Gaussian 09 GINC-KIMIK2211 EGARCIAP Opt freq EM64L-G09RevD.01 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 45 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 298.2334999999999 0 1 AuxInfo=1/0/N:41,26,27,32,3,7,16,20,4,6,17,19,13,39,2,15,5,18,1,12,14,40,25,45/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,21.1,22.1/rA:45nCC3C3C3C3C3C3HHHHCC2N1C3C3C3C3C3C3HHHHNCCHHHHCHHHHHHC2N1CHHHO/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s1;s15;s16;s17;s18;s15s19;s20;s19;s17;s16;s5;s25;s25;s26;s26;s27;s27;;s32;s32;s27;s26;s1;s32;s12;s39;s12;s41;s41;s41;s18s32;/rC:-1.1044,-.3526,.7311;-.5474,1.0554,.4172;-.0764,1.846,1.468;.5143,3.0939,1.2589;.6872,3.6035,-.0391;.2527,2.7908,-1.1076;-.3392,1.5559,-.8825;-.5962,.9657,-1.7538;.4122,3.1136,-2.1312;.8236,3.6675,2.1245;-.1832,1.4931,2.4898;-2.4755,-.7873,-.0587;-2.1896,-1.4591,-1.3324;-1.991,-1.9535,-2.3633;.0306,-1.3573,.4578;1.3659,-.9513,.3083;2.3902,-1.8696,.1049;2.1365,-3.2553,.0507;.7995,-3.6657,.2129;-.2195,-2.7353,.4086;-1.2301,-3.1067,.5494;.5386,-4.7173,.2052;3.3989,-1.4976,-.0424;1.62,.1016,.3337;1.3102,4.8379,-.3005;.6079,5.7566,-1.2091;1.8969,5.5529,.8313;-.2662,6.2105,-.711;.2507,5.2264,-2.0931;1.1282,5.9825,1.4976;2.5144,4.8693,1.4211;2.839,-5.5674,-.3868;2.531,-6.0531,.5561;2.0126,-5.6525,-1.0982;2.5277,6.3502,.4595;1.2826,6.5429,-1.5229;-1.415,-.3882,1.7678;3.6941,-6.0931,-.7918;-3.2802,-1.7359,.7949;-3.9046,-2.451,1.4531;-3.4902,.3686,-.3543;-3.447,1.1055,.4344;-3.28,.8465,-1.2925;-4.4928,-.0398,-.3985;3.1856,-4.1604,-.1966; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-33890.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm) nosymm e 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 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=4,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=4/2 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 42 43 44 45 12 12 12 12 12 12 12 1 1 1 1 12 12 14 12 12 12 12 12 12 1 1 1 1 14 12 12 1 1 1 1 12 1 1 1 1 1 1 12 14 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 1 1 1 1 0 0 2 0 0 0 0 0 0 1 1 1 1 2 0 0 1 1 1 1 0 1 1 1 1 1 1 0 2 0 1 1 1 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R44 R45 R46 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 12 12 12 13 15 15 16 16 17 17 18 18 19 19 20 25 25 26 26 26 27 27 27 32 32 32 32 39 41 41 41 2 12 15 37 3 7 4 11 5 10 6 25 7 9 8 13 39 41 14 16 20 17 24 18 23 19 45 20 22 21 26 27 28 29 36 30 31 35 33 34 38 45 40 42 43 44 1.5464 1.641 1.5403 1.0829 1.3968 1.4083 1.3964 1.0863 1.4051 1.0835 1.411 1.4071 1.3878 1.0851 1.0833 1.4681 1.5086 1.5662 1.1605 1.4036 1.4013 1.3906 1.0835 1.4098 1.0852 1.4079 1.4075 1.3937 1.0836 1.0859 1.4707 1.4616 1.1037 1.0909 1.0825 1.1043 1.0939 1.0824 1.1044 1.0938 1.0825 1.4615 1.1552 1.0803 1.0737 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 12 12 15 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 1 13 13 39 1 1 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 5 5 26 25 25 25 28 28 29 25 25 25 30 30 31 33 33 33 34 34 38 12 12 12 42 42 43 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 32 32 32 32 32 32 41 41 41 41 41 41 45 12 15 37 15 37 37 3 7 7 4 11 11 5 10 10 6 25 25 7 9 9 6 8 8 13 39 41 39 41 41 16 20 20 17 24 24 18 23 23 19 45 45 20 22 22 19 21 21 26 27 27 28 29 36 29 36 36 30 31 35 31 35 35 34 38 45 38 45 45 42 43 44 43 44 44 32 116.3925 107.0045 109.1235 110.9455 102.2668 111.0883 118.9559 124.3484 116.3126 122.4004 119.3803 118.212 120.9622 118.3082 120.7235 116.9186 122.9689 120.0629 121.402 119.8477 118.714 121.9397 120.9029 117.0992 112.0901 109.8697 115.8858 107.8877 107.4668 103.0191 122.0911 121.0743 116.7707 121.6905 120.1136 118.1887 121.4756 118.5674 119.9334 116.9328 120.3122 122.7267 121.056 120.713 118.2231 122.0699 119.8614 118.0523 116.8272 117.5843 111.3752 110.8688 110.6933 109.584 107.8358 109.0069 108.7979 112.2152 109.7798 109.1662 108.1025 109.0473 108.4527 108.0865 109.0383 112.2355 108.403 109.7972 109.1997 109.8629 111.5058 109.2064 109.0582 108.8936 108.2619 117.7219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 A79 A80 12 12 12 12 13 39 13 39 14 40 14 40 6 19 6 19 -1 -1 -2 -2 179.1181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.6571 182.5392 179.6844 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 12 12 15 15 37 37 2 2 2 15 15 15 37 37 37 2 2 12 12 37 37 1 1 7 7 1 1 3 3 2 2 11 11 3 3 10 10 4 4 25 25 4 4 6 6 5 5 9 9 1 1 1 13 13 13 39 39 39 1 1 20 20 1 1 16 16 15 15 24 24 16 16 23 23 17 17 45 45 17 19 18 18 22 22 5 5 5 27 27 27 5 5 5 26 26 26 33 34 38 1 1 1 1 1 1 1 1 1 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 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 32 32 32 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 7 7 7 7 41 41 41 41 41 41 41 41 41 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 45 45 20 20 20 20 26 26 26 26 26 26 27 27 27 27 27 27 45 45 45 3 7 3 7 3 7 13 39 41 13 39 41 13 39 41 16 20 16 20 16 20 4 11 4 11 6 8 6 8 5 10 5 10 6 25 6 25 7 9 7 9 26 27 26 27 2 8 2 8 42 43 44 42 43 44 42 43 44 17 24 17 24 19 21 19 21 18 23 18 23 19 45 19 45 20 22 20 22 32 32 15 21 15 21 28 29 36 28 29 36 30 31 35 30 31 35 18 18 18 137.5769 -49.8026 -97.737 74.8835 22.546 -164.8335 90.2176 -149.839 -33.6315 -32.4337 87.5097 -156.2827 -150.9554 -31.012 85.1956 14.8697 -168.13 142.8063 -40.1934 -104.1498 72.8505 176.0832 -4.9167 2.8773 -178.1226 -175.3014 1.8434 -2.5038 174.6409 -1.3118 177.7983 179.677 -1.2128 -0.7406 -178.176 -179.8292 2.7353 1.0984 -176.6833 178.6125 0.8308 -131.1799 5.2911 51.4622 -172.0667 0.5648 -176.6833 178.3709 1.1229 -32.4691 88.5624 -151.8386 -158.6904 -37.6588 81.9402 87.5281 -151.4403 -31.8413 177.8766 -3.1147 0.7542 179.7629 -177.545 0.9573 -0.3913 178.111 -0.5503 177.6806 -179.5774 -1.3464 -0.0472 178.074 -178.2544 -0.1332 0.4071 -178.5493 -177.6649 3.3787 -173.4296 4.5793 -0.1874 -178.7156 178.7944 0.2661 73.6673 -45.9634 -165.9626 -65.3731 174.9962 54.9969 -71.9618 48.2731 167.0306 66.7389 -173.0262 -54.2688 -72.1561 48.0839 166.8114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 270 0.10000e-02 0.10000e-05 F 45 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= 402 RedAO= T EigKep= 3.92D-04 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Berny optimization. local minimum Step number 24 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00265 0.00316 0.00492 0.00581 0.00815 0.00904 0.00962 0.01379 0.01447 0.01506 0.01590 0.01905 0.01950 0.02000 0.02044 0.02054 0.02055 0.02074 0.02096 0.02106 0.02120 0.02127 0.02135 0.02143 0.02203 0.02222 0.02284 0.04323 0.04979 0.05236 0.05565 0.05605 0.05754 0.05997 0.06122 0.06279 0.06876 0.07127 0.07159 0.07443 0.07496 0.07570 0.09968 0.10462 0.13249 0.15422 0.15775 0.15871 0.15954 0.15967 0.15984 0.15999 0.15999 0.16003 0.16004 0.16007 0.16021 0.16051 0.16082 0.16103 0.16116 0.16156 0.16200 0.16320 0.16607 0.18058 0.19945 0.21561 0.22045 0.22077 0.22930 0.23013 0.23311 0.23938 0.24073 0.24523 0.24849 0.25379 0.26496 0.27072 0.27680 0.28447 0.30778 0.31798 0.32857 0.33178 0.33203 0.33292 0.34308 0.34377 0.34544 0.34677 0.35142 0.35233 0.35260 0.35387 0.35534 0.35573 0.35592 0.35637 0.35672 0.35704 0.35735 0.35949 0.36028 0.36130 0.36215 0.36572 0.36885 0.37108 0.38619 0.40605 0.41481 0.42144 0.42873 0.43673 0.44601 0.44713 0.44935 0.45130 0.45683 0.45976 0.46789 0.47085 0.47449 0.54617 1.27512 1.30824 -1.89675146e-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 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.87424 3.01992 2.88167 2.06987 2.64834 2.65149 2.62768 2.05591 2.67543 2.04683 2.67560 2.61437 2.62913 2.04653 2.05047 2.79128 2.79396 2.93482 2.19234 2.65496 2.64318 2.62401 2.04897 2.65321 2.05160 2.64571 2.57548 2.64018 2.04743 2.05413 2.75205 2.75182 2.08059 2.07161 2.06156 2.08069 2.07148 2.06151 2.07335 2.07326 2.06169 2.69581 2.19213 2.06563 2.06111 2.06423 1.97969 2.00343 1.85546 1.95423 1.78512 1.86510 2.06868 2.17628 2.03808 2.13423 2.08309 2.06587 2.11189 2.06665 2.10462 2.03726 2.12401 2.12191 2.11764 2.10340 2.06214 2.12697 2.10469 2.05134 1.95710 1.88515 1.94537 1.86100 1.91530 1.89682 2.14082 2.08654 2.05580 2.11384 2.09729 2.07198 2.10113 2.11126 2.07078 2.08322 2.02088 2.17907 2.08452 2.11680 2.08185 2.12781 2.08603 2.06934 2.08196 2.08207 2.06460 1.96385 1.93708 1.90514 1.88645 1.89111 1.87772 1.96443 1.93681 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0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00003 0.00003 -0.00010 0.00009 -0.00012 0.00007 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00009 -0.00013 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00019 -0.00020 -0.00020 0.00010 0.00010 0.00011 0.00029 0.00029 0.00030 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00001 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-0.00008 0.00000 -0.00001 -0.00003 -0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00009 -0.00012 0.00001 0.00003 0.00001 0.00003 -0.00011 -0.00012 -0.00011 0.00010 0.00010 0.00011 0.00016 0.00017 0.00016 -0.00005 -0.00005 -0.00006 0.00000 0.00000 0.00000 2.87425 3.01994 2.88166 2.06987 2.64834 2.65148 2.62768 2.05591 2.67543 2.04683 2.67561 2.61438 2.62912 2.04653 2.05047 2.79127 2.79394 2.93483 2.19234 2.65496 2.64318 2.62401 2.04897 2.65321 2.05160 2.64570 2.57547 2.64018 2.04743 2.05413 2.75205 2.75182 2.08059 2.07161 2.06156 2.08069 2.07148 2.06151 2.07335 2.07326 2.06169 2.69582 2.19214 2.06563 2.06111 2.06423 1.97968 2.00340 1.85544 1.95427 1.78512 1.86511 2.06867 2.17630 2.03807 2.13424 2.08309 2.06585 2.11189 2.06663 2.10464 2.03724 2.12403 2.12191 2.11766 2.10339 2.06213 2.12697 2.10470 2.05133 1.95710 1.88515 1.94536 1.86103 1.91530 1.89679 2.14081 2.08656 2.05579 2.11384 2.09728 2.07198 2.10113 2.11126 2.07079 2.08322 2.02088 2.17907 2.08453 2.11680 2.08185 2.12781 2.08604 2.06934 2.08195 2.08205 2.06456 1.96385 1.93707 1.90513 1.88646 1.89112 1.87772 1.96443 1.93680 1.90471 1.88646 1.89130 1.87762 1.90790 1.90933 1.94432 1.90973 1.94386 1.84756 1.90119 1.91003 1.93385 1.90125 1.90688 1.91032 2.06327 3.13649 3.15262 3.15640 3.10649 2.24951 -0.91152 -1.75632 1.36584 0.30154 -2.85949 1.31714 -2.92051 -0.83801 -0.98450 1.06103 -3.13965 -2.97550 -0.92997 1.15253 -0.79181 2.35714 1.49785 -1.63639 -2.84419 0.30476 3.10945 -0.03246 -0.01424 3.12704 -3.11559 0.04699 0.00688 -3.11373 0.00115 3.13495 -3.14013 -0.00632 0.01887 -3.11979 -3.11477 0.02976 -0.02613 3.11321 3.11254 -0.03131 -2.96292 -0.17611 0.18174 2.96855 0.01368 3.13489 -3.12572 -0.00450 -0.94469 1.13221 -3.04284 -3.12341 -1.04651 1.06162 1.13088 -3.07540 -0.96727 -3.12399 0.03138 0.01037 -3.11745 3.12667 -0.01410 -0.00792 3.13449 -0.00483 -3.14043 3.12319 -0.01241 -0.00350 -3.13917 3.13224 -0.00343 0.00592 -3.13158 3.14102 0.00351 -3.13870 0.00919 -0.00013 3.14065 3.13746 -0.00495 1.04362 -1.07285 -3.13953 -1.74673 2.41998 0.35331 -1.04879 1.06790 3.13404 1.74154 -2.42495 -0.35882 -1.07295 1.06222 3.13634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000876 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.656523e-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 R44 R45 R46 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 12 12 12 13 15 15 16 16 17 17 18 18 19 19 20 25 25 26 26 26 27 27 27 32 32 32 32 39 41 41 41 2 12 15 37 3 7 4 11 5 10 6 25 7 9 8 13 39 41 14 16 20 17 24 18 23 19 45 20 22 21 26 27 28 29 36 30 31 35 33 34 38 45 40 42 43 44 1.521 1.5981 1.5249 1.0953 1.4014 1.4031 1.3905 1.0879 1.4158 1.0831 1.4159 1.3835 1.3913 1.083 1.0851 1.4771 1.4785 1.553 1.1601 1.4049 1.3987 1.3886 1.0843 1.404 1.0857 1.4 1.3629 1.3971 1.0835 1.087 1.4563 1.4562 1.101 1.0962 1.0909 1.1011 1.0962 1.0909 1.0972 1.0971 1.091 1.4266 1.16 1.0931 1.0907 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 12 12 15 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 1 13 13 39 1 1 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 5 5 26 25 25 25 28 28 29 25 25 25 30 30 31 33 33 33 34 34 38 12 12 12 42 42 43 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 32 32 32 32 32 32 41 41 41 41 41 41 45 12 15 37 15 37 37 3 7 7 4 11 11 5 10 10 6 25 25 7 9 9 6 8 8 13 39 41 39 41 41 16 20 20 17 24 24 18 23 23 19 45 45 20 22 22 19 21 21 26 27 27 28 29 36 29 36 36 30 31 35 31 35 35 34 38 45 38 45 45 42 43 44 43 44 44 32 113.4279 114.7881 106.3099 111.9691 102.2797 106.8623 118.5267 124.6915 116.7731 122.2823 119.352 118.3657 121.0022 118.4102 120.5861 116.7263 121.6969 121.5766 121.332 120.5158 118.1521 121.8663 120.5901 117.5333 112.1334 108.0113 111.4616 106.6272 109.7384 108.6798 122.66 119.55 117.7887 121.114 120.1656 118.7159 120.3858 120.9664 118.6469 119.3595 115.7881 124.8515 119.4344 121.2837 119.2814 121.9147 119.5208 118.5645 119.2872 119.2941 118.2926 112.5202 110.9862 109.1566 108.0857 108.3529 107.5852 112.5537 110.9712 109.1322 108.0859 108.3632 107.5799 109.314 109.3961 111.4017 109.4191 111.3753 105.8582 108.9314 109.4357 110.8023 108.9336 109.2551 109.4533 118.2176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 12 12 12 13 39 13 14 40 14 6 19 6 -1 -1 -2 179.7093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.6299 180.8476 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 15 15 37 37 2 2 2 15 15 15 37 37 37 2 2 12 12 37 37 1 1 7 7 1 1 3 3 2 2 11 11 3 3 10 10 4 4 25 25 4 4 6 6 5 5 9 9 1 1 1 13 13 13 39 39 39 1 1 20 20 1 1 16 16 15 15 24 24 16 16 23 23 17 17 45 45 17 19 18 18 22 22 5 5 5 27 27 27 5 5 5 26 26 26 33 34 1 1 1 1 1 1 1 1 1 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 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 32 32 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 7 7 7 7 41 41 41 41 41 41 41 41 41 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 45 45 20 20 20 20 26 26 26 26 26 26 27 27 27 27 27 27 45 45 3 7 3 7 3 7 13 39 41 13 39 41 13 39 41 16 20 16 20 16 20 4 11 4 11 6 8 6 8 5 10 5 10 6 25 6 25 7 9 7 9 26 27 26 27 2 8 2 8 42 43 44 42 43 44 42 43 44 17 24 17 24 19 21 19 21 18 23 18 23 19 45 19 45 20 22 20 22 32 32 15 21 15 21 28 29 36 28 29 36 30 31 35 30 31 35 18 18 128.8837 -52.2279 -100.6344 78.254 17.2727 -163.839 75.4711 -167.3306 -48.0099 -56.4041 60.7942 -179.8851 -170.478 -53.2797 66.041 -45.357 135.0661 85.831 -93.7459 -162.9513 17.4718 178.1582 -1.8589 -0.818 179.1649 -178.5101 2.6918 0.3959 -178.4022 0.066 179.6188 -179.917 -0.3642 1.0831 -178.7504 -178.46 1.7065 -1.4991 178.3705 178.3346 -1.7957 -169.7693 -10.0843 10.4052 170.0902 0.7838 179.617 -179.0888 -0.2556 -54.1292 64.8689 -174.3444 -178.9608 -59.9627 60.824 64.7936 -176.2083 -55.4216 -178.9905 1.7986 0.5935 -178.6174 179.1443 -0.8075 -0.4531 179.5951 -0.276 -179.9332 178.946 -0.7112 -0.2007 -179.8596 179.4644 -0.1945 0.3394 -179.4263 179.9651 0.1994 -179.8288 0.5335 -0.0079 179.9444 179.7626 -0.2851 59.8013 -61.4632 -179.8754 -100.0865 138.6491 20.2369 -60.1007 61.1766 179.5581 99.7857 -138.937 -20.5556 -61.4755 60.8605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0489883442 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2334999999999 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8.668292 8.876501 6.932999 7.124284 6.523819 9.860665 9.771627 2.561003 7.933026 0.000000 3.476836 4.911590 5.759984 7.101787 7.724329 7.084048 5.741006 5.543164 7.777550 7.805900 5.558870 2.638091 3.389185 4.260244 3.713731 4.746473 5.465462 5.355558 4.471522 3.552886 3.179745 4.803207 6.394094 5.289217 9.096662 9.854463 9.870528 9.648560 9.837993 9.674907 9.859432 6.870136 7.065486 6.299687 10.914459 10.901752 3.335066 7.866794 1.160028 0.000000 2.604207 3.002734 3.819611 4.802245 5.138224 4.513176 3.461175 3.455517 5.143583 5.593734 4.072724 1.553042 2.478545 3.475724 3.958146 4.791158 6.086833 6.656722 6.097043 4.789048 4.661713 6.831314 6.850006 4.679638 6.387031 6.986713 7.187830 6.575974 7.163225 6.867997 7.467889 8.814328 8.922121 8.605420 8.157106 8.005791 2.781115 9.805463 2.463481 3.450708 0.000000 2.773233 3.179353 3.623479 4.646495 5.246901 4.905619 3.955167 4.200719 5.674929 5.269217 3.615927 2.169861 3.415831 4.487893 4.200686 5.248334 6.524598 6.940004 6.197250 4.823794 4.475220 6.822587 7.379756 5.272996 6.477487 7.251011 7.076096 6.895533 7.548183 6.646717 7.275903 9.002439 8.987628 8.785347 8.086582 8.215518 2.514512 10.038147 2.732665 3.537955 1.093083 0.000000 2.867731 2.695623 3.487370 4.215946 4.328017 3.658286 2.805546 2.863963 4.213324 5.063158 3.989815 2.174587 2.718562 3.530834 4.265987 4.889270 6.251352 7.003572 6.596334 5.305983 5.312117 7.422409 6.908292 4.553450 5.501597 5.994425 6.367097 5.524259 6.198301 6.068402 6.757875 9.275163 9.379621 9.175737 7.284564 7.009075 3.230790 10.233813 3.406497 4.468744 1.090693 1.777111 0.000000 3.557578 4.054035 4.905752 5.840265 6.085013 5.373670 4.353526 4.160712 5.873034 6.624523 5.143929 2.193201 2.746681 3.561265 4.769960 5.541326 6.771878 7.318494 6.767022 5.521324 5.366668 7.457770 7.499744 5.419283 7.280442 7.757212 8.103873 7.235924 7.926304 7.738983 8.454150 9.405959 9.592463 9.099386 9.035537 8.771411 3.732066 10.379971 2.685319 3.475991 1.092345 1.782011 1.782246 0.000000 5.709283 6.505314 7.210936 8.172224 8.528511 7.933724 6.936542 6.750834 8.435144 8.832818 7.226502 6.466784 6.331768 6.481592 4.184464 3.628605 2.343855 1.362885 2.449156 3.696489 4.582282 2.748234 2.532325 4.476577 9.644051 10.341936 10.530932 10.731314 9.802741 10.983128 10.114894 1.426563 2.093121 2.092762 11.384735 11.239476 6.118253 2.018898 6.328034 6.481038 7.986292 8.290577 8.329359 8.606936 0.000000 0.3463145 0.1342788 0.1128654 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= 395 395 395 395 396 MxSgAt= 45 MxSgA2= 45. 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= 402 RedAO= T EigKep= 3.90D-04 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 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= 394 395 395 395 395 MxSgAt= 45 MxSgA2= 45. 1 6.22374655e-01 2.27140966e+00 5.00866871e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 6 6 6 6 6 6 6 1 1 1 1 6 6 7 6 6 6 6 6 6 1 1 1 1 7 6 6 1 1 1 1 6 1 1 1 1 1 1 6 7 6 1 1 1 8 0.007453669 0.005230312 -0.027340550 -0.013722633 -0.000625854 0.001073689 -0.005684272 0.000518740 0.002446363 0.000601600 -0.000947478 0.001336343 0.000830130 0.002245850 -0.000416019 -0.000359037 -0.000715643 0.000060473 -0.002683150 -0.003284339 0.000465293 -0.003210878 -0.003237179 -0.000758195 -0.000091465 -0.000035739 0.000020798 0.000096015 -0.000218674 -0.000042426 -0.000590936 -0.000329207 0.001054090 -0.007706021 0.001861251 0.011887885 0.001110580 -0.002112062 -0.003948436 -0.000374597 0.001302173 0.000265918 -0.003569069 -0.007324164 0.006992951 -0.001870934 -0.001653302 -0.000349047 0.010563441 -0.009672185 -0.003196441 0.000165665 -0.015231989 -0.005060604 0.003530920 -0.003724841 0.000835137 0.002265977 0.001022005 0.003989692 0.001677942 -0.002232135 0.000260149 -0.000054145 0.000132204 -0.000360303 0.001881251 -0.002227497 0.000631617 0.001147107 -0.001817102 0.000183848 0.000968339 0.003378218 -0.000280652 -0.006035101 -0.009974128 0.004209221 -0.007162804 -0.010264416 0.003189950 0.000567870 0.001383778 -0.000866728 0.000831126 0.001164776 -0.000725454 0.001226926 0.001305969 0.000210869 0.001120850 0.001076500 -0.000505195 -0.012838914 0.014664084 0.006892109 0.002452716 0.005234859 -0.002297485 0.000018839 -0.000907366 -0.001969160 0.003471141 0.005806066 -0.002744113 0.004768327 0.005046616 -0.002334094 0.001986885 0.001430326 0.008419004 0.009037748 0.004059105 -0.000601492 0.024695536 0.011685393 -0.013508594 -0.007639427 -0.006926779 0.007571326 0.005234721 -0.002574493 0.006027365 0.000843878 0.004912834 0.007037088 0.005749055 0.006504417 -0.009649833 -0.005499510 -0.001207522 -0.001739300 -0.015205361 0.007278619 0.003632944 0.027340550 0.005986228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.25465433899 -1014.25465507284 -0.000000733844 -1014.25465508147 -0.000000008633 -1014.25465508275 -0.000000001281 -1014.25465508351 -0.000000000754 -1014.25465508363 -0.000000000124 -1014.25465508358 0.000000000047 -1014.25465508 7 1.004530675477e+03 -6.202023224345e+03 2.258779798312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3314271910. IVT= 763192 IEndB= 763192 NGot= 5502926848 MDV= 2221380151 LenX= 2221380151 LenY= 2221218106 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 81003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT48871.300S 2024-07-11T18:39:31.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C C C C C H H H H C C N C C C C C C H H H H N C C H H H H C H H H H H H C N C H H H O -0.245352 0.118599 -0.203492 -0.201434 0.328970 -0.187332 -0.199716 0.148148 0.151193 0.148940 0.147144 -0.065586 0.402263 -0.507375 0.131190 -0.179005 -0.197983 0.378379 -0.211383 -0.193730 0.149755 0.157412 0.147835 0.162014 -0.476053 -0.319902 -0.315799 0.147211 0.171567 0.145133 0.169000 -0.227161 0.168204 0.170026 0.169782 0.169050 0.198256 0.185398 0.391628 -0.508793 -0.463106 0.200021 0.198294 0.198161 -0.550373 0.00000 -10.25389 -10.25278 -10.25230 -10.23672 -10.23155 -10.23045 -10.21267 -10.21263 -10.20876 -10.19946 -10.19652 -10.19508 -10.19436 -10.19157 -10.19149 -10.19124 -10.18959 -10.18512 -10.18439 -1.06603 -0.94673 -0.93792 -0.92169 -0.87576 -0.85042 -0.84021 -0.78132 -0.75592 -0.75029 -0.74672 -0.71900 -0.71650 -0.69230 -0.67951 -0.64170 -0.62017 -0.60503 -0.58718 -0.58663 -0.56933 -0.53567 -0.52414 -0.50140 -0.49156 -0.48599 -0.47200 -0.46667 -0.46149 -0.45705 -0.45426 -0.44396 -0.43781 -0.42605 -0.42157 -0.42030 -0.41657 -0.41314 -0.40476 -0.40198 -0.39253 -0.39084 -0.38486 -0.37975 -0.37844 -0.37550 -0.37140 -0.36159 -0.35874 -0.35560 -0.34685 -0.34529 -0.33660 -0.33090 -0.32789 -0.31746 -0.28444 -0.25645 -0.25237 -0.22362 -0.19230 -0.02303 -0.01004 -0.00237 -0.00045 0.00579 0.01839 0.03003 0.05038 0.07886 0.09366 0.09769 0.10835 0.11231 0.11370 0.12567 0.13212 0.13554 0.14403 0.14750 0.15083 0.16069 0.16216 0.16596 0.16862 0.17245 0.17462 0.17705 0.17920 0.18216 0.18471 0.18928 0.20206 0.20922 0.21444 0.21601 0.22968 0.24970 0.25113 0.25662 0.25950 0.26901 0.28796 0.31526 0.32409 0.33017 0.34171 0.34950 0.35678 0.36159 0.37676 0.39249 0.40681 0.46387 0.47609 0.48308 0.49630 0.49997 0.50232 0.50706 0.51237 0.52183 0.52495 0.53054 0.53512 0.54145 0.54774 0.55129 0.55597 0.55944 0.56582 0.57506 0.57809 0.58501 0.58743 0.58955 0.59499 0.59942 0.60393 0.60840 0.61215 0.62073 0.63002 0.63202 0.64543 0.64717 0.65179 0.66915 0.67587 0.68421 0.69991 0.70330 0.70683 0.71815 0.72810 0.73916 0.74159 0.74970 0.76051 0.77135 0.78006 0.78223 0.80594 0.81145 0.81899 0.82454 0.82744 0.83249 0.84397 0.84627 0.85085 0.85459 0.85873 0.85926 0.86714 0.87286 0.87473 0.88097 0.89097 0.89641 0.90212 0.90823 0.91310 0.92450 0.93388 0.93748 0.93891 0.94936 0.95068 0.96093 0.96546 0.96880 0.97416 0.97980 0.99055 0.99308 0.99919 1.01287 1.02946 1.03234 1.04242 1.04644 1.04930 1.06672 1.07960 1.08898 1.10709 1.14457 1.17413 1.17703 1.18320 1.19326 1.20747 1.21898 1.24709 1.25432 1.25793 1.28683 1.29903 1.32186 1.33864 1.34263 1.35340 1.36998 1.38177 1.40151 1.40537 1.42336 1.43171 1.44687 1.44908 1.46571 1.47695 1.48838 1.50386 1.50538 1.51304 1.51633 1.52118 1.52627 1.55338 1.56884 1.57019 1.59486 1.60259 1.60529 1.61795 1.65590 1.67394 1.68400 1.68880 1.71130 1.74285 1.77603 1.78922 1.79524 1.79777 1.82157 1.83055 1.83365 1.84203 1.86001 1.87822 1.89187 1.89455 1.90756 1.91997 1.93220 1.94072 1.94545 1.95795 1.95975 1.96967 1.97312 1.97592 1.98521 1.99008 1.99965 2.01218 2.02914 2.03632 2.04895 2.05677 2.06328 2.06450 2.08347 2.09607 2.10247 2.10313 2.10965 2.13124 2.14685 2.15022 2.15502 2.15565 2.16067 2.17275 2.19938 2.21195 2.22078 2.24074 2.24699 2.25096 2.25960 2.27792 2.29642 2.30603 2.31002 2.31635 2.32214 2.34990 2.35570 2.36577 2.40759 2.42600 2.44162 2.45362 2.49028 2.51604 2.52545 2.54259 2.56183 2.57659 2.58076 2.60136 2.60391 2.63890 2.64800 2.66266 2.66424 2.68726 2.69824 2.70812 2.74466 2.77279 2.78468 2.80176 2.82025 2.82833 2.84294 2.86640 2.89283 2.90808 2.93508 2.96213 2.97908 2.99231 2.99847 3.17287 3.18091 3.21054 3.33605 3.41447 3.42040 4.04523 4.04830 4.06955 4.07981 4.09121 4.11236 4.12800 4.13937 4.17995 4.22344 4.27234 4.27515 4.30467 4.32819 4.34478 4.36193 4.37102 4.42175 4.46579 4.52736 4.56876 4.75865 4.77499 4.97320 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C C C C C H H H H C C N C C C C C C H H H H N C C H H H H C H H H H H H C N C H H H O -0.292425 0.165118 -0.210627 -0.208264 0.362332 -0.216442 -0.219477 0.152247 0.146945 0.145499 0.144323 -0.072132 0.420434 -0.521477 0.155206 -0.186286 -0.193457 0.375923 -0.207510 -0.202887 0.151578 0.158147 0.148791 0.150647 -0.475885 -0.319820 -0.319746 0.158154 0.169672 0.157928 0.169474 -0.228706 0.166266 0.167012 0.171768 0.171771 0.183915 0.180308 0.399750 -0.512897 -0.445286 0.192483 0.197252 0.190993 -0.520615 0.00000 1.01358285e+00 2.43938579e+00 1.65285955e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5763 6.2003 4.2011 7.9203 -144.5586 -106.8945 -144.3828 -14.3923 -2.4568 -8.5776 -12.6133 25.0508 -12.4375 -14.3923 -2.4568 -8.5776 35.8682 102.1475 102.6242 153.4156 35.0290 22.9048 38.0403 29.2772 47.5363 -14.3013 -2986.2576 -7177.1430 -1323.6110 -156.1753 -41.8222 -142.1317 -230.2426 -190.0562 -133.9907 -1981.4606 -736.1834 -1634.2735 -35.5562 85.0746 21.6864 0 -1014.2546551 3.735E-9 4.122E-6 -9.3776835,18.624645,-9.2469615,-10.700341,-1.8265399,-6.3772319 C01 [X(C20H21N3O1)] 1.0135829 2.4393858 1.6528595 0.000002241 -0.000003046 0.000004600 -0.000000011 0.000002411 -0.000006468 -0.000001156 -0.000004054 -0.000003695 -0.000001919 0.000001235 -0.000000551 0.000000862 0.000009005 0.000004056 0.000001271 -0.000006411 0.000000051 0.000003331 0.000001002 0.000003520 0.000003675 -0.000000738 -0.000003586 0.000007348 -0.000002274 -0.000000691 -0.000002054 -0.000001948 0.000000794 -0.000004391 0.000002088 0.000000211 -0.000005367 -0.000003635 -0.000016082 0.000002338 0.000002907 0.000000200 0.000005512 0.000001569 -0.000002842 -0.000003889 0.000003504 0.000000547 0.000002714 -0.000002104 0.000001958 0.000001334 -0.000004011 0.000004909 -0.000000820 -0.000000442 0.000008383 -0.000003815 -0.000001214 0.000000166 -0.000001761 -0.000002641 0.000002420 -0.000003173 0.000001314 0.000000080 -0.000006382 -0.000000477 0.000003612 0.000002137 -0.000001466 0.000005476 0.000002501 -0.000000176 0.000002217 0.000005179 -0.000004514 -0.000002758 0.000006722 0.000000886 -0.000001034 0.000000290 0.000001287 0.000001239 0.000006911 -0.000001090 -0.000000926 0.000007315 -0.000000108 0.000003095 0.000000116 -0.000000603 -0.000001242 0.000000232 -0.000001018 0.000001844 -0.000005044 -0.000003616 0.000013138 -0.000006717 -0.000001145 0.000006981 -0.000005268 -0.000000404 0.000005215 0.000001418 -0.000000266 0.000000335 0.000006836 -0.000001112 0.000001965 -0.000003754 0.000004058 -0.000003469 -0.000004352 -0.000001154 0.000008022 -0.000002125 0.000006330 -0.000008097 -0.000004763 0.000003771 -0.000005046 -0.000002662 0.000003688 -0.000007007 0.000000543 0.000001949 -0.000007014 0.000000418 0.000001447 -0.000006244 0.000001407 0.000002278 -0.000010250 -0.000003229 -0.000001062 0.000001968 298.2334999999999 AuxInfo=1/0/N:41,26,27,32,3,7,16,20,4,6,17,19,13,39,2,15,5,18,1,12,14,40,25,45/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,21.1,22.1/rA:45nCC3C3C3C3C3C3HHHHCC2N1C3C3C3C3C3C3HHHHNCCHHHHCHHHHHHC2N1CHHHO/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s1;s15;s16;s17;s18;s15s19;s20;s19;s17;s16;s5;s25;s25;s26;s26;s27;s27;;s32;s32;s27;s26;s1;s32;s12;s39;s12;s41;s41;s41;s18s32;/rC:-.9991,-.3808,.4364;-.4751,1.0384,.2794;-.1249,1.7539,1.4323;.3971,3.0416,1.3773;.5986,3.6944,.1373;.2215,2.9814,-1.0264;-.2912,1.6903,-.9494;-.5661,1.2036,-1.8794;.3244,3.4328,-2.0054;.6404,3.5392,2.3081;-.2632,1.2935,2.4083;-2.3733,-.64,-.3371;-2.1747,-.7743,-1.7946;-2.0292,-.8654,-2.942;.0263,-1.4752,.1602;.8842,-1.447,-.9521;1.7922,-2.4716,-1.1839;1.8749,-3.5606,-.3015;1.0353,-3.6021,.8181;.1259,-2.5634,1.0332;-.5197,-2.6104,1.9064;1.0791,-4.4227,1.5241;2.4548,-2.4469,-2.0436;.8553,-.6106,-1.6414;1.1406,4.9652,.0645;1.1195,5.677,-1.2059;1.3091,5.7391,1.2865;.0978,5.8297,-1.5868;1.6898,5.1348,-1.9692;.3557,5.9192,1.8071;1.9862,5.2306,1.9826;2.9249,-5.642,.2427;3.2222,-5.3439,1.2559;1.9888,-6.2121,.2922;1.7537,6.7043,1.04;1.5875,6.6539,-1.0767;-1.299,-.4837,1.4849;3.7061,-6.2647,-.1957;-2.9277,-1.9269,.1346;-3.3748,-2.9173,.5407;-3.4075,.4823,-.0499;-3.5305,.583,1.0316;-3.04,1.4265,-.4536;-4.3733,.2448,-.5017;2.7997,-4.5106,-.6171; Gaussian 09 GINC-KIMIK2211 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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 0 0 0 0 298.2334999999999 AuxInfo=1/0/N:41,26,27,32,3,7,16,20,4,6,17,19,13,39,2,15,5,18,1,12,14,40,25,45/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,21.1,22.1/rA:45nCC3C3C3C3C3C3HHHHCC2N1C3C3C3C3C3C3HHHHNCCHHHHCHHHHHHC2N1CHHHO/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s1;s15;s16;s17;s18;s15s19;s20;s19;s17;s16;s5;s25;s25;s26;s26;s27;s27;;s32;s32;s27;s26;s1;s32;s12;s39;s12;s41;s41;s41;s18s32;/rC:-.9991,-.3808,.4364;-.4751,1.0384,.2794;-.1249,1.7539,1.4323;.3971,3.0416,1.3773;.5986,3.6944,.1373;.2215,2.9814,-1.0264;-.2912,1.6903,-.9494;-.5661,1.2036,-1.8794;.3244,3.4328,-2.0054;.6404,3.5392,2.3081;-.2632,1.2935,2.4083;-2.3733,-.64,-.3371;-2.1747,-.7743,-1.7946;-2.0292,-.8654,-2.942;.0263,-1.4752,.1602;.8842,-1.447,-.9521;1.7922,-2.4716,-1.1839;1.8749,-3.5606,-.3015;1.0353,-3.6021,.8181;.1259,-2.5634,1.0332;-.5197,-2.6104,1.9064;1.0791,-4.4227,1.5241;2.4548,-2.4469,-2.0436;.8553,-.6106,-1.6414;1.1406,4.9652,.0645;1.1195,5.677,-1.2059;1.3091,5.7391,1.2865;.0978,5.8297,-1.5868;1.6898,5.1348,-1.9692;.3557,5.9192,1.8071;1.9862,5.2306,1.9826;2.9249,-5.642,.2427;3.2222,-5.3439,1.2559;1.9888,-6.2121,.2922;1.7537,6.7043,1.04;1.5875,6.6539,-1.0767;-1.299,-.4837,1.4849;3.7061,-6.2647,-.1957;-2.9277,-1.9269,.1346;-3.3748,-2.9173,.5407;-3.4075,.4823,-.0499;-3.5305,.583,1.0316;-3.04,1.4265,-.4536;-4.3733,.2448,-.5017;2.7997,-4.5106,-.6171; 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 42 43 44 45 12 12 12 12 12 12 12 1 1 1 1 12 12 14 12 12 12 12 12 12 1 1 1 1 14 12 12 1 1 1 1 12 1 1 1 1 1 1 12 14 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 1 1 1 1 0 0 2 0 0 0 0 0 0 1 1 1 1 2 0 0 1 1 1 1 0 1 1 1 1 1 1 0 2 0 1 1 1 0 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-33891.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 R44 R45 R46 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 12 12 12 13 15 15 16 16 17 17 18 18 19 19 20 25 25 26 26 26 27 27 27 32 32 32 32 39 41 41 41 2 12 15 37 3 7 4 11 5 10 6 25 7 9 8 13 39 41 14 16 20 17 24 18 23 19 45 20 22 21 26 27 28 29 36 30 31 35 33 34 38 45 40 42 43 44 1.521 1.5981 1.5249 1.0953 1.4014 1.4031 1.3905 1.0879 1.4158 1.0831 1.4159 1.3835 1.3913 1.083 1.0851 1.4771 1.4785 1.553 1.1601 1.4049 1.3987 1.3886 1.0843 1.404 1.0857 1.4 1.3629 1.3971 1.0835 1.087 1.4563 1.4562 1.101 1.0962 1.0909 1.1011 1.0962 1.0909 1.0972 1.0971 1.091 1.4266 1.16 1.0931 1.0907 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A70 A71 A72 A73 A74 A75 A76 2 2 2 12 12 15 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 1 13 13 39 1 1 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 5 5 26 25 25 25 28 28 29 25 25 25 30 30 31 33 33 33 34 34 38 12 12 12 42 42 43 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 32 32 32 32 32 32 41 41 41 41 41 41 45 12 15 37 15 37 37 3 7 7 4 11 11 5 10 10 6 25 25 7 9 9 6 8 8 13 39 41 39 41 41 16 20 20 17 24 24 18 23 23 19 45 45 20 22 22 19 21 21 26 27 27 28 29 36 29 36 36 30 31 35 31 35 35 34 38 45 38 45 45 42 43 44 43 44 44 32 113.4279 114.7881 106.3099 111.9691 102.2797 106.8623 118.5267 124.6915 116.7731 122.2823 119.352 118.3657 121.0022 118.4102 120.5861 116.7263 121.6969 121.5766 121.332 120.5158 118.1521 121.8663 120.5901 117.5333 112.1334 108.0113 111.4616 106.6272 109.7384 108.6798 122.66 119.55 117.7887 121.114 120.1656 118.7159 120.3858 120.9664 118.6469 119.3595 115.7881 124.8515 119.4344 121.2837 119.2814 121.9147 119.5208 118.5645 119.2872 119.2941 118.2926 112.5202 110.9862 109.1566 108.0857 108.3529 107.5852 112.5537 110.9712 109.1322 108.0859 108.3632 107.5799 109.314 109.3961 111.4017 109.4191 111.3753 105.8582 108.9314 109.4357 110.8023 108.9336 109.2551 109.4533 118.2176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 A79 A80 12 12 12 12 13 39 13 39 14 40 14 40 6 19 6 19 -1 -1 -2 -2 179.7093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.6299 180.8476 177.992 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 12 12 15 15 37 37 2 2 2 15 15 15 37 37 37 2 2 12 12 37 37 1 1 7 7 1 1 3 3 2 2 11 11 3 3 10 10 4 4 25 25 4 4 6 6 5 5 9 9 1 1 1 13 13 13 39 39 39 1 1 20 20 1 1 16 16 15 15 24 24 16 16 23 23 17 17 45 45 17 19 18 18 22 22 5 5 5 27 27 27 5 5 5 26 26 26 33 34 38 1 1 1 1 1 1 1 1 1 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 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 32 32 32 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 7 7 7 7 41 41 41 41 41 41 41 41 41 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 45 45 20 20 20 20 26 26 26 26 26 26 27 27 27 27 27 27 45 45 45 3 7 3 7 3 7 13 39 41 13 39 41 13 39 41 16 20 16 20 16 20 4 11 4 11 6 8 6 8 5 10 5 10 6 25 6 25 7 9 7 9 26 27 26 27 2 8 2 8 42 43 44 42 43 44 42 43 44 17 24 17 24 19 21 19 21 18 23 18 23 19 45 19 45 20 22 20 22 32 32 15 21 15 21 28 29 36 28 29 36 30 31 35 30 31 35 18 18 18 128.8837 -52.2279 -100.6344 78.254 17.2727 -163.839 75.4711 -167.3306 -48.0099 -56.4041 60.7942 -179.8851 -170.478 -53.2797 66.041 -45.357 135.0661 85.831 -93.7459 -162.9513 17.4718 178.1582 -1.8589 -0.818 179.1649 -178.5101 2.6918 0.3959 -178.4022 0.066 179.6188 -179.917 -0.3642 1.0831 -178.7504 -178.46 1.7065 -1.4991 178.3705 178.3346 -1.7957 -169.7693 -10.0843 10.4052 170.0902 0.7838 179.617 -179.0888 -0.2556 -54.1292 64.8689 -174.3444 -178.9608 -59.9627 60.824 64.7936 -176.2083 -55.4216 -178.9905 1.7986 0.5935 -178.6174 179.1443 -0.8075 -0.4531 179.5951 -0.276 -179.9332 178.946 -0.7112 -0.2007 -179.8596 179.4644 -0.1945 0.3394 -179.4263 179.9651 0.1994 -179.8288 0.5335 -0.0079 179.9444 179.7626 -0.2851 59.8013 -61.4632 -179.8754 -100.0865 138.6491 20.2369 -60.1007 61.1766 179.5581 99.7857 -138.937 -20.5556 -61.4755 60.8605 179.6991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00082 0.00186 0.00268 0.00314 0.00356 0.00401 0.00537 0.00970 0.01333 0.01412 0.01425 0.01519 0.01552 0.01754 0.01755 0.01925 0.02033 0.02059 0.02173 0.02178 0.02316 0.02353 0.02650 0.02717 0.02750 0.02778 0.02904 0.03136 0.04718 0.04746 0.04804 0.05092 0.05518 0.05890 0.06131 0.06427 0.06440 0.06529 0.06602 0.07480 0.07976 0.08160 0.08943 0.08991 0.09011 0.09656 0.11328 0.11903 0.12019 0.12259 0.12489 0.12598 0.12791 0.12898 0.13128 0.13355 0.13372 0.13523 0.14950 0.15975 0.16712 0.16826 0.17324 0.17851 0.17949 0.18227 0.18501 0.18576 0.18807 0.18864 0.18973 0.19272 0.19634 0.20024 0.20073 0.21100 0.21983 0.22586 0.24116 0.24213 0.25895 0.27336 0.28714 0.28917 0.29196 0.29808 0.31570 0.31968 0.32059 0.32654 0.33075 0.33204 0.33263 0.33327 0.33487 0.34238 0.34640 0.34676 0.34853 0.34876 0.35038 0.35522 0.35593 0.35761 0.35880 0.36031 0.36302 0.36420 0.36726 0.36869 0.37275 0.37471 0.37534 0.39250 0.39600 0.40585 0.40818 0.42182 0.44663 0.45728 0.46110 0.47252 0.50216 0.50466 0.51735 0.53647 0.55326 1.26861 1.26997 Angle between quadratic step and forces= 73.90 degrees. 1 2 0.00032894 0.00000005 0.00000003 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 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.87424 3.01992 2.88167 2.06987 2.64834 2.65149 2.62768 2.05591 2.67543 2.04683 2.67560 2.61437 2.62913 2.04653 2.05047 2.79128 2.79396 2.93482 2.19234 2.65496 2.64318 2.62401 2.04897 2.65321 2.05160 2.64571 2.57548 2.64018 2.04743 2.05413 2.75205 2.75182 2.08059 2.07161 2.06156 2.08069 2.07148 2.06151 2.07335 2.07326 2.06169 2.69581 2.19213 2.06563 2.06111 2.06423 1.97969 2.00343 1.85546 1.95423 1.78512 1.86510 2.06868 2.17628 2.03808 2.13423 2.08309 2.06587 2.11189 2.06665 2.10462 2.03726 2.12401 2.12191 2.11764 2.10340 2.06214 2.12697 2.10469 2.05134 1.95710 1.88515 1.94537 1.86100 1.91530 1.89682 2.14082 2.08654 2.05580 2.11384 2.09729 2.07198 2.10113 2.11126 2.07078 2.08322 2.02088 2.17907 2.08452 2.11680 2.08185 2.12781 2.08603 2.06934 2.08196 2.08207 2.06460 1.96385 1.93708 1.90514 1.88645 1.89111 1.87772 1.96443 1.93681 1.90472 1.88645 1.89130 1.87762 1.90789 1.90932 1.94433 1.90972 1.94387 1.84757 1.90121 1.91001 1.93387 1.90125 1.90686 1.91032 2.06329 3.13652 3.15259 3.15639 3.10655 2.24945 -0.91155 -1.75640 1.36579 0.30147 -2.85953 1.31722 -2.92047 -0.83793 -0.98444 1.06106 -3.13959 -2.97540 -0.92991 1.15263 -0.79163 2.35735 1.49803 -1.63617 -2.84404 0.30494 3.10945 -0.03244 -0.01428 3.12702 -3.11559 0.04698 0.00691 -3.11371 0.00115 3.13494 -3.14014 -0.00636 0.01890 -3.11978 -3.11471 0.02978 -0.02616 3.11315 3.11253 -0.03134 -2.96303 -0.17600 0.18160 2.96863 0.01368 3.13491 -3.12569 -0.00446 -0.94473 1.13218 -3.04288 -3.12346 -1.04655 1.06158 1.13086 -3.07541 -0.96729 -3.12397 0.03139 0.01036 -3.11746 3.12666 -0.01409 -0.00791 3.13453 -0.00482 -3.14043 3.12320 -0.01241 -0.00350 -3.13914 3.13224 -0.00339 0.00592 -3.13158 3.14098 0.00348 -3.13860 0.00931 -0.00014 3.14062 3.13745 -0.00498 1.04373 -1.07274 -3.13942 -1.74684 2.41988 0.35320 -1.04895 1.06773 3.13388 1.74159 -2.42491 -0.35876 -1.07295 1.06222 3.13634 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 -0.00001 0.00000 0.00000 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0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00000 -0.00003 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00004 0.00004 -0.00021 -0.00024 0.00001 0.00004 0.00001 0.00004 -0.00013 -0.00014 -0.00013 -0.00008 -0.00008 -0.00008 0.00026 0.00025 0.00027 0.00021 0.00021 0.00022 0.00010 0.00011 0.00010 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00005 0.00017 0.00011 0.00018 0.00012 0.00017 0.00012 -0.00009 -0.00004 -0.00009 -0.00006 -0.00001 -0.00007 -0.00010 -0.00005 -0.00011 -0.00030 -0.00036 -0.00030 -0.00036 -0.00028 -0.00034 -0.00001 -0.00002 0.00004 0.00003 0.00002 0.00001 -0.00004 -0.00005 0.00000 0.00004 0.00002 0.00005 -0.00006 -0.00002 -0.00009 -0.00006 0.00006 0.00009 0.00003 0.00006 0.00002 -0.00003 0.00005 0.00000 -0.00002 -0.00001 -0.00005 -0.00004 0.00006 0.00005 0.00006 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00000 -0.00003 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00004 0.00004 -0.00021 -0.00024 0.00001 0.00004 0.00001 0.00004 -0.00013 -0.00014 -0.00013 -0.00008 -0.00008 -0.00008 0.00026 0.00025 0.00027 0.00021 0.00021 0.00022 0.00010 0.00011 0.00010 2.87425 3.01995 2.88166 2.06987 2.64834 2.65148 2.62768 2.05591 2.67543 2.04683 2.67561 2.61437 2.62912 2.04653 2.05047 2.79125 2.79394 2.93484 2.19234 2.65496 2.64318 2.62401 2.04897 2.65321 2.05160 2.64570 2.57548 2.64018 2.04743 2.05413 2.75205 2.75183 2.08059 2.07161 2.06156 2.08069 2.07148 2.06151 2.07335 2.07326 2.06169 2.69582 2.19214 2.06563 2.06111 2.06423 1.97969 2.00339 1.85545 1.95427 1.78511 1.86512 2.06866 2.17630 2.03807 2.13424 2.08310 2.06585 2.11189 2.06663 2.10464 2.03724 2.12403 2.12192 2.11766 2.10339 2.06213 2.12697 2.10470 2.05133 1.95712 1.88514 1.94535 1.86103 1.91530 1.89679 2.14080 2.08657 2.05579 2.11384 2.09728 2.07199 2.10113 2.11126 2.07079 2.08322 2.02088 2.17907 2.08453 2.11680 2.08185 2.12781 2.08604 2.06934 2.08197 2.08205 2.06459 1.96384 1.93708 1.90514 1.88646 1.89112 1.87771 1.96442 1.93681 1.90472 1.88646 1.89130 1.87764 1.90790 1.90934 1.94432 1.90973 1.94386 1.84756 1.90119 1.91002 1.93386 1.90125 1.90688 1.91032 2.06327 3.13651 3.15261 3.15640 3.10649 2.24961 -0.91144 -1.75622 1.36591 0.30164 -2.85941 1.31713 -2.92051 -0.83802 -0.98450 1.06104 -3.13965 -2.97551 -0.92996 1.15253 -0.79193 2.35699 1.49773 -1.63654 -2.84431 0.30460 3.10944 -0.03247 -0.01423 3.12705 -3.11557 0.04699 0.00687 -3.11375 0.00116 3.13498 -3.14013 -0.00630 0.01885 -3.11981 -3.11481 0.02973 -0.02610 3.11325 3.11255 -0.03128 -2.96302 -0.17604 0.18166 2.96864 0.01366 3.13490 -3.12574 -0.00450 -0.94467 1.13223 -3.04283 -3.12341 -1.04651 1.06162 1.13088 -3.07541 -0.96728 -3.12400 0.03136 0.01039 -3.11743 3.12669 -0.01410 -0.00793 3.13447 -0.00483 -3.14043 3.12319 -0.01241 -0.00351 -3.13917 3.13223 -0.00344 0.00593 -3.13157 3.14102 0.00352 -3.13881 0.00908 -0.00013 3.14066 3.13745 -0.00494 1.04360 -1.07287 -3.13955 -1.74692 2.41980 0.35312 -1.04869 1.06799 3.13415 1.74180 -2.42470 -0.35854 -1.07285 1.06232 3.13644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001427 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.998493e-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 R44 R45 R46 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 12 12 12 13 15 15 16 16 17 17 18 18 19 19 20 25 25 26 26 26 27 27 27 32 32 32 32 39 41 41 41 2 12 15 37 3 7 4 11 5 10 6 25 7 9 8 13 39 41 14 16 20 17 24 18 23 19 45 20 22 21 26 27 28 29 36 30 31 35 33 34 38 45 40 42 43 44 1.521 1.5981 1.5249 1.0953 1.4014 1.4031 1.3905 1.0879 1.4158 1.0831 1.4159 1.3835 1.3913 1.083 1.0851 1.4771 1.4785 1.553 1.1601 1.4049 1.3987 1.3886 1.0843 1.404 1.0857 1.4 1.3629 1.3971 1.0835 1.087 1.4563 1.4562 1.101 1.0962 1.0909 1.1011 1.0962 1.0909 1.0972 1.0971 1.091 1.4266 1.16 1.0931 1.0907 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 12 12 15 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 1 13 13 39 1 1 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 5 5 26 25 25 25 28 28 29 25 25 25 30 30 31 33 33 33 34 34 38 12 12 12 42 42 43 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 32 32 32 32 32 32 41 41 41 41 41 41 45 12 15 37 15 37 37 3 7 7 4 11 11 5 10 10 6 25 25 7 9 9 6 8 8 13 39 41 39 41 41 16 20 20 17 24 24 18 23 23 19 45 45 20 22 22 19 21 21 26 27 27 28 29 36 29 36 36 30 31 35 31 35 35 34 38 45 38 45 45 42 43 44 43 44 44 32 113.4279 114.7881 106.3099 111.9691 102.2797 106.8623 118.5267 124.6915 116.7731 122.2823 119.352 118.3657 121.0022 118.4102 120.5861 116.7263 121.6969 121.5766 121.332 120.5158 118.1521 121.8663 120.5901 117.5333 112.1334 108.0113 111.4616 106.6272 109.7384 108.6798 122.66 119.55 117.7887 121.114 120.1656 118.7159 120.3858 120.9664 118.6469 119.3595 115.7881 124.8515 119.4344 121.2837 119.2814 121.9147 119.5208 118.5645 119.2872 119.2941 118.2926 112.5202 110.9862 109.1566 108.0857 108.3529 107.5852 112.5537 110.9712 109.1322 108.0859 108.3632 107.5799 109.314 109.3961 111.4017 109.4191 111.3753 105.8582 108.9314 109.4357 110.8023 108.9336 109.2551 109.4533 118.2176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 12 12 12 13 39 13 14 40 14 6 19 6 -1 -1 -2 179.7093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.6299 180.8476 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 15 15 37 37 2 2 2 15 15 15 37 37 37 2 2 12 12 37 37 1 1 7 7 1 1 3 3 2 2 11 11 3 3 10 10 4 4 25 25 4 4 6 6 5 5 9 9 1 1 1 13 13 13 39 39 39 1 1 20 20 1 1 16 16 15 15 24 24 16 16 23 23 17 17 45 45 17 19 18 18 22 22 5 5 5 27 27 27 5 5 5 26 26 26 33 34 1 1 1 1 1 1 1 1 1 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 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 32 32 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 7 7 7 7 41 41 41 41 41 41 41 41 41 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 45 45 20 20 20 20 26 26 26 26 26 26 27 27 27 27 27 27 45 45 3 7 3 7 3 7 13 39 41 13 39 41 13 39 41 16 20 16 20 16 20 4 11 4 11 6 8 6 8 5 10 5 10 6 25 6 25 7 9 7 9 26 27 26 27 2 8 2 8 42 43 44 42 43 44 42 43 44 17 24 17 24 19 21 19 21 18 23 18 23 19 45 19 45 20 22 20 22 32 32 15 21 15 21 28 29 36 28 29 36 30 31 35 30 31 35 18 18 128.8837 -52.2279 -100.6344 78.254 17.2727 -163.839 75.4711 -167.3306 -48.0099 -56.4041 60.7942 -179.8851 -170.478 -53.2797 66.041 -45.357 135.0661 85.831 -93.7459 -162.9513 17.4718 178.1582 -1.8589 -0.818 179.1649 -178.5101 2.6918 0.3959 -178.4022 0.066 179.6188 -179.917 -0.3642 1.0831 -178.7504 -178.46 1.7065 -1.4991 178.3705 178.3346 -1.7957 -169.7693 -10.0843 10.4052 170.0902 0.7838 179.617 -179.0888 -0.2556 -54.1292 64.8689 -174.3444 -178.9608 -59.9627 60.824 64.7936 -176.2083 -55.4216 -178.9905 1.7986 0.5935 -178.6174 179.1443 -0.8075 -0.4531 179.5951 -0.276 -179.9332 178.946 -0.7112 -0.2007 -179.8596 179.4644 -0.1945 0.3394 -179.4263 179.9651 0.1994 -179.8288 0.5335 -0.0079 179.9444 179.7626 -0.2851 59.8013 -61.4632 -179.8754 -100.0865 138.6491 20.2369 -60.1007 61.1766 179.5581 99.7857 -138.937 -20.5556 -61.4755 60.8605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 45 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 -0.0491862974 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.520980 0.000000 2.512639 1.401442 0.000000 3.814132 2.445226 1.390506 0.000000 4.387451 2.868374 2.442523 1.415777 0.000000 3.864485 2.442445 2.769794 2.410831 1.415866 0.000000 2.590630 1.403108 2.388366 2.777266 2.447234 1.391273 0.000000 2.839121 2.166935 3.385976 3.861610 3.409956 2.123366 1.085062 0.000000 4.717827 3.404783 3.852045 3.406022 2.175939 1.082976 2.128441 2.403837 0.000000 4.643054 3.407989 2.130691 1.083136 2.176735 3.406641 3.859725 4.944262 4.326344 0.000000 2.689486 2.154617 1.087940 2.134142 3.415299 3.857542 3.381165 4.299274 4.939861 2.422730 0.000000 1.598072 2.607687 3.730587 4.916150 5.276788 4.508078 3.184411 3.007167 5.162220 5.791845 3.965893 0.000000 2.552314 3.236592 4.583303 5.588910 5.602895 4.520728 3.214983 2.550759 4.897877 6.585063 5.059051 1.477084 0.000000 3.565067 4.051777 5.442648 6.309392 6.097530 4.851163 3.677395 2.747849 4.989168 7.354688 6.033706 2.637144 1.160137 0.000000 1.524916 2.565853 3.473978 4.692564 5.201221 4.615949 3.369339 3.418520 5.372778 5.489542 3.578236 2.588926 3.025994 3.770974 0.000000 2.571294 3.088917 4.117014 5.080446 5.263324 4.478338 3.350324 3.160536 5.023500 5.962455 4.485457 3.411804 3.243327 3.575765 1.404942 0.000000 3.845613 4.427456 5.326890 6.237148 6.417972 5.676911 4.660232 4.421832 6.139343 7.046388 5.595147 4.628525 4.357790 4.502685 2.432727 1.388568 0.000000 4.349150 5.197138 5.937122 6.970714 7.379436 6.786465 5.716964 5.580770 7.363032 7.664294 5.956266 5.155317 5.137262 5.429324 2.824761 2.423152 1.404021 0.000000 3.828930 4.909701 5.514535 6.697615 7.341149 6.885189 5.735236 5.738866 7.613565 7.305764 5.308663 4.661124 5.012607 5.569396 2.444279 2.792905 2.420521 1.400048 0.000000 2.526972 3.728602 4.343017 5.622092 6.339267 5.915723 4.711596 4.811666 6.725099 6.255576 4.113204 3.438488 4.060851 4.830122 1.398709 2.400534 2.775023 2.415488 1.397121 0.000000 2.713264 3.995386 4.407775 5.750289 6.643147 6.357600 5.167637 5.374079 7.248125 6.271012 3.944462 3.514465 4.450615 5.369407 2.153202 3.390479 3.861960 3.392905 2.141452 1.087001 0.000000 4.673218 5.812797 6.293589 7.496834 8.248739 7.877880 6.735383 6.778299 8.644989 8.012479 5.937966 5.449011 5.908654 6.500911 3.414196 3.876083 3.413020 2.170108 1.083452 2.146283 2.446808 0.000000 4.727474 5.111558 6.031934 6.786790 6.776248 5.957241 5.084764 4.741218 6.253880 7.619934 6.418587 5.430224 4.928687 4.838890 3.420342 2.158268 1.085662 2.147431 3.396871 3.860586 4.947461 4.304052 0.000000 2.794476 2.859840 4.000003 4.760416 4.665100 3.698997 2.662299 2.316964 4.094340 5.732926 4.612733 3.482170 3.038213 3.174377 2.163435 1.084267 2.133194 3.396623 3.876878 3.391020 4.298492 4.960104 2.468241 0.000000 5.770336 4.251670 3.712772 2.444727 1.383468 2.443373 3.715197 4.565222 2.701605 2.705090 4.576604 6.627753 6.883940 7.285811 6.536782 6.497378 7.569005 8.565177 8.601000 7.658208 7.971186 9.500924 7.817336 5.837948 0.000000 6.624392 5.124966 4.888640 3.760335 2.450727 2.846869 4.236628 4.827641 2.511489 4.140974 5.847106 7.270389 7.267488 7.465357 7.363045 7.132394 8.176344 9.312388 9.497568 8.596775 9.003026 10.462218 8.275388 6.308201 1.456321 0.000000 6.595709 5.127775 4.237769 2.848921 2.450707 3.759872 4.894089 5.840335 4.138193 2.515982 4.846982 7.542447 8.003311 8.523126 7.413467 7.538666 8.587893 9.451204 9.356872 8.390178 8.569890 10.167165 8.911357 7.006947 1.456200 2.500340 0.000000 6.623220 5.173716 5.077040 4.080328 2.789755 2.905531 4.206148 4.682651 2.443668 4.550914 6.055381 7.037406 6.987083 7.154400 7.511184 7.346536 8.482030 9.642947 9.778533 8.792560 9.155288 10.758812 8.617755 6.484921 2.135724 1.101001 3.119461 0.000000 6.590875 5.150118 5.127741 4.153535 2.775392 2.771636 4.102292 4.533435 2.182302 4.684273 6.142642 7.247139 7.062705 7.126056 7.140981 6.708526 7.647563 8.855807 9.194039 8.409690 8.938192 10.194239 7.620590 5.814994 2.113334 1.096249 3.333073 1.778581 0.000000 6.588199 5.181358 4.209578 2.909797 2.792278 4.083757 5.089185 6.056130 4.551709 2.448697 4.705413 7.420805 8.011085 8.618182 7.582704 7.883726 9.023048 9.829530 9.596550 8.520910 8.574991 10.371019 9.445916 7.401376 2.136065 3.117725 1.101056 3.404884 4.081092 0.000000 6.541513 5.151140 4.104504 2.771932 2.773176 4.150530 5.129993 6.135659 4.679489 2.185893 4.554331 7.671435 8.224300 8.805538 7.220154 7.376844 8.330032 9.083782 8.959745 8.069027 8.232136 9.706719 8.681846 6.966569 2.112988 3.334191 1.096179 4.082329 3.964031 1.778571 0.000000 6.566212 7.495915 8.088021 9.114900 9.622414 9.125861 8.094907 7.971963 9.704036 9.683978 7.934438 7.309319 7.338331 7.582953 5.076518 4.815567 3.656437 2.393971 2.839535 4.235156 4.880925 2.556418 3.956891 5.757431 10.757710 11.553212 11.542472 11.955687 11.070585 11.946048 11.050890 0.000000 6.566878 7.440305 7.849478 8.849468 9.477671 9.139148 8.166320 8.188502 9.801254 9.310408 7.585024 7.481584 7.701583 8.078200 5.136354 5.052480 4.030884 2.724248 2.829968 4.167490 4.679473 2.348084 4.457430 6.033360 10.584493 11.486615 11.246960 11.945397 11.070420 11.635209 10.671336 1.097172 0.000000 6.553811 7.657726 8.320192 9.452078 10.004778 9.454222 8.317985 8.138541 10.053531 10.048411 8.116914 7.104357 7.159597 7.429117 5.129084 5.047221 4.026030 2.719588 2.828094 4.163215 4.676585 2.355190 4.455343 6.033285 11.211775 12.014578 12.011706 12.333328 11.573948 12.334083 11.566922 1.097122 1.789894 0.000000 7.625020 6.135844 5.309306 3.920386 3.347892 4.525172 5.768779 6.645447 4.692516 3.586788 5.934319 8.536229 8.910427 9.352406 8.406036 8.436103 9.441622 10.352834 10.333713 9.409540 9.627191 11.157913 9.682140 7.842513 2.086120 2.549838 1.090904 3.226001 3.394470 1.777419 1.764666 12.427265 12.139275 12.940122 0.000000 7.646410 6.134123 5.765165 4.526388 3.348188 3.918636 5.308735 5.915106 3.582357 4.696296 6.656115 8.332837 8.357448 8.549888 8.369540 8.132350 9.128445 10.247869 10.444125 9.568004 9.958278 11.389203 9.193016 7.323146 2.086553 1.090932 2.549330 1.777280 1.764804 3.220800 3.397632 12.438578 12.331317 12.944842 2.123830 0.000000 1.095329 2.109228 2.527550 3.913589 4.782647 4.541519 3.415827 3.834328 5.491498 4.541269 2.254832 2.120884 3.406805 4.502896 2.119935 3.410695 4.542020 4.767749 3.951870 2.561142 2.303858 4.601357 5.513195 3.798781 6.136782 7.144477 6.750158 7.158594 7.240966 6.621119 6.610177 6.781701 6.641941 6.711652 7.822042 8.114152 0.000000 7.560315 8.428698 9.034669 10.001516 10.437937 9.915735 8.934697 8.767059 10.428409 10.572805 8.925418 8.283432 8.202722 8.341930 6.050372 5.634265 4.361959 3.267541 3.905204 5.294066 5.969086 3.640261 4.422197 6.495042 11.522153 12.260249 12.330141 12.697554 11.711503 12.793832 11.825613 1.091000 1.785810 1.786023 13.173145 13.120742 7.829076 0.000000 2.490170 3.850850 4.805062 6.106115 6.635821 5.946173 4.605503 4.408275 6.624367 6.879974 4.758209 1.478501 2.370135 3.376291 2.988439 3.992712 4.930845 5.091536 4.356429 3.246147 3.066746 4.920824 5.829815 4.381530 8.003572 8.717545 8.834265 8.501857 8.695703 8.668292 8.876501 6.932999 7.124284 6.523819 9.860665 9.771627 2.561003 7.933026 0.000000 3.476836 4.911590 5.759984 7.101787 7.724329 7.084048 5.741006 5.543164 7.777550 7.805900 5.558870 2.638091 3.389185 4.260244 3.713731 4.746473 5.465462 5.355558 4.471522 3.552886 3.179745 4.803207 6.394094 5.289217 9.096662 9.854463 9.870528 9.648560 9.837993 9.674907 9.859432 6.870136 7.065486 6.299687 10.914459 10.901752 3.335066 7.866794 1.160028 0.000000 2.604207 3.002734 3.819611 4.802245 5.138224 4.513176 3.461175 3.455517 5.143583 5.593734 4.072724 1.553042 2.478545 3.475724 3.958146 4.791158 6.086833 6.656722 6.097043 4.789048 4.661713 6.831314 6.850006 4.679638 6.387031 6.986713 7.187830 6.575974 7.163225 6.867997 7.467889 8.814328 8.922121 8.605420 8.157106 8.005791 2.781115 9.805463 2.463481 3.450708 0.000000 2.773233 3.179353 3.623479 4.646495 5.246901 4.905619 3.955167 4.200719 5.674929 5.269217 3.615927 2.169861 3.415831 4.487893 4.200686 5.248334 6.524598 6.940004 6.197250 4.823794 4.475220 6.822587 7.379756 5.272996 6.477487 7.251011 7.076096 6.895533 7.548183 6.646717 7.275903 9.002439 8.987628 8.785347 8.086582 8.215518 2.514512 10.038147 2.732665 3.537955 1.093083 0.000000 2.867731 2.695623 3.487370 4.215946 4.328017 3.658286 2.805546 2.863963 4.213324 5.063158 3.989815 2.174587 2.718562 3.530834 4.265987 4.889270 6.251352 7.003572 6.596334 5.305983 5.312117 7.422409 6.908292 4.553450 5.501597 5.994425 6.367097 5.524259 6.198301 6.068402 6.757875 9.275163 9.379621 9.175737 7.284564 7.009075 3.230790 10.233813 3.406497 4.468744 1.090693 1.777111 0.000000 3.557578 4.054035 4.905752 5.840265 6.085013 5.373670 4.353526 4.160712 5.873034 6.624523 5.143929 2.193201 2.746681 3.561265 4.769960 5.541326 6.771878 7.318494 6.767022 5.521324 5.366668 7.457770 7.499744 5.419283 7.280442 7.757212 8.103873 7.235924 7.926304 7.738983 8.454150 9.405959 9.592463 9.099386 9.035537 8.771411 3.732066 10.379971 2.685319 3.475991 1.092345 1.782011 1.782246 0.000000 5.709283 6.505314 7.210936 8.172224 8.528511 7.933724 6.936542 6.750834 8.435144 8.832818 7.226502 6.466784 6.331768 6.481592 4.184464 3.628605 2.343855 1.362885 2.449156 3.696489 4.582282 2.748234 2.532325 4.476577 9.644051 10.341936 10.530932 10.731314 9.802741 10.983128 10.114894 1.426563 2.093121 2.092762 11.384735 11.239476 6.118253 2.018898 6.328034 6.481038 7.986292 8.290577 8.329359 8.606936 0.000000 0.3463145 0.1342788 0.1128654 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= 402 RedAO= T EigKep= 3.90D-04 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 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= 394 395 395 395 395 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1014.25465508363 -1014.25465508 1 1.004530674266e+03 -6.202023223186e+03 2.258779798364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3314271910. IVT= 763192 IEndB= 763192 NGot= 5502926848 MDV= 2221380151 LenX= 2221380151 LenY= 2221218106 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 81003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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= 5502925992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=3313522546. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 81003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 3.15D+02 6.27D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 5.38D+01 1.53D+00. 135 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 9.44D-01 8.04D-02. 135 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 4.61D-03 6.69D-03. 135 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 6.72D-06 1.98D-04. 102 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 5.61D-09 5.86D-06. 9 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 4.61D-12 1.93D-07. 3 vectors produced by pass 7 Test12= 2.69D-14 1.00D-09 XBig12= 4.55D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 789 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.927 8.760 383.514 -20.704 -20.859 276.992 265.727 16.746 412.759 -35.385 -30.059 359.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7415.300S 2024-07-11T18:44:44.000 -10.25389 -10.25278 -10.25230 -10.23672 -10.23155 -10.23045 -10.21267 -10.21263 -10.20876 -10.19946 -10.19652 -10.19508 -10.19436 -10.19157 -10.19149 -10.19124 -10.18959 -10.18512 -10.18439 -1.06603 -0.94673 -0.93792 -0.92169 -0.87576 -0.85042 -0.84021 -0.78132 -0.75592 -0.75029 -0.74672 -0.71900 -0.71650 -0.69230 -0.67951 -0.64170 -0.62017 -0.60503 -0.58718 -0.58663 -0.56933 -0.53567 -0.52414 -0.50140 -0.49156 -0.48599 -0.47200 -0.46667 -0.46149 -0.45705 -0.45426 -0.44396 -0.43781 -0.42605 -0.42157 -0.42030 -0.41657 -0.41314 -0.40476 -0.40198 -0.39253 -0.39084 -0.38486 -0.37975 -0.37844 -0.37550 -0.37140 -0.36159 -0.35874 -0.35560 -0.34685 -0.34529 -0.33660 -0.33090 -0.32789 -0.31746 -0.28444 -0.25645 -0.25237 -0.22362 -0.19230 -0.02303 -0.01004 -0.00237 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0.96093 0.96546 0.96880 0.97416 0.97980 0.99055 0.99308 0.99919 1.01287 1.02946 1.03234 1.04242 1.04644 1.04930 1.06672 1.07960 1.08898 1.10709 1.14457 1.17413 1.17703 1.18320 1.19326 1.20747 1.21898 1.24709 1.25432 1.25793 1.28683 1.29903 1.32186 1.33864 1.34263 1.35340 1.36998 1.38177 1.40151 1.40537 1.42336 1.43171 1.44687 1.44908 1.46571 1.47695 1.48838 1.50386 1.50538 1.51304 1.51633 1.52118 1.52627 1.55338 1.56884 1.57019 1.59486 1.60259 1.60529 1.61795 1.65590 1.67394 1.68400 1.68880 1.71130 1.74285 1.77603 1.78922 1.79524 1.79777 1.82157 1.83055 1.83365 1.84203 1.86001 1.87822 1.89187 1.89455 1.90756 1.91997 1.93220 1.94072 1.94545 1.95795 1.95975 1.96967 1.97312 1.97592 1.98521 1.99008 1.99965 2.01218 2.02914 2.03632 2.04895 2.05677 2.06328 2.06450 2.08347 2.09607 2.10247 2.10313 2.10965 2.13124 2.14685 2.15022 2.15502 2.15565 2.16067 2.17275 2.19938 2.21195 2.22078 2.24074 2.24699 2.25096 2.25960 2.27792 2.29642 2.30603 2.31002 2.31635 2.32214 2.34990 2.35570 2.36577 2.40759 2.42600 2.44162 2.45362 2.49028 2.51604 2.52545 2.54259 2.56183 2.57659 2.58076 2.60136 2.60391 2.63890 2.64800 2.66266 2.66424 2.68726 2.69824 2.70812 2.74466 2.77279 2.78468 2.80176 2.82025 2.82833 2.84294 2.86640 2.89283 2.90808 2.93508 2.96213 2.97908 2.99231 2.99847 3.17287 3.18091 3.21054 3.33605 3.41447 3.42040 4.04523 4.04830 4.06955 4.07981 4.09121 4.11236 4.12800 4.13937 4.17995 4.22344 4.27234 4.27515 4.30467 4.32819 4.34478 4.36193 4.37102 4.42175 4.46579 4.52736 4.56876 4.75865 4.77499 4.97320 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C C C C C H H H H C C N C C C C C C H H H H N C C H H H H C H H H H H H C N C H H H O -0.292425 0.165118 -0.210627 -0.208264 0.362332 -0.216443 -0.219477 0.152247 0.146945 0.145499 0.144323 -0.072132 0.420436 -0.521479 0.155207 -0.186285 -0.193457 0.375923 -0.207510 -0.202887 0.151578 0.158147 0.148791 0.150647 -0.475884 -0.319820 -0.319746 0.158154 0.169672 0.157928 0.169474 -0.228706 0.166266 0.167012 0.171768 0.171771 0.183914 0.180308 0.399749 -0.512896 -0.445285 0.192483 0.197252 0.190993 -0.520615 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 12 13 14 15 16 17 18 19 20 25 26 27 32 39 40 41 45 C C C C C C C C C N C C C C C C N C C C C N C O -0.108510 0.165118 -0.066304 -0.062765 0.362332 -0.069497 -0.067230 -0.072132 0.420436 -0.521479 0.155207 -0.035639 -0.044666 0.375923 -0.049363 -0.051309 -0.475884 0.179777 0.179425 0.284880 0.399749 -0.512896 0.135443 -0.520615 0.00000 1.01358103e+00 2.43938560e+00 1.65286329e+00 2.30926645e+02 8.76027946e+00 3.83513518e+02 -2.07038738e+01 -2.08586759e+01 2.76991844e+02 -3.1128 -0.0003 0.0000 0.0003 6.9331 7.6555 21.8310 30.9857 42.5252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7420 30.9545 42.4987 51.3450 58.8642 81.8952 89.1876 90.2189 96.5369 130.9465 139.5839 148.5011 158.8709 182.1652 186.2533 223.5048 238.8134 242.2509 250.7857 261.1444 276.2438 301.6392 311.5257 336.3329 364.1403 402.8299 427.1874 430.1640 437.1357 464.8843 475.7556 488.9101 518.6130 533.4167 546.3461 569.3078 591.4566 597.7419 631.4839 646.9564 650.8459 717.9412 728.0443 758.4346 773.9240 787.0645 820.5457 825.0630 827.8012 841.4088 850.9694 888.1178 913.0713 951.3811 953.7380 959.3341 964.2440 967.5192 970.5194 1026.7600 1031.4622 1061.6395 1077.8483 1088.5587 1152.2243 1154.1833 1156.0812 1159.6965 1176.0313 1183.7730 1191.1733 1202.4131 1215.2750 1219.6596 1224.0728 1237.0302 1259.8111 1280.3254 1288.2334 1305.7966 1341.1408 1353.9951 1374.0934 1383.9890 1393.8503 1411.0961 1441.9771 1469.7922 1474.3494 1485.8959 1498.4632 1509.1681 1510.3996 1511.1227 1514.9183 1515.7935 1518.3861 1526.8724 1534.9001 1551.3649 1563.0214 1575.0991 1607.0069 1629.0759 1667.1957 1671.4813 2361.5169 2365.1784 3001.8408 3009.8598 3033.8702 3069.0854 3075.8165 3076.6306 3082.6680 3097.7185 3150.2405 3160.4892 3162.8948 3163.8558 3176.4153 3180.9462 3189.0912 3207.0899 3210.9481 3227.9054 3234.1159 3234.2820 3236.6831 4.2782 3.8119 3.3398 5.6483 5.3027 2.9470 4.9982 3.5243 3.6824 10.6668 2.5184 5.7517 3.9438 3.8092 3.9357 1.4540 1.5842 1.9708 2.1354 1.7614 1.5007 2.6642 3.5567 3.4988 4.6203 6.0182 3.1686 3.1725 3.5112 6.1487 4.8202 3.7087 6.6931 2.8755 2.8383 3.3423 3.9175 11.6589 5.6462 6.8194 6.9981 4.3406 3.9319 5.1521 4.1243 4.6296 1.2546 1.2731 2.4350 2.1825 2.5134 4.6946 2.6646 1.3664 1.4163 1.4556 1.4192 1.8636 2.4522 2.9376 2.9716 6.2345 5.6382 1.5504 1.2357 1.3759 1.5771 1.6735 1.7575 1.2704 1.8435 2.2125 1.7373 1.6363 1.2322 1.6638 1.3232 3.0536 3.6014 2.2433 2.2019 1.9431 2.5145 1.6745 3.1817 1.5525 1.1792 1.4417 2.0606 2.0032 1.1894 1.1766 1.0664 1.0466 1.0524 1.0455 1.0499 1.0650 1.0831 1.0670 2.2937 2.3556 5.4736 6.2364 5.5088 5.3029 12.7015 12.6974 1.0481 1.0530 1.0337 1.0845 1.0911 1.0918 1.0340 1.1074 1.0986 1.0962 1.1056 1.1015 1.0897 1.1043 1.0896 1.0885 1.0883 1.0924 1.0915 1.0906 1.0916 0.0012 0.0022 0.0036 0.0088 0.0108 0.0116 0.0234 0.0169 0.0202 0.1078 0.0289 0.0747 0.0586 0.0745 0.0804 0.0428 0.0532 0.0681 0.0791 0.0708 0.0675 0.1428 0.2034 0.2332 0.3610 0.5754 0.3407 0.3459 0.3953 0.7829 0.6428 0.5223 1.0606 0.4821 0.4992 0.6382 0.8074 2.4543 1.3266 1.6817 1.7466 1.3182 1.2279 1.7461 1.4554 1.6897 0.4977 0.5106 0.9831 0.9104 1.0723 2.1817 1.3089 0.7287 0.7590 0.7893 0.7774 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