.379 5.051 4 C 13 0.8212 -0.2478 0.5141 -0.5658 -0.2363 0.7899 0.0743 0.9396 0.3342 -0.0498 0.0206 0.0292 -6.681 2.762 3.92 -2.384 0.985 1.399 -2.229 0.921 1.307 5 C 13 0.8962 -0.3907 0.2105 0.0914 0.6266 0.774 0.4342 0.6744 -0.5972 -0.0037 -0.0026 0.0063 -1.994 -1.365 3.359 -0.711 -0.487 1.199 -0.665 -0.455 1.121 6 H 1 0.8244 -0.3337 0.4571 -0.5627 -0.5709 0.5979 -0.0614 0.7502 0.6584 -0.0496 0.0204 0.0292 -6.661 2.737 3.925 -2.377 0.977 1.4 -2.222 0.913 1.309 7 C 13 0.8443 0.2242 0.4868 -0.2611 0.9653 0.0083 -0.468 -0.1341 0.8735 -0.004 -0.0025 0.0065 -2.139 -1.322 3.461 -0.763 -0.472 1.235 -0.714 -0.441 1.155 8 H 1 -0.5096 -0.4281 0.7464 -0.0088 0.87 0.493 0.8604 -0.2447 0.4471 -0.0706 -0.0633 0.1339 -9.473 -8.495 17.968 -3.38 -3.031 6.412 -3.16 -2.834 5.994 9 C 13 0.9424 -0.2129 0.2579 -0.308 -0.2523 0.9173 0.1303 0.9439 0.3033 -0.0025 -0.0015 0.0039 -1.315 -0.785 2.1 -0.469 -0.28 0.75 -0.439 -0.262 0.701 10 H 1 0.9643 -0.0771 0.2535 -0.2397 -0.6614 0.7107 -0.1128 0.7461 0.6562 -0.0025 -0.0014 0.0039 -1.34 -0.746 2.086 -0.478 -0.266 0.744 -0.447 -0.249 0.696 11 H 1 0.8 0.6 -0.0026 -0.6 0.8 0.0053 0.0053 -0.0026 1.0 -0.0591 0.0252 0.0339 -7.932 3.387 4.546 -2.83 1.208 1.622 -2.646 1.13 1.516 12 C 13 -0.51 0.6239 -0.5922 -0.5046 0.3405 0.7933 0.6966 0.7034 0.1412 -0.0568 -0.0506 0.1074 -7.625 -6.793 14.418 -2.721 -2.424 5.145 -2.543 -2.266 4.809 13 C 13 -0.5114 0.6243 0.5905 0.5002 -0.3425 0.7953 0.6988 0.702 -0.1371 -0.0564 -0.0503 0.1067 -7.571 -6.75 14.321 -2.702 -2.409 5.11 -2.526 -2.252 4.777 14 C 13 0.8275 0.5612 -0.0197 -0.549 0.8159 0.1817 0.1181 -0.1395 0.9832 -0.0477 0.0205 0.0272 -6.395 2.749 3.646 -2.282 0.981 1.301 -2.133 0.917 1.216 15 C 13 0.8501 0.3404 -0.4018 0.2777 0.3585 0.8913 -0.4475 0.8692 -0.2102 -0.0039 -0.0031 0.007 -2.072 -1.656 3.728 -0.739 -0.591 1.33 -0.691 -0.552 1.244 16 H 1 0.8366 0.5472 0.0235 -0.537 0.8279 -0.1616 -0.1079 0.1226 0.9866 -0.0477 0.0206 0.027 -6.395 2.771 3.624 -2.282 0.989 1.293 -2.133 0.924 1.209 17 C 13 0.8692 0.3711 0.3268 -0.2065 -0.3281 0.9218 -0.4493 0.8687 0.2086 -0.0038 -0.0031 0.0069 -2.013 -1.669 3.682 -0.718 -0.595 1.314 -0.672 -0.557 1.228 18 H 1 -0.5347 0.8451 -0.0028 0.0088 0.0089 0.9999 0.845 0.5346 -0.0122 -0.0642 -0.0585 0.1227 -8.614 -7.849 16.462 -3.074 -2.801 5.874 -2.873 -2.618 5.491 19 C 13 0.8152 0.5792 -0.006 -0.5441 0.7693 0.3347 0.1985 -0.2696 0.9423 -0.0021 -7.0E-4 0.0029 -1.136 -0.388 1.525 -0.406 -0.139 0.544 -0.379 -0.13 0.509 20 H 1 0.7993 0.6009 -0.0042 -0.5653 0.7496 -0.3444 -0.2038 0.2777 0.9388 -0.0021 -7.0E-4 0.0028 -1.136 -0.373 1.509 -0.406 -0.133 0.539 -0.379 -0.124 0.503 21 H 1 0.8644 -0.2246 -0.4499 0.5026 0.3625 0.7848 0.0132 0.9045 -0.4262 -0.0764 0.0315 0.0449 -10.251 4.227 6.023 -3.658 1.508 2.149 -3.419 1.41 2.009 22 C 13 0.5677 -0.1327 0.8125 0.435 0.8863 -0.1592 0.6989 -0.4438 -0.5609 -0.0574 -0.0505 0.1079 -7.7 -6.778 14.478 -2.748 -2.419 5.166 -2.569 -2.261 4.829 23 C 13 0.5607 0.7469 0.3573 0.4087 -0.625 0.6651 0.7201 -0.2269 -0.6557 -0.056 -0.0487 0.1047 -7.519 -6.533 14.052 -2.683 -2.331 5.014 -2.508 -2.179 4.687 24 C 13 0.8243 -0.3066 -0.476 0.5611 0.5548 0.6143 -0.0758 0.7735 -0.6293 -0.0477 0.0198 0.0279 -6.403 2.657 3.746 -2.285 0.948 1.337 -2.136 0.886 1.25 25 C 13 0.8576 0.1266 -0.4985 -0.1867 0.9797 -0.0724 0.4792 0.1551 0.8639 -0.0039 -0.0023 0.0062 -2.07 -1.234 3.304 -0.738 -0.44 1.179 -0.69 -0.412 1.102 26 H 1 0.8289 -0.2453 -0.5028 0.5562 0.2644 0.7879 0.0604 0.9327 -0.3556 -0.0479 0.0198 0.0282 -6.432 2.651 3.781 -2.295 0.946 1.349 -2.145 0.884 1.261 27 C 13 0.8974 -0.3518 -0.2661 -0.0394 -0.6647 0.7461 0.4394 0.6591 0.6104 -0.0037 -0.0023 0.0061 -1.991 -1.241 3.232 -0.71 -0.443 1.153 -0.664 -0.414 1.078 28 H 1 0.5207 0.4216 0.7423 0.0202 0.8632 -0.5045 0.8535 -0.2777 -0.441 -0.0665 -0.0595 0.126 -8.927 -7.986 16.914 -3.186 -2.85 6.035 -2.978 -2.664 5.642 29 C 13 0.9127 -0.2271 -0.3397 0.3906 0.2411 0.8884 0.1198 0.9436 -0.3087 -0.0023 -0.0014 0.0038 -1.245 -0.764 2.009 -0.444 -0.273 0.717 -0.415 -0.255 0.67 30 H 1 0.9254 -0.1518 -0.3472 0.3604 0.6358 0.6826 -0.1172 0.7568 -0.6431 -0.0023 -0.0014 0.0037 -1.245 -0.753 1.998 -0.444 -0.269 0.713 -0.415 -0.251 0.666 31 H 1 -0.6213 0.7836 2.0E-4 -0.1479 -0.1175 0.982 0.7695 0.6101 0.1889 -0.0026 0.0011 0.0015 -0.352 0.153 0.199 -0.126 0.055 0.071 -0.117 0.051 0.066 32 C 13 -0.5089 0.8608 -0.0041 0.7828 0.4608 -0.4182 0.3581 0.2161 0.9083 -0.0016 -9.0E-4 0.0025 -0.86 -0.456 1.316 -0.307 -0.163 0.469 -0.287 -0.152 0.439 33 H 1 0.9456 0.1854 0.2673 -0.1015 0.9488 -0.2991 -0.3091 0.2557 0.916 -0.0012 -0.0011 0.0023 -0.637 -0.589 1.226 -0.227 -0.21 0.437 -0.212 -0.196 0.409 34 H 1 0.9501 0.3099 0.0364 -0.2969 0.8616 0.4118 0.0962 -0.402 0.9106 -0.0012 -0.0011 0.0023 -0.659 -0.59 1.249 -0.235 -0.211 0.446 -0.22 -0.197 0.417 35 H 1 0.1788 0.863 -0.4725 0.6832 0.2367 0.6908 0.708 -0.4464 -0.5473 -0.0025 -0.0023 0.0048 -0.096 -0.088 0.184 -0.034 -0.031 0.066 -0.032 -0.029 0.061 36 N 14 -0.0036 0.861 -0.5086 0.6382 0.3935 0.6618 0.7699 -0.3222 -0.5509 -0.0546 -0.0534 0.108 3.953 3.862 -7.815 1.411 1.378 -2.789 1.319 1.288 -2.607 37 O 17 0.0081 0.818 -0.5752 0.6397 0.4379 0.6317 0.7685 -0.3731 -0.5198 -0.0556 -0.0545 0.1101 4.025 3.941 -7.967 1.436 1.406 -2.843 1.343 1.315 -2.657 38 O 17 -0.3537 0.7381 0.5745 0.5301 0.6642 -0.5271 0.7706 -0.1181 0.6262 -0.0032 -0.0027 0.0059 -0.125 -0.104 0.229 -0.045 -0.037 0.082 -0.042 -0.035 0.077 39 N 14 -0.1228 0.8047 0.5809 -0.5718 -0.5358 0.6213 0.8111 -0.2559 0.5259 -0.0612 -0.0601 0.1213 4.427 4.348 -8.775 1.58 1.551 -3.131 1.477 1.45 -2.927 40 O 17 -2.52202602e-02 6.57369423e-02 3.48099738e+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 -0.000005704 -0.000237880 0.000445793 0.000394846 -0.000578683 -0.003522926 0.000215209 0.001781803 -0.000206834 -0.002033661 -0.003472796 0.001075172 0.003407538 -0.006006657 -0.005308974 -0.000142847 -0.000973035 -0.000410349 -0.003644887 -0.006176639 -0.001361568 0.000255082 -0.000738696 -0.000792882 0.004191473 0.038024023 0.018781209 -0.002185359 -0.001649321 0.000460573 0.001702610 -0.002186956 -0.001992882 0.000000629 0.000151250 0.002620833 -0.000060983 0.001385036 -0.000949040 0.000040021 -0.001556189 -0.000929859 -0.000754265 0.000723620 -0.000740486 -0.000347316 -0.000037302 0.000406809 0.000694178 -0.000712332 -0.000798181 0.000372350 0.000086833 0.000411285 0.000493647 0.000267719 -0.000329092 0.000227692 -0.000325418 -0.000502488 -0.000173097 0.000333661 -0.000470071 -0.000409557 0.000839683 -0.003603955 -0.000590512 0.004159826 0.002444578 0.000584799 -0.002265300 -0.000341295 0.001214840 0.007538708 -0.000549613 0.000032070 0.000662970 -0.000956141 -0.000867016 0.005888508 -0.006933599 -0.000230894 0.001120449 -0.000210249 -0.001086744 -0.036377499 0.015489758 0.000152444 0.002378428 0.001513595 0.000401616 0.001533925 -0.003138842 -0.000620265 -0.000301779 -0.000023861 -0.000037226 -0.000050959 -0.000813228 0.000198357 -0.000072093 -0.000330505 0.000055367 0.000166389 -0.000383365 0.000320110 0.009387857 -0.002535219 -0.001624520 -0.000571926 -0.002835099 0.002236033 0.001950141 0.002908677 -0.001885153 -0.010862603 -0.004750356 -0.002523720 -0.003111566 0.002958944 0.002032813 -0.000115199 -0.003796266 0.038024023 0.005775915 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7759 0.7754 0.7758 0.7757 0.7757 0.7757 0.7757 0.7757 0.7757 0.7757 0.7757 0.7757 0.7757 0.7757 0.7757 0.7757 0.7757 0.7757 0.7773 0.7757 0.7781 0.7757 0.7757 0.7758 0.7757 0.7757 0.7757 0.7757 0.7757 open 1 1 1 -1181.40937007640 -1181.40937231060 -0.000002234201 -1181.40937234170 -0.000000031097 -1181.40937234240 -0.000000000703 -1181.40937234349 -0.000000001089 -1181.40937234356 -0.000000000070 -1181.40937234359 -0.000000000030 -1181.40937234 7 0.7757 1.170459878608e+03 -6.919258098318e+03 2.481377802741e+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. 0.7757 (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 0.06528 -0.02433 0.01728 0.01698 -0.00892 -0.00176 -0.00886 -0.00178 0.01439 0.00089 0.00093 -0.02234 0.01690 0.01728 -0.00776 -0.00156 -0.00786 -0.00160 0.01294 0.00085 0.00085 -0.02433 0.01700 0.01727 -0.00887 -0.00178 -0.00892 -0.00176 0.01439 0.00089 0.00093 -0.00325 0.00355 0.00126 0.00061 -0.00467 0.00346 0.00343 -0.00467 0.00343 0.00346 73.38631 -27.34946 19.43087 19.08987 -10.03008 -7.87853 -9.96432 -7.93606 16.18109 3.97060 4.17178 -25.11742 19.00364 19.42092 -8.72532 -6.96873 -8.83954 -7.14582 14.54234 3.79456 3.81753 -27.35017 19.11129 19.41463 -9.96836 -7.94537 -10.02248 -7.87664 16.17896 3.96597 4.17309 -3.64979 15.87511 5.64910 2.71489 -1.50794 -2.09844 -2.08024 -1.50789 -2.07847 -2.09988 26.18606 -9.75897 6.93342 6.81174 -3.57898 -2.81126 -3.55552 -2.83178 5.77381 1.41681 1.48860 -8.96252 6.78097 6.92987 -3.11341 -2.48662 -3.15417 -2.54981 5.18907 1.35399 1.36219 -9.75922 6.81938 6.92762 -3.55696 -2.83511 -3.57627 -2.81058 5.77306 1.41516 1.48906 -1.30233 5.66463 2.01574 0.96874 -0.53807 -0.74877 -0.74228 -0.53805 -0.74165 -0.74929 24.47904 -9.12280 6.48144 6.36769 -3.34567 -2.62800 -3.32374 -2.64718 5.39743 1.32445 1.39156 -8.37827 6.33893 6.47812 -2.91045 -2.32452 -2.94855 -2.38359 4.85080 1.26573 1.27339 -9.12303 6.37484 6.47602 -3.32509 -2.65029 -3.34314 -2.62736 5.39672 1.32291 1.39199 -1.21744 5.29537 1.88434 0.90559 -0.50300 -0.69996 -0.69389 -0.50298 -0.69330 -0.70045 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 0.598772 -0.052613 0.034255 0.030035 -0.028062 -0.001794 -0.027385 -0.001611 0.076793 -0.002137 -0.002170 -0.026152 0.015735 0.017286 -0.022957 -0.001470 -0.023874 -0.001459 0.060163 -0.001431 -0.001403 -0.052663 0.030242 0.034328 -0.027475 -0.001629 -0.028055 -0.001795 0.076903 -0.002139 -0.002168 -0.000322 -0.000922 -0.000728 -0.001012 0.003756 0.055551 0.054823 0.003758 0.054758 0.055554 -0.299376 0.038185 -0.047998 -0.021955 0.024283 0.001327 0.018598 -0.002483 -0.049668 0.003248 0.001311 -0.007317 0.030274 0.030413 -0.003204 0.004015 -0.002187 0.004099 -0.004385 -0.000995 -0.001004 0.038259 -0.022145 -0.048096 0.018709 -0.002477 0.024318 0.001321 -0.049806 0.003252 0.001315 -0.000870 -0.000921 -0.001028 -0.000673 -0.003034 -0.038114 -0.044903 -0.003037 -0.044805 -0.037984 -0.299396 0.014428 0.013743 -0.008080 0.003779 0.000467 0.008786 0.004094 -0.027125 -0.001111 0.000859 0.033469 -0.046009 -0.047699 0.026161 -0.002545 0.026061 -0.002640 -0.055778 0.002426 0.002407 0.014404 -0.008097 0.013768 0.008766 0.004106 0.003737 0.000474 -0.027097 -0.001113 0.000853 0.001192 0.001844 0.001756 0.001685 -0.000722 -0.017437 -0.009920 -0.000721 -0.009953 -0.017570 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 0.001979 0.021918 -0.031727 -0.051897 0.014867 0.003175 0.017852 0.000278 -0.044250 0.000968 -0.000355 -0.041049 0.074400 0.076985 -0.031457 -0.004256 -0.030952 -0.004295 0.083364 -0.000842 -0.000873 0.021782 -0.051776 -0.031556 0.017789 0.000259 0.014748 0.003170 -0.044006 0.000961 -0.000363 0.001900 0.000650 -0.000281 -0.000220 -0.001888 -0.041562 -0.029897 -0.001885 -0.029977 -0.041781 0.000052 -0.042604 0.079728 0.068991 -0.029817 -0.002595 -0.027259 -0.004380 0.076695 -0.000125 -0.000876 0.000156 0.012922 -0.013207 0.001766 0.000945 -0.001628 -0.001057 -0.001887 0.000660 -0.000618 0.042599 -0.069041 -0.079773 0.027333 0.004389 0.029801 0.002597 -0.076760 0.000128 0.000880 0.000034 0.000836 -0.001072 0.000490 -0.004137 -0.062063 -0.067914 0.004138 0.067829 0.061985 -0.000025 0.016146 -0.023089 -0.040878 0.011315 -0.003718 0.014312 -0.001229 -0.019543 0.001353 0.002468 -0.000079 0.019113 -0.019214 -0.000014 -0.001306 -0.000066 0.001462 -0.001278 -0.000831 0.000794 -0.016067 0.040744 0.022932 -0.014274 0.001237 -0.011235 0.003717 0.019429 -0.001347 -0.002468 0.000025 0.000893 0.000583 -0.001139 0.001447 0.024315 0.019761 -0.001446 -0.019813 -0.024403 -0.0014 0.5947 0.8039 -0.0017 0.8039 -0.5947 1.0 0.0022 1.0E-4 -0.2994 -0.2994 0.5988 -40.179 -40.171 80.35 -14.337 -14.334 28.671 -13.402 -13.4 26.802 1 C 13 0.8728 -0.2223 0.4345 -0.488 -0.3831 0.7843 0.0079 0.8966 0.4429 -0.0794 0.0331 0.0464 -10.656 4.436 6.22 -3.802 1.583 2.22 -3.554 1.48 2.075 2 C 13 0.5625 0.7368 -0.3751 -0.3821 0.6341 0.6723 0.7332 -0.2348 0.6382 -0.0605 -0.0534 0.1138 -8.114 -7.16 15.274 -2.895 -2.555 5.45 -2.707 -2.388 5.095 3 C 13 -0.5519 0.1298 0.8238 0.4299 0.8907 0.1477 0.7146 -0.4357 0.5474 -0.0607 -0.0538 0.1145 -8.151 -7.217 15.368 -2.908 -2.575 5.484 -2.719 -2.407 5.126 4 C 13 0.8288 -0.241 0.505 -0.5551 -0.2408 0.7961 0.0702 0.9402 0.3334 -0.0506 0.0211 0.0294 -6.784 2.838 3.946 -2.421 1.013 1.408 -2.263 0.947 1.316 5 C 13 0.8882 -0.4283 0.1666 0.1409 0.5988 0.7884 0.4374 0.6767 -0.5922 -0.0038 -0.0028 0.0066 -2.034 -1.505 3.539 -0.726 -0.537 1.263 -0.678 -0.502 1.18 6 H 1 0.8277 -0.3147 0.4646 -0.5578 -0.5522 0.6197 -0.0615 0.772 0.6326 -0.0495 0.0206 0.0289 -6.639 2.76 3.879 -2.369 0.985 1.384 -2.215 0.921 1.294 7 C 13 0.8425 0.2303 0.4869 -0.2655 0.9641 0.0033 -0.4687 -0.1321 0.8734 -0.0041 -0.0026 0.0066 -2.17 -1.368 3.538 -0.774 -0.488 1.262 -0.724 -0.456 1.18 8 H 1 -0.5179 -0.4255 0.7421 0.0013 0.8671 0.4981 0.8554 -0.2589 0.4486 -0.0694 -0.061 0.1304 -9.319 -8.18 17.499 -3.325 -2.919 6.244 -3.109 -2.728 5.837 9 C 13 0.9156 -0.234 0.327 -0.3728 -0.1893 0.9084 0.1507 0.9536 0.2605 -0.0024 -0.0013 0.0038 -1.296 -0.716 2.012 -0.462 -0.255 0.718 -0.432 -0.239 0.671 10 H 1 0.9247 -0.1439 0.3524 0.352 0.6757 -0.6477 -0.1449 0.723 0.6755 -0.0024 -0.0012 0.0037 -1.306 -0.662 1.968 -0.466 -0.236 0.702 -0.436 -0.221 0.656 11 H 1 0.7822 0.6231 -8.0E-4 -0.6229 0.782 0.0197 0.0129 -0.0149 0.9998 -0.0589 0.0254 0.0335 -7.897 3.405 4.492 -2.818 1.215 1.603 -2.634 1.136 1.498 12 C 13 -0.5441 0.6104 -0.5756 -0.5161 0.2973 0.8033 0.6615 0.7341 0.1533 -0.0541 -0.0472 0.1013 -7.255 -6.339 13.594 -2.589 -2.262 4.851 -2.42 -2.114 4.534 13 C 13 -0.5421 0.6128 0.5749 0.5118 -0.3019 0.8043 0.6665 0.7303 -0.1499 -0.0557 -0.0489 0.1046 -7.478 -6.561 14.038 -2.668 -2.341 5.009 -2.494 -2.188 4.683 14 C 13 0.8061 0.5914 -0.0196 -0.5813 0.7976 0.1611 0.1109 -0.1185 0.9867 -0.0461 0.0197 0.0264 -6.183 2.646 3.537 -2.206 0.944 1.262 -2.063 0.883 1.18 15 C 13 0.8755 0.4426 -0.1937 0.091 0.2426 0.9658 -0.4745 0.8633 -0.1721 -0.0038 -0.0028 0.0066 -2.044 -1.485 3.529 -0.729 -0.53 1.259 -0.682 -0.495 1.177 16 H 1 0.8157 0.5782 0.019 -0.5708 0.8097 -0.1365 -0.0943 0.1005 0.9905 -0.0459 0.0196 0.0262 -6.153 2.636 3.517 -2.196 0.941 1.255 -2.052 0.879 1.173 17 C 13 0.8709 0.4249 0.247 -0.1333 -0.2795 0.9509 -0.473 0.861 0.1868 -0.0039 -0.0029 0.0068 -2.056 -1.559 3.615 -0.734 -0.556 1.29 -0.686 -0.52 1.206 18 H 1 -0.5653 0.8249 -0.0022 0.0096 0.0093 0.9999 0.8249 0.5652 -0.0132 -0.0615 -0.0558 0.1173 -8.253 -7.489 15.742 -2.945 -2.672 5.617 -2.753 -2.498 5.251 19 C 13 0.792 0.6106 -0.0034 -0.5774 0.7507 0.321 0.1985 -0.2523 0.9471 -0.0021 -7.0E-4 0.0028 -1.111 -0.375 1.486 -0.396 -0.134 0.53 -0.371 -0.125 0.496 20 H 1 0.7808 0.6248 -0.0031 -0.594 0.7409 -0.3134 -0.1935 0.2465 0.9496 -0.0021 -6.0E-4 0.0027 -1.12 -0.342 1.461 -0.4 -0.122 0.521 -0.374 -0.114 0.487 21 H 1 0.8731 -0.221 -0.4345 0.4874 0.3821 0.7851 0.0075 0.8973 -0.4413 -0.0794 0.033 0.0463 -10.651 4.432 6.219 -3.801 1.582 2.219 -3.553 1.478 2.074 22 C 13 0.551 -0.131 0.8242 0.4296 0.8912 -0.1456 0.7154 -0.4343 -0.5473 -0.0607 -0.0538 0.1145 -8.149 -7.214 15.363 -2.908 -2.574 5.482 -2.718 -2.406 5.125 23 C 13 0.5622 0.7362 0.3767 0.3821 -0.6352 0.6712 0.7335 -0.2334 -0.6384 -0.0605 -0.0533 0.1138 -8.113 -7.159 15.271 -2.895 -2.554 5.449 -2.706 -2.388 5.094 24 C 13 0.8282 -0.3131 -0.4649 0.557 0.5516 0.6208 -0.0621 0.7731 -0.6312 -0.0495 0.0206 0.0289 -6.648 2.765 3.883 -2.372 0.987 1.385 -2.218 0.922 1.295 25 C 13 0.841 0.2375 -0.486 -0.2716 0.9624 3.0E-4 0.4678 0.1318 0.8739 -0.0041 -0.0025 0.0066 -2.184 -1.36 3.544 -0.779 -0.485 1.265 -0.728 -0.454 1.182 26 H 1 0.8291 -0.2394 -0.5053 0.5548 0.2397 0.7967 0.0696 0.9409 -0.3315 -0.0505 0.0211 0.0294 -6.774 2.833 3.941 -2.417 1.011 1.406 -2.259 0.945 1.315 27 C 13 0.8885 -0.4269 -0.1683 -0.1392 -0.6004 0.7875 0.4372 0.6763 0.5929 -0.0038 -0.0028 0.0066 -2.033 -1.504 3.537 -0.725 -0.537 1.262 -0.678 -0.502 1.18 28 H 1 0.5174 0.424 0.7433 0.001 0.8683 -0.496 0.8558 -0.2574 -0.4488 -0.0694 -0.061 0.1304 -9.319 -8.18 17.498 -3.325 -2.919 6.244 -3.108 -2.728 5.837 29 C 13 0.9158 -0.2326 -0.3274 0.3727 0.1885 0.9086 0.1496 0.9541 -0.2593 -0.0024 -0.0013 0.0038 -1.296 -0.715 2.011 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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:-.0033,-.0021,.4763;-.0065,-1.2649,-.2499;.6482,-1.3996,-1.5018;-.6575,-2.41,.2781;.6552,-2.6027,-2.1881;1.1808,-.552,-1.9184;-.6652,-3.6153,-.4042;-1.184,-2.3333,1.2227;-.0057,-3.7034,-1.634;1.1711,-2.7059,-3.1344;-1.1799,-4.4814,-.0078;-.0025,-.0027,1.9394;-.7095,.9771,2.6754;.702,-.9834,2.6744;-.7114,.9687,4.0639;-1.2836,1.7299,2.1443;.7023,-.9767,4.0642;1.2708,-1.7402,2.1435;-.0021,-.0031,4.7883;-1.2807,1.7242,4.6002;1.2649,-1.7373,4.5999;-.0003,1.2618,-.2479;.6497,2.4064,.2823;-.6547,1.3984,-1.4998;.6568,3.613,-.3978;1.1759,2.3284,1.2269;-.6623,2.6028,-2.1839;-1.1866,.5513,-1.9182;-.0024,3.7029,-1.6276;-1.178,2.7074,-3.1302;1.1707,4.4788,.0005;.0205,.0196,6.296;.7621,.7415,6.6634;-.9504,.3185,6.7058;.2824,-.9593,6.7097;-.0025,4.9726,-2.3457;-.5764,5.0231,-3.4386;.5716,5.9353,-1.8259;-.0063,-4.9717,-2.3546;-.5807,-5.9351,-1.8364;.5674,-5.0204,-3.4477; Gaussian 09 GINC-KIMIK2211 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:-.0033,-.0021,.4763;-.0065,-1.2649,-.2499;.6482,-1.3996,-1.5018;-.6575,-2.41,.2781;.6552,-2.6027,-2.1881;1.1808,-.552,-1.9184;-.6652,-3.6153,-.4042;-1.184,-2.3333,1.2227;-.0057,-3.7034,-1.634;1.1711,-2.7059,-3.1344;-1.1799,-4.4814,-.0078;-.0025,-.0027,1.9394;-.7095,.9771,2.6754;.7019,-.9834,2.6744;-.7114,.9687,4.0639;-1.2836,1.7299,2.1443;.7023,-.9767,4.0642;1.2708,-1.7402,2.1435;-.0021,-.0031,4.7883;-1.2807,1.7242,4.6002;1.2649,-1.7373,4.5999;-.0003,1.2618,-.2479;.6497,2.4064,.2823;-.6547,1.3984,-1.4998;.6568,3.613,-.3978;1.1759,2.3284,1.2269;-.6623,2.6028,-2.1839;-1.1866,.5513,-1.9182;-.0024,3.7029,-1.6276;-1.178,2.7074,-3.1302;1.1707,4.4788,.0005;.0205,.0196,6.296;.7621,.7415,6.6634;-.9504,.3185,6.7058;.2824,-.9593,6.7097;-.0025,4.9726,-2.3457;-.5764,5.0231,-3.4386;.5716,5.9353,-1.8259;-.0063,-4.9717,-2.3546;-.5807,-5.9351,-1.8364;.5674,-5.0204,-3.4477; 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-116148.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 1.4567 1.4631 1.4567 1.4192 1.4191 1.3851 1.0843 1.3851 1.0841 1.3983 1.0827 1.3983 1.0827 1.4587 1.4147 1.4136 1.3886 1.0855 1.3898 1.0854 1.4044 1.0873 1.403 1.0872 1.508 1.4191 1.4192 1.3851 1.0841 1.3851 1.0843 1.3983 1.0827 1.3983 1.0827 1.4587 1.0982 1.0954 1.0945 1.2355 1.2355 1.2355 1.2355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 41 119.8788 120.2864 119.8347 121.3994 121.0004 117.598 121.4588 119.4305 119.0846 121.4269 119.3333 119.2175 119.0123 121.218 119.7657 119.0465 121.2225 119.7275 121.4544 119.2699 119.2757 121.3132 121.3642 117.3225 121.115 119.3438 119.5164 121.1133 119.382 119.4891 121.2828 119.3205 119.3943 121.2868 119.3099 119.4021 117.8759 120.8528 121.2609 120.9952 121.4084 117.5941 121.4301 119.3347 119.213 121.4596 119.4312 119.083 119.0467 121.2227 119.7272 119.0143 121.2169 119.7647 121.4522 119.2757 119.272 110.7582 111.3982 111.59 107.1029 107.449 108.346 118.1062 118.1019 123.7919 118.1014 118.1059 123.7927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -147.2295 32.2269 32.7512 -147.7924 -144.0453 35.8133 35.9739 -144.1674 -147.8608 32.7025 32.1198 -147.3169 179.4592 1.3332 -0.015 -178.141 -179.9459 1.7855 -0.4694 -178.738 0.3794 -178.8826 178.5118 -0.7502 0.5709 -178.7515 178.8415 -0.4809 -0.2801 179.7574 178.9928 -0.9697 -0.1903 179.7721 179.1424 -0.8951 178.9964 -1.0108 -0.9669 179.0259 179.6781 1.4986 -0.186 -178.3656 179.8128 1.255 -0.3231 -178.8809 0.6312 -178.8097 178.8077 -0.6332 0.4014 -179.1897 178.9577 -0.6334 -0.5479 178.2915 178.8926 -2.2681 0.0356 -178.7988 179.6263 0.7919 -81.189 37.9097 159.1504 97.6108 -143.2905 -22.0498 -179.9214 1.8055 -0.4638 -178.737 179.4388 1.3171 -0.0164 -178.138 0.5653 -178.7569 178.8405 -0.4817 0.3768 -178.8814 178.5049 -0.7534 -0.1888 179.7704 179.1437 -0.8971 -0.2775 179.7633 178.9917 -0.9675 179.0649 -0.9282 -0.975 179.0319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00354 0.00356 0.00739 0.00786 0.01411 0.01520 0.01550 0.01664 0.01746 0.01747 0.01762 0.01797 0.01806 0.01848 0.02001 0.02028 0.02096 0.02226 0.02252 0.02297 0.02342 0.02371 0.02375 0.02472 0.02614 0.02643 0.02664 0.02668 0.02687 0.02690 0.02770 0.02821 0.04569 0.05836 0.06084 0.11202 0.11203 0.11373 0.11374 0.11811 0.11870 0.11964 0.12222 0.12310 0.12346 0.12410 0.12621 0.13111 0.13144 0.13305 0.14800 0.15032 0.16794 0.17513 0.17604 0.17681 0.18059 0.18989 0.19133 0.19194 0.19269 0.19516 0.20071 0.20360 0.20487 0.22822 0.22826 0.24604 0.24820 0.26369 0.26741 0.29266 0.30124 0.30287 0.31787 0.33321 0.34062 0.34510 0.34767 0.35279 0.35801 0.35831 0.35929 0.36046 0.36061 0.36495 0.36707 0.36787 0.36885 0.36885 0.37287 0.37755 0.38536 0.39143 0.39422 0.41124 0.41183 0.41936 0.42411 0.42547 0.44867 0.45064 0.46229 0.46237 0.46317 0.46833 0.46974 0.48169 0.49057 0.51083 0.52091 0.52105 0.58693 0.58700 0.74526 0.74918 Angle between quadratic step and forces= 73.61 degrees. 1 2 0.00016910 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 2.75285 2.76479 2.75281 2.68182 2.68166 2.61742 2.04903 2.61740 2.04859 2.64238 2.04606 2.64234 2.04610 2.75659 2.67348 2.67136 2.62401 2.05124 2.62638 2.05120 2.65393 2.05475 2.65136 2.05447 2.84978 2.68170 2.68185 2.61737 2.04859 2.61741 2.04902 2.64233 2.04610 2.64240 2.04606 2.75654 2.07531 2.06999 2.06828 2.33471 2.33482 2.33480 2.33471 2.09228 2.09939 2.09151 2.11882 2.11186 2.05247 2.11986 2.08446 2.07842 2.11930 2.08276 2.08074 2.07716 2.11565 2.09030 2.07775 2.11573 2.08964 2.11978 2.08165 2.08175 2.11731 2.11820 2.04766 2.11386 2.08294 2.08595 2.11383 2.08361 2.08548 2.11678 2.08254 2.08382 2.11685 2.08235 2.08396 2.05732 2.10928 2.11640 2.11177 2.11898 2.05240 2.11936 2.08278 2.08066 2.11987 2.08447 2.07839 2.07776 2.11574 2.08963 2.07719 2.11563 2.09029 2.11974 2.08175 2.08169 1.93310 1.94427 1.94761 1.86930 1.87534 1.89099 2.06134 2.06127 2.16058 2.06126 2.06134 2.16059 -2.56964 0.56247 0.57162 -2.57946 -2.51407 0.62506 0.62786 -2.51620 -2.58066 0.57077 0.56060 -2.57116 3.13215 0.02327 -0.00026 -3.10915 -3.14065 0.03116 -0.00819 -3.11957 0.00662 -3.12209 3.11562 -0.01309 0.00996 -3.11980 3.12137 -0.00839 -0.00489 3.13736 3.12401 -0.01692 -0.00332 3.13762 3.12663 -0.01562 3.12408 -0.01764 -0.01688 3.12459 3.13598 0.02615 -0.00325 -3.11307 3.13833 0.02190 -0.00564 -3.12206 0.01102 -3.12082 3.12078 -0.01105 0.00701 -3.12745 3.12340 -0.01106 -0.00956 3.11177 3.12226 -0.03959 0.00062 -3.12063 3.13507 0.01382 -1.41702 0.66165 2.77770 1.70363 -2.50089 -0.38484 -3.14022 0.03151 -0.00810 -3.11955 3.13180 0.02299 -0.00029 -3.10910 0.00987 -3.11990 3.12136 -0.00841 0.00658 -3.12207 3.11550 -0.01315 -0.00330 3.13759 3.12665 -0.01566 -0.00484 3.13746 3.12399 -0.01689 3.12527 -0.01620 -0.01702 3.12470 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00007 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00015 0.00011 0.00016 0.00012 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00051 0.00052 0.00051 0.00052 -0.00004 -0.00003 -0.00004 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00002 0.00002 0.00001 0.00006 0.00017 0.00009 0.00019 -0.00007 -0.00018 -0.00006 -0.00017 0.00008 0.00018 0.00007 0.00019 0.00029 0.00018 -0.00003 -0.00004 0.00000 -0.00001 0.00004 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00020 -0.00022 -0.00019 -0.00022 -0.00001 -0.00003 0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00007 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00015 0.00011 0.00016 0.00012 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00051 0.00052 0.00051 0.00052 -0.00004 -0.00003 -0.00004 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00002 0.00002 0.00001 0.00006 0.00017 0.00009 0.00019 -0.00007 -0.00018 -0.00006 -0.00017 0.00008 0.00018 0.00007 0.00019 0.00029 0.00018 -0.00003 -0.00004 0.00000 -0.00001 0.00004 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00020 -0.00022 -0.00019 -0.00022 2.75284 2.76476 2.75288 2.68182 2.68166 2.61742 2.04903 2.61739 2.04860 2.64239 2.04606 2.64235 2.04610 2.75659 2.67348 2.67137 2.62402 2.05124 2.62637 2.05120 2.65392 2.05475 2.65136 2.05447 2.84979 2.68168 2.68182 2.61737 2.04859 2.61743 2.04903 2.64233 2.04610 2.64240 2.04606 2.75658 2.07529 2.06999 2.06829 2.33469 2.33479 2.33478 2.33470 2.09232 2.09938 2.09149 2.11882 2.11185 2.05247 2.11985 2.08445 2.07842 2.11930 2.08275 2.08075 2.07716 2.11564 2.09031 2.07776 2.11574 2.08963 2.11977 2.08166 2.08176 2.11732 2.11820 2.04766 2.11386 2.08293 2.08596 2.11383 2.08361 2.08547 2.11679 2.08253 2.08382 2.11686 2.08234 2.08397 2.05732 2.10933 2.11635 2.11175 2.11896 2.05244 2.11934 2.08277 2.08068 2.11986 2.08446 2.07841 2.07775 2.11575 2.08963 2.07718 2.11563 2.09030 2.11975 2.08175 2.08169 1.93316 1.94426 1.94756 1.86935 1.87534 1.89094 2.06135 2.06124 2.16060 2.06124 2.06135 2.16060 -2.56969 0.56241 0.57158 -2.57951 -2.51410 0.62502 0.62782 -2.51624 -2.58051 0.57088 0.56075 -2.57104 3.13215 0.02327 -0.00026 -3.10914 -3.14066 0.03116 -0.00821 -3.11958 0.00664 -3.12207 3.11562 -0.01308 0.00999 -3.11978 3.12139 -0.00839 -0.00489 3.13736 3.12400 -0.01693 -0.00334 3.13760 3.12662 -0.01563 3.12458 -0.01712 -0.01637 3.12511 3.13594 0.02613 -0.00329 -3.11310 3.13835 0.02194 -0.00561 -3.12203 0.01101 -3.12085 3.12076 -0.01109 0.00703 -3.12743 3.12342 -0.01104 -0.00950 3.11194 3.12235 -0.03940 0.00055 -3.12081 3.13501 0.01365 -1.41694 0.66183 2.77777 1.70382 -2.50060 -0.38466 -3.14025 0.03147 -0.00809 -3.11956 3.13184 0.02301 -0.00028 -3.10911 0.00985 -3.11990 3.12135 -0.00840 0.00657 -3.12208 3.11551 -0.01313 -0.00328 3.13761 3.12665 -0.01564 -0.00485 3.13745 3.12399 -0.01690 3.12507 -0.01643 -0.01721 3.12448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000828 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.254867e-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 1.4567 1.4631 1.4567 1.4192 1.4191 1.3851 1.0843 1.3851 1.0841 1.3983 1.0827 1.3983 1.0827 1.4587 1.4147 1.4136 1.3886 1.0855 1.3898 1.0854 1.4044 1.0873 1.403 1.0872 1.508 1.4191 1.4192 1.3851 1.0841 1.3851 1.0843 1.3983 1.0827 1.3983 1.0827 1.4587 1.0982 1.0954 1.0945 1.2355 1.2355 1.2355 1.2355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 119.8788 120.2864 119.8347 121.3994 121.0004 117.598 121.4588 119.4305 119.0846 121.4269 119.3333 119.2175 119.0123 121.218 119.7657 119.0465 121.2225 119.7275 121.4544 119.2699 119.2757 121.3132 121.3642 117.3225 121.115 119.3438 119.5164 121.1133 119.382 119.4891 121.2828 119.3205 119.3943 121.2868 119.3099 119.4021 117.8759 120.8528 121.2609 120.9952 121.4084 117.5941 121.4301 119.3347 119.213 121.4596 119.4312 119.083 119.0467 121.2227 119.7272 119.0143 121.2169 119.7647 121.4522 119.2757 119.272 110.7582 111.3982 111.59 107.1029 107.449 108.346 118.1062 118.1019 123.7919 118.1014 118.1059 123.7927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -147.2295 32.2269 32.7512 -147.7924 -144.0453 35.8133 35.9739 -144.1674 -147.8608 32.7025 32.1198 -147.3169 179.4592 1.3332 -0.015 -178.141 -179.9459 1.7855 -0.4694 -178.738 0.3794 -178.8826 178.5118 -0.7502 0.5709 -178.7515 178.8415 -0.4809 -0.2801 179.7574 178.9928 -0.9697 -0.1903 179.7721 179.1424 -0.8951 178.9964 -1.0108 -0.9669 179.0259 179.6781 1.4986 -0.186 -178.3656 179.8128 1.255 -0.3231 -178.8809 0.6312 -178.8097 178.8077 -0.6332 0.4014 -179.1897 178.9577 -0.6334 -0.5479 178.2915 178.8926 -2.2681 0.0356 -178.7988 179.6263 0.7919 -81.189 37.9097 159.1504 97.6108 -143.2905 -22.0498 -179.9214 1.8055 -0.4638 -178.737 179.4388 1.3171 -0.0164 -178.138 0.5653 -178.7569 178.8405 -0.4817 0.3768 -178.8814 178.5049 -0.7534 -0.1888 179.7704 179.1437 -0.8971 -0.2775 179.7633 178.9917 -0.9675 179.0649 -0.9282 -0.975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0418211552 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion PMMA 3.900000 2.222000 0.000000 1.456747 0.000000 2.508051 1.419159 0.000000 2.503061 1.419074 2.427698 0.000000 3.780971 2.446252 1.385080 2.800456 0.000000 2.727477 2.168397 1.084299 3.414121 2.134067 0.000000 3.777390 2.445784 2.799754 1.385067 2.439434 3.883803 0.000000 2.717660 2.167081 3.413375 1.084069 3.884378 4.316422 2.135290 0.000000 4.260651 2.803922 2.398389 2.398782 1.398285 3.379290 1.398264 3.380288 0.000000 4.661225 3.432735 2.155293 3.882870 1.082730 2.473456 3.413589 4.966811 2.151913 0.000000 4.656539 3.432404 3.882197 2.155344 3.413358 4.966259 1.082747 2.475580 2.151502 4.295973 0.000000 1.463064 2.527088 3.770466 2.997341 4.922257 4.072414 4.356918 2.709507 5.144375 5.867540 5.023652 0.000000 2.508691 3.752063 4.994077 4.149910 6.191173 5.197553 5.529536 3.646094 6.401033 7.131255 6.100479 1.414743 0.000000 2.508349 3.022009 4.197193 3.102488 5.125204 4.637807 4.274791 2.736135 5.144066 6.076918 4.792868 1.413625 2.415729 0.000000 3.783519 4.908676 6.199577 5.074546 7.328738 6.456138 6.401553 4.381719 7.402268 8.298362 6.819277 2.441296 1.388568 2.781959 0.000000 2.724191 4.041277 5.178764 4.584000 6.426504 5.271256 5.953840 4.167570 6.740135 7.318931 6.574384 2.164449 1.085470 3.403690 2.142785 0.000000 3.784256 4.381404 5.582268 4.270556 6.460390 6.016728 5.366454 3.670490 6.356528 7.418173 5.692664 2.441388 2.781971 1.389822 2.404874 3.867194 0.000000 2.724722 2.754280 3.713768 2.765309 4.459333 4.233155 3.708800 2.688080 4.444478 5.366471 4.260093 2.163835 3.404176 1.085446 3.867255 4.308894 2.143599 0.000000 4.312015 5.193828 6.475999 5.154108 7.473965 6.832349 6.360075 4.420493 7.412082 8.452873 6.666750 2.848951 2.434273 2.434224 1.404398 3.411160 1.403037 3.410693 0.000000 4.649509 5.837904 7.121256 6.013291 8.279476 7.330198 7.343888 5.280142 8.363570 9.244474 7.729995 3.419867 2.142222 3.869159 1.087328 2.455833 3.393274 4.954513 2.157223 0.000000 4.650077 5.035896 6.142067 4.777690 6.870032 6.625757 5.682776 4.214044 6.658980 7.795281 5.893933 3.419599 3.869092 2.143109 3.393465 4.954360 1.087179 2.456376 2.155961 4.296693 0.000000 1.456727 2.526776 3.012670 3.767093 4.373642 2.734174 4.924718 4.060631 5.155085 5.044525 5.868080 2.526507 3.021559 3.751555 4.379913 2.754761 4.909091 4.043194 5.192666 5.035567 5.839262 0.000000 2.502999 3.767331 4.203475 4.990676 5.585201 3.725295 6.201730 5.168342 6.436763 6.171072 7.132634 2.995811 3.101191 4.149158 4.268507 2.768129 5.074535 4.587446 5.151158 4.778652 6.015815 1.419097 0.000000 2.508153 3.012614 3.086518 4.202982 4.265998 2.710791 5.132022 4.649497 5.144691 4.780292 6.088913 3.770458 4.196762 4.993736 5.580594 3.712838 6.200063 5.180037 6.475391 6.140651 7.122078 1.419173 2.427679 0.000000 3.777356 4.925020 5.132766 6.201645 6.468396 4.464786 7.348161 6.432140 7.449599 6.905248 8.309340 4.355426 4.273067 5.528730 5.363834 3.711254 6.401296 5.957541 6.356526 5.683351 7.346546 2.445830 1.385052 2.799759 0.000000 2.717594 4.060968 4.650041 5.168613 6.020762 4.265012 6.432599 5.225040 6.779689 6.660778 7.310876 2.707460 2.734830 3.645283 3.668728 2.692440 4.381621 4.171731 4.416700 4.216491 5.283456 2.167115 1.084066 3.413376 2.135227 0.000000 3.781035 4.373712 4.266354 5.584721 5.369627 3.663337 6.467700 6.020085 6.364046 5.696238 7.428945 4.921874 5.124224 6.190679 6.458150 4.458867 7.328938 6.428472 7.472484 6.868597 8.280696 2.446269 2.800410 1.385076 2.439417 3.884330 0.000000 2.727664 2.733930 2.710329 3.724604 3.662357 2.611859 4.463628 4.264465 4.424652 4.200884 5.383102 4.073051 4.637871 5.197459 6.015464 4.231146 6.456899 5.271400 6.832842 6.623703 7.330282 2.168414 3.414118 1.084297 3.883803 4.316455 2.134045 0.000000 4.260695 5.155338 5.145393 6.436498 6.364554 4.425942 7.449284 6.779086 7.406307 6.687368 8.425789 5.143408 5.142573 6.400374 6.353903 4.445440 7.402180 6.743190 7.409355 6.658415 8.365625 2.803989 2.398770 2.398420 1.398263 3.380245 1.398296 3.379301 0.000000 4.661305 5.044532 4.780560 6.170455 5.696048 4.201834 6.904299 6.659996 6.686585 5.901001 7.837613 5.867391 6.076018 7.130824 7.415913 5.365377 8.298600 7.320500 8.451739 7.793298 9.245356 3.432743 3.882824 2.155278 3.413571 4.966762 1.082729 2.473408 2.151912 0.000000 4.656475 5.868447 6.089798 7.132643 7.429882 5.384366 8.309522 7.310442 8.426353 7.838860 9.263416 5.021841 4.790849 6.099566 5.689832 4.263339 6.818761 6.578661 6.662246 5.895236 7.733209 3.432444 2.155333 3.882203 1.082748 2.475493 3.413348 4.966261 2.151499 4.295965 0.000000 5.819804 6.670808 7.950719 6.525167 8.902764 8.315665 7.653505 5.720646 8.760541 9.883575 7.838246 4.356769 3.815582 3.819258 2.533528 4.675689 2.537451 4.680113 1.508039 2.733952 2.740804 6.660842 6.500560 7.945563 7.623911 5.688727 8.890883 8.319435 8.737922 9.874900 7.800047 0.000000 6.278433 7.239467 8.442000 7.260773 9.462734 8.688852 8.424371 6.545452 9.444228 10.394630 8.692215 4.843010 4.257399 4.346383 2.996689 5.058029 3.116360 5.181381 2.157359 3.065216 3.264183 6.972689 6.595649 8.311243 7.623428 5.678468 9.152474 8.802117 8.837163 10.175595 7.650392 1.098207 0.000000 6.309223 7.195794 8.536481 6.988930 9.498000 8.926191 8.130697 6.095158 9.307008 10.510796 8.256119 4.870360 4.090955 4.547247 2.731188 4.786426 3.374473 5.475967 2.163202 2.553186 3.683541 7.081436 6.941241 8.281642 7.993585 6.211235 9.182995 8.630348 9.044269 10.124474 8.171180 1.095391 1.764510 0.000000 6.312871 6.972233 8.231356 6.659777 9.055891 8.684277 7.652437 5.843385 8.788063 10.037208 7.724484 4.873584 4.583518 4.057093 3.421218 5.525021 2.678636 4.736683 2.164889 3.754203 2.453894 7.308975 7.264517 8.592559 8.459376 6.455061 9.626816 8.881402 9.556519 10.601847 8.681825 1.094486 1.767710 1.775526 0.000000 5.719392 6.580212 6.460714 7.862328 7.605436 5.666036 8.829503 8.216176 8.705124 7.807624 9.809744 6.566231 6.455693 7.821234 7.590619 5.684844 8.773734 8.175392 8.697828 7.773782 9.740152 4.262687 3.730605 3.730363 2.465312 4.598276 2.465294 4.597081 1.458698 2.669900 2.669288 9.960564 9.982568 10.222030 10.829056 0.000000 6.395936 7.073347 6.819282 8.310943 7.825216 6.039930 9.156263 8.730045 8.929397 7.929973 10.122817 7.383146 7.332779 8.664955 8.529064 6.520380 9.691528 8.961916 9.657923 8.717883 10.663562 4.965853 4.711286 4.111387 3.571578 5.665643 2.727614 4.762514 2.313491 2.412403 3.895704 10.961534 11.053300 11.188534 11.811626 1.235474 0.000000 6.393973 7.393295 7.342460 8.693731 8.546072 6.516487 9.734668 8.985824 9.657836 8.760252 10.718261 7.054496 6.818115 8.254546 7.810428 6.073713 9.082183 8.669420 8.907357 7.903069 10.031926 4.965683 4.111389 4.710944 2.727608 4.763842 3.571593 5.664572 2.313488 3.896340 2.411655 10.063029 9.953898 10.327385 10.976070 1.235532 2.179659 0.000000 5.719374 4.262645 3.730349 3.730642 2.465280 4.597089 2.465335 4.598359 1.458724 2.669878 2.669308 6.567315 7.821973 6.457457 8.774021 8.172087 7.593583 5.683892 8.701063 9.737942 7.774485 6.579934 7.862633 6.459878 8.829847 8.216894 7.604765 5.664549 8.705055 7.806583 9.810401 9.987336 10.703028 10.534114 9.916812 9.944328 10.069610 10.935091 0.000000 6.393980 4.965632 4.710917 4.111417 3.571565 5.664559 2.727623 4.763940 2.313494 3.896297 2.411686 7.055843 8.255383 6.819960 9.082638 8.665594 7.813356 6.071659 8.911287 10.029176 7.902808 7.393006 8.693940 7.341657 9.734858 8.986445 8.545351 6.515154 9.657632 8.759179 10.718723 10.097352 10.891579 10.593068 9.926676 10.934903 11.074753 11.926199 1.235520 0.000000 6.395870 4.965800 4.111362 4.711314 2.727588 4.762520 3.571590 5.665704 2.313509 2.412375 3.895711 7.383985 8.665600 7.334543 9.691742 8.958978 8.532176 6.520466 9.660752 10.661752 8.719505 7.073035 8.311330 6.818316 9.156745 8.730883 7.824469 6.038183 8.929393 7.928780 10.123691 10.983673 11.639225 11.571545 10.942842 10.069727 10.108453 11.075089 1.235473 2.179655 0.000000 0.1966695 0.1299971 0.0809116 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= 3.98D-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 -1181.40937234359 -1181.40937234 1 0.7757 1.170459879512e+03 -6.919258089725e+03 2.481377793244e+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. 0.7757 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= 3.9000, EpsInf= 2.2220) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 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= 2.20D+03 3.75D+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= 3.71D+02 4.78D+00. 123 vectors produced by pass 2 Test12= 5.96D-14 1.00D-09 XBig12= 4.26D+00 4.88D-01. 123 vectors produced by pass 3 Test12= 5.96D-14 1.00D-09 XBig12= 1.22D-01 6.80D-02. 123 vectors produced by pass 4 Test12= 5.96D-14 1.00D-09 XBig12= 1.01D-03 4.02D-03. 123 vectors produced by pass 5 Test12= 5.96D-14 1.00D-09 XBig12= 3.25D-06 1.45D-04. 100 vectors produced by pass 6 Test12= 5.96D-14 1.00D-09 XBig12= 1.20D-08 9.92D-06. 21 vectors produced by pass 7 Test12= 5.96D-14 1.00D-09 XBig12= 5.92D-11 4.50D-07. 3 vectors produced by pass 8 Test12= 5.96D-14 1.00D-09 XBig12= 2.39D-13 3.92D-08. 2 vectors produced by pass 9 Test12= 5.96D-14 1.00D-09 XBig12= 1.75D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 864 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 395.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.738 5.243 576.967 0.809 1.276 456.782 234.389 16.731 698.453 0.782 1.254 571.840 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 0.06528 -0.02433 0.01728 0.01698 -0.00892 -0.00176 -0.00886 -0.00178 0.01439 0.00089 0.00093 -0.02234 0.01690 0.01728 -0.00776 -0.00156 -0.00786 -0.00160 0.01294 0.00085 0.00085 -0.02433 0.01700 0.01727 -0.00887 -0.00178 -0.00892 -0.00176 0.01439 0.00089 0.00093 -0.00325 0.00355 0.00126 0.00061 -0.00467 0.00346 0.00343 -0.00467 0.00343 0.00346 73.38636 -27.34924 19.43059 19.08958 -10.02981 -7.87839 -9.96404 -7.93590 16.18077 3.97046 4.17165 -25.11787 19.00421 19.42139 -8.72585 -6.96905 -8.84005 -7.14607 14.54294 3.79480 3.81777 -27.35007 19.11115 19.41449 -9.96823 -7.94529 -10.02235 -7.87657 16.17881 3.96591 4.17303 -3.64993 15.87542 5.64919 2.71499 -1.50792 -2.09843 -2.08023 -1.50785 -2.07844 -2.09985 26.18608 -9.75889 6.93332 6.81164 -3.57888 -2.81120 -3.55542 -2.83173 5.77370 1.41676 1.48855 -8.96268 6.78117 6.93003 -3.11360 -2.48673 -3.15435 -2.54990 5.18928 1.35408 1.36227 -9.75918 6.81933 6.92757 -3.55691 -2.83508 -3.57622 -2.81056 5.77300 1.41513 1.48904 -1.30239 5.66475 2.01577 0.96878 -0.53806 -0.74877 -0.74228 -0.53804 -0.74164 -0.74928 24.47906 -9.12272 6.48135 6.36760 -3.34558 -2.62795 -3.32365 -2.64713 5.39732 1.32440 1.39151 -8.37842 6.33912 6.47828 -2.91063 -2.32462 -2.94872 -2.38367 4.85100 1.26581 1.27347 -9.12300 6.37479 6.47598 -3.32504 -2.65026 -3.34310 -2.62734 5.39667 1.32288 1.39197 -1.21749 5.29547 1.88437 0.90562 -0.50299 -0.69996 -0.69389 -0.50297 -0.69329 -0.70044 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 0.598773 -0.052613 0.034254 0.030035 -0.028062 -0.001794 -0.027384 -0.001611 0.076792 -0.002137 -0.002170 -0.026152 0.015736 0.017287 -0.022958 -0.001470 -0.023875 -0.001459 0.060164 -0.001431 -0.001403 -0.052663 0.030241 0.034328 -0.027475 -0.001629 -0.028054 -0.001795 0.076903 -0.002139 -0.002168 -0.000322 -0.000923 -0.000728 -0.001012 0.003756 0.055551 0.054823 0.003758 0.054756 0.055552 -0.299376 0.038185 -0.047998 -0.021954 0.024283 0.001327 0.018598 -0.002483 -0.049668 0.003248 0.001311 -0.007318 0.030275 0.030413 -0.003205 0.004015 -0.002187 0.004099 -0.004385 -0.000996 -0.001004 0.038259 -0.022145 -0.048096 0.018709 -0.002477 0.024318 0.001321 -0.049806 0.003251 0.001315 -0.000870 -0.000921 -0.001028 -0.000673 -0.003034 -0.038114 -0.044903 -0.003037 -0.044805 -0.037982 -0.299396 0.014428 0.013743 -0.008080 0.003779 0.000467 0.008786 0.004094 -0.027125 -0.001111 0.000859 0.033470 -0.046011 -0.047700 0.026162 -0.002545 0.026062 -0.002640 -0.055779 0.002426 0.002407 0.014404 -0.008097 0.013768 0.008766 0.004106 0.003737 0.000474 -0.027097 -0.001113 0.000853 0.001192 0.001844 0.001756 0.001685 -0.000722 -0.017437 -0.009920 -0.000721 -0.009952 -0.017569 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 0.001979 0.021918 -0.031727 -0.051896 0.014867 0.003175 0.017852 0.000278 -0.044249 0.000968 -0.000355 -0.041051 0.074402 0.076987 -0.031459 -0.004256 -0.030954 -0.004295 0.083366 -0.000842 -0.000873 0.021782 -0.051776 -0.031556 0.017789 0.000259 0.014748 0.003170 -0.044006 0.000961 -0.000363 0.001900 0.000650 -0.000281 -0.000220 -0.001888 -0.041561 -0.029897 -0.001885 -0.029976 -0.041781 0.000052 -0.042604 0.079728 0.068990 -0.029817 -0.002595 -0.027259 -0.004380 0.076694 -0.000125 -0.000876 0.000156 0.012922 -0.013207 0.001766 0.000945 -0.001628 -0.001057 -0.001887 0.000660 -0.000618 0.042598 -0.069040 -0.079773 0.027333 0.004389 0.029801 0.002597 -0.076760 0.000128 0.000880 0.000034 0.000836 -0.001072 0.000490 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