Gaussian 09 GINC-KIMIK2172 EGARCIAP Opt freq EM64L-G09RevD.01 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 40 40 (6D, 7F) 6-31G(d) UB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 232.19529999999992 0 2 AuxInfo=1/0/N:21,22,29,30,3,4,13,14,5,7,15,17,1,2,12,9,19,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCHHHHNNCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;;s21;s21;s22;s22;s9s21s22;s19;s28;s28;s29;s29;s30;s30;s15;s21;s22;s30;s29;s1;/rC:-.0178,.0018,1.9228;.0234,-1.2502,1.2275;.6526,-1.3933,-.0432;-.5579,-2.4286,1.7766;.6959,-2.5951,-.7073;1.1746,-.5446,-.4718;-.5416,-3.6312,1.1114;-1.0896,-2.3645,2.7197;.0944,-3.7691,-.1596;1.2493,-2.6456,-1.6359;-1.0679,-4.467,1.5535;-.0155,1.251,1.2203;.5249,2.4347,1.8008;-.5707,1.388,-.0836;.5418,3.6351,1.1331;.9914,2.3778,2.7782;-.5814,2.5893,-.7525;-1.0686,.5376,-.5371;-.0082,3.7643,-.1786;-1.0886,2.6384,-1.7069;-.3079,-6.2255,-.2012;.347,-5.0971,-2.2581;-1.3322,-6.4477,-.5313;-.2995,-6.1494,.8853;-.6323,-5.2734,-2.7254;.7604,-4.1847,-2.6817;.1457,-4.9675,-.8076;.0206,4.9491,-.8539;-.4087,5.0786,-2.2521;.1387,6.2554,-.1889;-1.4544,5.4146,-2.2895;-.3306,4.12,-2.7636;-.8671,6.6908,-.1034;.5447,6.1507,.8146;1.025,4.4773,1.6107;.3483,-7.0224,-.4826;.9929,-5.9221,-2.4751;.7593,6.9137,-.7602;.2192,5.7779,-2.7635;-.053,.0043,2.9922; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-48642.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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 1 1 1 1 14 14 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 1 1 1 1 2 2 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 22 22 22 22 28 28 29 29 29 30 30 30 2 12 40 3 4 5 6 7 8 9 10 9 11 27 13 14 15 16 17 18 19 35 19 20 28 23 24 27 36 25 26 27 37 29 30 31 32 39 33 34 38 1.4327 1.4332 1.07 1.4251 1.4241 1.3738 1.0847 1.3745 1.0845 1.4283 1.0822 1.428 1.082 1.3633 1.4249 1.4238 1.3737 1.0845 1.375 1.0848 1.4282 1.0821 1.4278 1.082 1.364 1.0989 1.0893 1.4683 1.07 1.0993 1.0876 1.4701 1.07 1.4684 1.4706 1.099 1.0894 1.07 1.0994 1.0875 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 23 23 23 24 24 27 25 25 25 26 26 27 9 9 21 19 19 29 28 28 28 31 31 32 28 28 28 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 12 40 40 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 27 27 13 14 14 15 16 16 17 18 18 19 35 35 19 20 20 17 28 28 24 27 36 27 36 36 26 27 37 27 37 37 21 22 22 29 30 30 31 32 39 32 39 39 33 34 38 34 38 38 121.5807 119.2116 119.2077 122.2219 121.6135 116.1631 122.1965 119.0955 118.5712 122.1786 119.1167 118.5754 121.3615 118.1477 120.4003 121.3703 118.1858 120.377 116.7104 121.6311 121.6485 121.6673 122.1537 116.1707 122.1802 119.1264 118.5947 122.181 119.1018 118.5551 121.3832 118.1052 120.457 121.3596 118.1911 120.356 116.695 121.6793 121.6243 108.7175 109.7024 110.0037 110.4726 108.0337 109.8834 107.9202 108.1531 109.1394 111.2489 109.7733 110.5312 123.0376 123.4752 111.9784 122.8105 123.3259 112.07 109.7277 110.3972 109.9496 108.7404 110.0202 107.9765 108.2656 111.2072 110.5883 107.9307 109.1792 109.6 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 12 12 40 40 2 2 40 40 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 35 35 14 14 20 20 15 15 17 17 23 23 24 24 36 36 25 25 26 26 37 37 19 19 19 30 30 30 19 19 19 29 29 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 28 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 27 27 27 27 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 28 28 28 28 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 27 7 27 5 27 5 27 21 22 21 22 15 16 15 16 17 18 17 18 19 35 19 35 19 20 19 20 17 28 17 28 15 28 15 28 29 30 29 30 9 22 9 22 9 22 9 21 9 21 9 21 31 32 39 31 32 39 33 34 38 33 34 38 29.141 -151.3043 -150.9753 28.5793 -151.6095 29.4821 28.5069 -150.4016 179.7654 4.079 0.1879 -175.4984 179.0634 3.2574 -1.3564 -177.1623 0.7012 -175.8516 176.4093 -0.1435 1.639 -175.3963 177.4667 0.4314 -0.4604 -179.3314 176.0155 -2.8556 -0.6916 178.1792 176.2794 -4.8498 171.9454 -23.2001 -6.8699 157.9846 179.4931 3.158 -1.5366 -177.8717 179.3018 3.9994 0.337 -174.9654 1.1694 -176.1541 177.5232 0.1998 1.2329 -175.2663 176.5599 0.0607 0.4131 -179.1542 177.6742 -1.8931 -1.5957 177.9719 174.8285 -5.6039 173.443 -23.0292 -6.103 157.4248 97.3967 -69.0109 -22.4401 171.1522 -141.5456 52.0467 -100.0015 66.3366 18.3531 -175.3088 140.5767 -53.0852 95.7638 -24.0701 -143.0998 -69.4237 170.7423 51.7127 -98.2596 20.153 142.1668 66.8389 -174.7485 -52.7346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 0.10000e-02 0.10000e-05 F 40 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= 327 RedAO= T EigKep= 4.22D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Berny optimization. local minimum Step number 33 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00107 0.00206 0.00496 0.00750 0.00965 0.01119 0.01466 0.01649 0.01656 0.01739 0.01752 0.01774 0.01788 0.01957 0.01971 0.01983 0.02028 0.02040 0.02046 0.02086 0.02115 0.02161 0.02191 0.02208 0.02226 0.02406 0.02496 0.02590 0.07025 0.07121 0.07125 0.07171 0.07406 0.07414 0.07579 0.07835 0.14897 0.15798 0.15911 0.15966 0.15969 0.15985 0.15996 0.15999 0.16003 0.16004 0.16006 0.16019 0.16027 0.16057 0.16108 0.16133 0.16158 0.16223 0.16290 0.16675 0.17292 0.21926 0.22001 0.22569 0.22958 0.23518 0.23832 0.24003 0.24116 0.24793 0.25015 0.25645 0.28698 0.32715 0.33656 0.33786 0.33812 0.33854 0.33989 0.34193 0.34728 0.34893 0.34950 0.35192 0.35429 0.35454 0.35521 0.35535 0.35727 0.35755 0.35922 0.35985 0.36086 0.36321 0.36547 0.37229 0.37230 0.37290 0.37332 0.38238 0.38623 0.39188 0.39843 0.40489 0.40770 0.41065 0.41468 0.41623 0.44903 0.46349 0.47323 0.50192 0.50796 0.51939 0.54337 0.56638 0.59394 -2.45997975e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.70514 2.70502 2.05987 2.68646 2.68867 2.61961 2.04864 2.61455 2.05647 2.67986 2.04792 2.68310 2.04780 2.61616 2.68843 2.68638 2.61475 2.05646 2.61972 2.04864 2.68301 2.04779 2.67968 2.04782 2.61853 2.08058 2.07176 2.75140 2.06165 2.08043 2.07195 2.75128 2.06141 2.75165 2.75215 2.08109 2.07076 2.06192 2.08093 2.07103 2.06179 2.27724 2.00285 2.00309 2.19159 2.07980 2.01115 2.13581 2.08872 2.05780 2.14494 2.06922 2.06887 2.12346 2.06164 2.09798 2.11528 2.06775 2.10016 2.03524 2.12381 2.12396 2.08042 2.19114 2.01061 2.14459 2.06972 2.06885 2.13617 2.08785 2.05776 2.11587 2.06685 2.10047 2.12331 2.06106 2.09864 2.03424 2.12363 2.12531 1.88560 1.96294 1.89118 1.93803 1.87795 1.90567 1.88561 1.96201 1.89161 1.93815 1.87813 1.90591 2.08434 2.08282 2.06597 2.08184 2.08151 2.05756 1.96553 1.93447 1.90513 1.88671 1.89169 1.87783 1.96453 1.93628 1.90464 1.88644 1.89168 1.87778 0.29028 -2.89185 -2.85074 0.25032 -2.89525 0.29712 0.24576 -2.84505 3.13252 0.03629 0.03006 -3.06617 -3.13929 0.02189 -0.03415 3.12703 -0.00977 -3.13552 3.08722 -0.03853 0.01775 -3.12226 3.13975 -0.00026 -0.00847 -3.13096 3.11696 -0.00553 0.00461 3.12709 -3.13860 -0.01611 -2.98254 -0.18082 0.17913 2.98085 -3.13858 0.01099 -0.04265 3.10692 3.13175 0.04819 0.03915 -3.04441 0.00305 -3.13901 3.13667 -0.00539 0.00380 -3.11813 3.08831 -0.03362 0.04068 -3.10244 -3.10043 0.03964 -0.04410 3.09902 3.07741 -0.06265 -2.96219 -0.19992 0.17780 2.94007 1.04399 -1.76100 -1.07143 2.40677 -3.13930 0.33890 -1.03210 1.77319 1.08276 -2.39513 -3.13211 -0.32682 1.07039 -1.04571 -3.11096 -1.69704 2.47004 0.40480 -1.04789 1.06847 3.13444 1.71961 -2.44721 -0.38124 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00025 -0.00006 0.00025 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00014 0.00008 -0.00016 0.00006 -0.00002 -0.00033 -0.00003 -0.00033 -0.00004 -0.00034 -0.00013 0.00017 -0.00013 0.00017 -0.00012 0.00018 0.00006 0.00006 0.00004 -0.00016 -0.00016 -0.00017 -0.00003 -0.00003 -0.00002 0.00019 0.00018 0.00020 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00006 0.00003 0.00002 0.00003 0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00030 0.00024 0.00026 0.00019 -0.00001 0.00003 0.00004 0.00007 -0.00002 -0.00002 0.00004 0.00004 0.00002 -0.00001 -0.00004 -0.00006 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00005 0.00002 -0.00003 -0.00006 -0.00001 -0.00008 -0.00004 0.00005 0.00001 0.00010 0.00006 -0.00007 0.00035 -0.00003 0.00039 0.00005 0.00005 0.00002 0.00002 -0.00005 -0.00008 -0.00002 -0.00005 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00003 -0.00006 -0.00005 0.00004 0.00003 0.00003 0.00002 -0.00015 0.00008 -0.00014 0.00009 -0.00008 -0.00051 -0.00009 -0.00051 -0.00012 -0.00055 -0.00019 0.00022 -0.00021 0.00021 -0.00018 0.00024 0.00007 0.00007 0.00005 -0.00016 -0.00016 -0.00017 0.00002 0.00000 0.00003 0.00024 0.00022 0.00026 2.70516 2.70501 2.05988 2.68646 2.68864 2.61960 2.04864 2.61456 2.05647 2.67987 2.04792 2.68309 2.04780 2.61614 2.68840 2.68641 2.61477 2.05646 2.61969 2.04865 2.68299 2.04779 2.67971 2.04782 2.61851 2.08058 2.07177 2.75139 2.06166 2.08043 2.07196 2.75125 2.06142 2.75165 2.75215 2.08109 2.07077 2.06192 2.08093 2.07103 2.06179 2.27720 2.00287 2.00311 2.19155 2.07983 2.01116 2.13580 2.08870 2.05783 2.14494 2.06922 2.06887 2.12346 2.06166 2.09796 2.11528 2.06774 2.10016 2.03524 2.12381 2.12397 2.08046 2.19110 2.01061 2.14459 2.06973 2.06883 2.13617 2.08783 2.05779 2.11588 2.06683 2.10048 2.12332 2.06108 2.09862 2.03424 2.12365 2.12530 1.88560 1.96292 1.89116 1.93806 1.87796 1.90567 1.88559 1.96201 1.89160 1.93817 1.87814 1.90591 2.08437 2.08288 2.06600 2.08186 2.08154 2.05760 1.96552 1.93448 1.90513 1.88671 1.89168 1.87783 1.96452 1.93629 1.90466 1.88643 1.89167 1.87780 0.29057 -2.89162 -2.85048 0.25051 -2.89526 0.29715 0.24579 -2.84498 3.13250 0.03627 0.03010 -3.06613 -3.13928 0.02189 -0.03419 3.12697 -0.00976 -3.13549 3.08723 -0.03850 0.01774 -3.12232 3.13977 -0.00029 -0.00852 -3.13097 3.11688 -0.00557 0.00466 3.12710 -3.13849 -0.01605 -2.98261 -0.18047 0.17910 2.98124 -3.13853 0.01104 -0.04263 3.10694 3.13170 0.04811 0.03913 -3.04446 0.00306 -3.13898 3.13668 -0.00537 0.00379 -3.11813 3.08832 -0.03360 0.04064 -3.10247 -3.10049 0.03959 -0.04406 3.09905 3.07744 -0.06263 -2.96234 -0.19984 0.17766 2.94016 1.04391 -1.76151 -1.07152 2.40626 -3.13942 0.33835 -1.03229 1.77341 1.08255 -2.39493 -3.13229 -0.32658 1.07046 -1.04565 -3.11090 -1.69720 2.46988 0.40462 -1.04788 1.06846 3.13447 1.71985 -2.44699 -0.38098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001223 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.014092e-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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 22 22 22 22 28 28 29 29 29 30 30 30 2 12 40 3 4 5 6 7 8 9 10 9 11 27 13 14 15 16 17 18 19 35 19 20 28 23 24 27 36 25 26 27 37 29 30 31 32 39 33 34 38 1.4315 1.4314 1.09 1.4216 1.4228 1.3862 1.0841 1.3836 1.0882 1.4181 1.0837 1.4198 1.0836 1.3844 1.4227 1.4216 1.3837 1.0882 1.3863 1.0841 1.4198 1.0836 1.418 1.0837 1.3857 1.101 1.0963 1.456 1.091 1.1009 1.0964 1.4559 1.0909 1.4561 1.4564 1.1013 1.0958 1.0911 1.1012 1.0959 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 23 23 23 24 24 27 25 25 25 26 26 27 9 9 21 19 19 29 28 28 28 31 31 32 28 28 28 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 12 40 40 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 27 27 13 14 14 15 16 16 17 18 18 19 35 35 19 20 20 17 28 28 24 27 36 27 36 36 26 27 37 27 37 37 21 22 22 29 30 30 31 32 39 32 39 39 33 34 38 34 38 38 130.4763 114.7551 114.7686 125.5689 119.164 115.2301 122.3729 119.675 117.9032 122.8961 118.5573 118.5373 121.6651 118.1233 120.2054 121.1966 118.4732 120.3302 116.6109 121.6856 121.6941 119.1992 125.5433 115.1995 122.8762 118.5861 118.5362 122.3937 119.6251 117.9011 121.2304 118.4217 120.348 121.657 118.0901 120.2433 116.5535 121.6749 121.7716 108.0369 112.4682 108.3565 111.041 107.5985 109.1868 108.0373 112.4151 108.3815 111.048 107.6087 109.2004 119.4239 119.3368 118.3711 119.2807 119.262 117.8898 112.6167 110.8368 109.1557 108.1007 108.3856 107.5917 112.5595 110.9405 109.1279 108.0852 108.3855 107.589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 12 12 40 40 2 2 40 40 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 35 35 14 14 20 20 15 15 17 17 23 23 24 24 36 36 25 25 26 26 37 37 19 19 19 30 30 30 19 19 19 29 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 27 27 27 27 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 28 28 28 28 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 27 7 27 5 27 5 27 21 22 21 22 15 16 15 16 17 18 17 18 19 35 19 35 19 20 19 20 17 28 17 28 15 28 15 28 29 30 29 30 9 22 9 22 9 22 9 21 9 21 9 21 31 32 39 31 32 39 33 34 38 33 34 16.6316 -165.691 -163.3353 14.3422 -165.8859 17.0238 14.081 -163.0094 179.4804 2.0795 1.7223 -175.6786 -179.8682 1.2542 -1.9565 179.1659 -0.5599 -179.6523 176.8849 -2.2076 1.0169 -178.8926 179.8947 -0.0148 -0.4852 -179.3905 178.5887 -0.3166 0.2639 179.1691 -179.8283 -0.9231 -170.887 -10.3601 10.2633 170.7902 -179.8273 0.6297 -2.4436 178.0134 179.4361 2.7613 2.2432 -174.4317 0.1749 -179.8523 179.7181 -0.3091 0.2175 -178.6556 176.9469 -1.9262 2.3308 -177.7565 -177.6415 2.2712 -2.5265 177.5609 176.3227 -3.5899 -169.721 -11.4546 10.1871 168.4534 59.8163 -100.8978 -61.3881 137.8978 -179.8687 19.4173 -59.135 101.5962 62.0377 -137.231 -179.4565 -18.7252 61.3289 -59.915 -178.2447 -97.2332 141.5229 23.1932 -60.0397 61.2187 179.5901 98.5265 -140.2151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0340370542 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 0 232.19529999999992 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0.000000 1.431497 0.000000 2.537253 1.421613 0.000000 2.461404 1.422781 2.402002 0.000000 3.798966 2.460279 1.386239 2.772995 0.000000 2.800112 2.173070 1.084093 3.396991 2.122141 0.000000 3.750163 2.465118 2.783277 1.383561 2.414706 3.865897 0.000000 2.657028 2.165382 3.394528 1.088237 3.861133 4.309939 2.130044 0.000000 4.321711 2.891886 2.448812 2.442382 1.418119 3.412214 1.419836 3.416867 0.000000 4.659209 3.422921 2.124230 3.856152 1.083712 2.404685 3.409136 4.944354 2.175284 0.000000 4.586953 3.428504 3.866506 2.125582 3.409696 4.949229 1.083647 2.420074 2.178108 4.327596 0.000000 1.431437 2.599705 3.204809 3.831184 4.583144 2.966299 5.043847 4.065660 5.396458 5.234448 5.943574 0.000000 2.461688 3.831727 4.562548 4.906270 5.941584 4.288222 6.210870 4.902567 6.697691 6.597159 7.026862 1.422655 0.000000 2.536871 3.205041 3.243548 4.561053 4.539881 2.650491 5.563025 5.022759 5.596693 4.945598 6.552466 1.421571 2.401453 0.000000 3.750282 5.044037 5.563647 6.210523 6.946762 5.078076 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6.148188 2.781398 2.185360 4.681012 7.307188 8.642615 7.121990 9.584041 9.053652 8.233143 6.284817 9.432984 8.302007 3.327531 1.096430 4.084485 3.950788 1.778111 0.000000 5.705926 4.276285 3.716693 3.711826 2.447467 4.567790 2.449073 4.577104 1.384412 2.701331 2.705361 6.763628 8.075922 6.879168 9.203114 8.315614 8.168674 6.118716 9.285300 8.427289 1.455979 1.455913 2.134791 2.113770 2.134025 2.113875 0.000000 5.706888 6.761059 6.867868 8.076823 8.156976 6.097733 9.202190 8.318819 9.281206 8.408928 10.157155 4.277223 3.712947 3.718154 2.449893 4.577816 2.449498 4.570294 1.385666 2.705072 11.686594 10.850281 11.660883 11.885882 10.486519 10.568450 10.555077 0.000000 6.563212 7.434500 7.321477 8.785792 8.499854 6.464238 9.794542 9.144438 9.706842 8.602028 10.786557 5.152227 4.891497 4.239034 3.765335 5.850529 2.853673 4.832151 2.452341 2.514439 12.087027 11.023015 12.041785 12.406984 10.542476 10.737191 10.899097 1.456109 0.000000 6.533497 7.737036 8.021432 8.975949 9.357297 7.325243 10.190413 9.074000 10.407005 9.688914 11.090864 5.153596 4.236731 4.896474 2.854490 4.847806 3.762755 5.840809 2.452338 4.135719 12.794446 12.114755 12.748869 12.916037 11.794973 11.844556 11.722219 1.456376 2.495043 0.000000 6.586408 7.410087 7.321587 8.706499 8.460233 6.535096 9.687985 9.052173 9.616425 8.583171 10.652147 5.226879 5.097259 4.233014 4.093218 6.074136 2.931953 4.704044 2.802709 2.457369 11.924690 10.911449 11.787202 12.302571 10.347963 10.724195 10.788701 2.136912 1.101267 3.094822 0.000000 6.509761 7.218479 6.908379 8.612440 8.003888 5.963797 9.520155 9.089445 9.286732 7.987731 10.552164 5.150307 5.114373 4.079437 4.147914 6.131229 2.757206 4.520208 2.763557 2.172533 11.673269 10.425653 11.698982 12.031509 9.946522 10.068794 10.416239 2.110964 1.095801 3.340103 1.778603 0.000000 6.530164 7.800182 8.235681 8.947535 9.587418 7.647651 10.207008 8.939431 10.541338 10.008671 11.048629 5.213335 4.218136 5.087577 2.923177 4.720389 4.077317 6.040837 2.793123 4.529100 12.864911 12.358598 12.734520 12.972593 12.018924 12.179621 11.879186 2.136386 3.103537 1.101180 3.363627 4.072867 0.000000 6.478638 7.725384 8.068059 8.937159 9.421326 7.395827 10.178545 8.994266 10.442254 9.786464 11.061680 5.168417 4.092696 5.135081 2.768260 4.540874 4.158430 6.146517 2.773998 4.690864 12.836484 12.220646 12.856429 12.874512 11.996490 11.898770 11.771595 2.112581 3.335468 1.095940 4.066642 3.983917 1.778470 0.000000 4.586803 5.944457 6.556069 7.026255 7.941803 6.103168 8.335611 6.959430 8.787042 8.491749 9.142482 3.427991 2.125115 3.865359 1.083643 2.419303 3.408829 4.947000 2.178252 4.326411 11.095742 10.789981 11.064374 11.060365 10.632391 10.580327 10.157241 2.706264 4.141328 2.519126 4.551463 4.680942 2.467420 2.174075 0.000000 7.561581 6.160882 5.771456 5.308476 4.530267 6.650029 3.926700 5.935368 3.350207 4.694038 3.590538 8.713362 9.992593 8.890097 11.171934 10.141068 10.193867 8.120400 11.306162 10.442072 1.090979 2.548485 1.777356 1.765056 3.234251 3.386087 2.086669 12.590640 12.927589 13.738650 12.763469 12.459669 13.842395 13.791257 12.101341 0.000000 7.581403 6.157886 5.309036 5.765169 3.924485 5.919980 4.531231 6.657090 3.349480 3.586555 4.697151 8.484909 9.846158 8.361035 10.865233 10.193663 9.534237 7.476568 10.761083 9.601925 2.546626 1.090852 3.221710 3.392790 1.777465 1.765151 2.086686 11.938457 12.092911 13.205425 11.967711 11.482258 13.444465 13.308938 11.864867 2.119316 0.000000 7.562301 8.721480 8.914907 9.990994 10.221417 8.156040 11.175840 10.126207 11.324759 10.479572 12.097814 6.161690 5.307817 5.771444 3.925403 5.933948 4.529941 6.647987 3.349943 4.693174 13.726445 12.930423 13.687649 13.884995 12.571913 12.629387 12.615253 2.086328 2.545825 1.091050 3.198173 3.408657 1.777886 1.764693 3.588394 14.647280 14.019131 0.000000 7.583642 8.492945 8.382786 9.845473 9.558444 7.505676 10.869073 10.180750 10.779577 9.632828 11.860699 6.160262 5.767309 5.309462 4.532725 6.659372 3.923871 5.918154 3.350043 3.583933 13.167308 12.065890 13.131202 13.481559 11.582846 11.750017 11.967206 2.086498 1.091120 2.550931 1.778015 1.764666 3.223893 3.397911 4.699265 14.002109 13.132410 2.125856 0.000000 1.090037 2.131702 3.446833 2.608338 4.581056 3.836235 3.986847 2.349495 4.844665 5.525338 4.626796 2.131807 2.608628 3.446136 3.987323 2.348944 4.580975 3.833276 4.846389 5.523483 6.841223 7.214345 6.778873 6.654710 7.280838 7.258070 6.201026 6.205771 7.206362 6.830033 7.239992 7.270287 6.713633 6.682919 4.625895 7.907057 8.183653 7.900563 8.180604 0.000000 1.2653332 0.1201932 0.1110656 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= 322 322 322 322 322 MxSgAt= 40 MxSgA2= 40. 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= 327 RedAO= T EigKep= 3.90D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 320 320 320 320 320 MxSgAt= 40 MxSgA2= 40. 1 0.7772 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 C C C C C H C H C H H C C C C H C H C H C C H H H H N N C C H H H H H H H H H H 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 13 1 1 1 1 14 14 13 13 1 1 1 1 1 1 1 1 1 1 0.06813 -0.02753 0.01838 0.02422 -0.01006 -0.00206 -0.00840 -0.00225 0.01348 0.00104 0.00078 -0.02747 0.02322 0.01922 -0.00880 -0.00213 -0.00974 -0.00217 0.01313 0.00098 -0.00211 -0.00002 0.00169 0.00011 0.00222 0.00024 0.01526 0.01461 -0.00213 -0.00011 0.00175 0.00012 0.00211 0.00025 0.00083 0.00107 0.00043 0.00040 0.00109 -0.00986 76.59317 -30.94839 20.66650 27.23254 -11.30790 -9.19212 -9.44345 -10.05226 15.15789 4.64744 3.49496 -30.88490 26.09977 21.60767 -9.88850 -9.54164 -10.95242 -9.67905 14.76274 4.40098 -2.37414 -0.02095 7.55063 0.48188 9.93226 1.05656 4.92973 4.72185 -2.39250 -0.12111 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0.0026 -0.79 -0.582 1.373 -0.282 -0.208 0.49 -0.264 -0.194 0.458 31 H 1 0.9697 -0.1469 -0.195 0.1345 0.988 -0.0757 0.2038 0.0472 0.9779 -0.0017 -9.0E-4 0.0026 -0.885 -0.487 1.371 -0.316 -0.174 0.489 -0.295 -0.162 0.457 32 H 1 0.916 0.195 0.3507 -0.2924 -0.2739 0.9162 -0.2747 0.9418 0.1939 -0.0014 -0.0012 0.0027 -0.771 -0.66 1.431 -0.275 -0.236 0.511 -0.257 -0.22 0.477 33 H 1 0.969 -0.1552 -0.1925 0.0587 -0.6118 0.7888 0.2402 0.7756 0.5837 -0.0017 -0.001 0.0027 -0.908 -0.526 1.434 -0.324 -0.188 0.512 -0.303 -0.175 0.478 34 H 1 0.9139 -0.1423 -0.3803 0.3343 0.7952 0.5058 0.2304 -0.5894 0.7743 -0.0029 -5.0E-4 0.0034 -1.566 -0.247 1.813 -0.559 -0.088 0.647 -0.522 -0.082 0.605 35 H 1 0.7742 -0.0301 -0.6322 0.6327 0.0655 0.7716 -0.0181 0.9974 -0.0698 -0.0016 -0.0013 0.0029 -0.843 -0.718 1.561 -0.301 -0.256 0.557 -0.281 -0.239 0.521 36 H 1 0.6458 -0.4916 0.5843 0.6984 0.6895 -0.1919 -0.3085 0.532 0.7886 -0.0015 -0.0014 0.0029 -0.822 -0.75 1.572 -0.293 -0.268 0.561 -0.274 -0.25 0.524 37 H 1 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-0.003483091 -0.010570754 -0.001961045 0.000819204 -0.002312577 0.008700684 -0.002398539 0.004908454 -0.009320172 -0.000497259 -0.000972704 0.002869052 0.002028021 0.010826155 0.001818437 0.000842937 -0.000850979 -0.000249342 -0.002041198 -0.013922552 0.008304088 -0.000097945 0.000395430 -0.001076767 -0.011547919 0.025056554 0.003342400 -0.017429754 0.017432765 0.012949008 -0.000784936 -0.004214461 0.001257595 0.000872987 -0.001573286 0.000179845 0.000686915 -0.001588944 -0.004274004 0.001196334 -0.001529540 -0.001231310 0.009356106 -0.025231500 -0.010906808 0.009256093 0.022993883 -0.015392635 -0.011016708 -0.016728082 0.019175476 -0.016387310 -0.021158606 0.007590415 -0.000768456 0.001119552 -0.004320166 0.000834147 0.000692469 -0.001411977 0.000431654 0.004464836 0.000947243 0.001150905 0.002004677 -0.000615810 -0.000123411 0.001344298 0.000311468 0.009493764 -0.012726802 -0.006825965 0.010925445 -0.012507702 -0.003161196 0.010337736 0.009688245 -0.008980896 0.008912074 0.013078390 -0.006666125 -0.000391254 0.000012353 0.012822529 0.025231500 0.008270019 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7775 0.7785 0.7791 0.7796 0.7799 0.7798 0.7798 0.7798 0.7797 0.7797 0.7797 0.7797 0.7796 0.7791 0.7794 0.7791 0.7779 0.7785 0.7781 0.7779 0.7778 0.7778 0.7778 0.7778 0.7778 0.7778 0.7778 0.7778 0.7778 0.7778 0.7778 open 1 1 1 -769.957737652710 -769.957738787824 -0.000001135114 -769.957738800913 -0.000000013089 -769.957738801716 -0.000000000803 -769.957738802120 -0.000000000404 -769.957738802139 -0.000000000019 -769.957738802147 -0.000000000008 -769.957738802 7 0.7778 7.623672428017e+02 -4.358283046195e+03 1.538973933332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=2894256531. IVT= 596907 IEndB= 596907 NGot= 5502926848 MDV= 2626313930 LenX= 2626313930 LenY= 2626206560 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= 53628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7778 (Enter /mnt/data/applications/G09/g09/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C H C H C H H C C C C H C H C H C C H H H H N N C C H H H H H H H H H H 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 13 1 1 1 1 14 14 13 13 1 1 1 1 1 1 1 1 1 1 0.06436 -0.02658 0.01874 0.02021 -0.01142 -0.00251 -0.01155 -0.00232 0.01437 0.00089 0.00092 -0.02663 0.02022 0.01880 -0.01180 -0.00233 -0.01141 -0.00252 0.01428 0.00089 -0.00145 -0.00130 0.00187 0.00124 0.00168 0.00134 0.01569 0.01560 -0.00141 -0.00120 0.00185 0.00106 0.00178 0.00124 0.00093 0.00001 0.00000 0.00000 0.00003 -0.00888 72.34848 -29.87677 21.06695 22.72291 -12.83401 -11.23193 -12.98408 -10.39007 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5668 -0.0135 -2.3310 2.3989 -119.5060 -55.9118 -102.0968 1.0000 -0.5653 0.8893 -27.0011 36.5931 -9.5919 1.0000 -0.5653 0.8893 -1.8201 2.0711 4.7152 -16.5430 -1.1680 -0.5299 0.0279 0.5460 -54.0443 15.6460 -215.1010 -8516.8303 -1128.1930 26.2657 16.6857 81.5759 26.5085 9.8972 -0.5153 -2004.2518 -239.8841 -1869.5332 6.7968 4.5212 2.4332 0 -769.9577388 0.777787 0. 0.750672 5.363E-9 5.24E-6 -20.0746784,27.2060499,-7.1313715,0.7434781,-0.4202778,0.6611539 C01 [X(C17H21N2)] -0.2230122 -0.0052926 -0.9170701 0.000006480 0.000008636 -0.000006114 -0.000002106 -0.000010866 0.000001374 0.000001811 -0.000002435 -0.000002731 0.000005602 0.000007323 -0.000002381 -0.000002704 0.000007447 0.000000201 -0.000002774 0.000001955 -0.000001619 0.000005429 -0.000000102 -0.000001449 0.000008553 0.000000099 0.000002583 -0.000004741 -0.000004500 0.000005269 -0.000003892 -0.000002746 -0.000003398 0.000007642 0.000001474 0.000002102 0.000004563 -0.000003325 0.000015916 0.000003572 -0.000009005 -0.000003251 -0.000002850 0.000012353 -0.000011836 0.000003941 0.000001984 -0.000010197 0.000008984 0.000000914 0.000000199 -0.000003730 -0.000016147 0.000004595 -0.000002027 -0.000001662 0.000002437 0.000001431 0.000010868 0.000005134 -0.000005565 0.000001972 0.000000390 0.000003165 0.000001158 0.000001086 -0.000000002 -0.000003943 0.000001194 0.000001786 0.000000155 0.000002472 0.000003945 -0.000001713 -0.000000623 -0.000007291 -0.000000083 0.000001445 -0.000007890 0.000002661 -0.000005861 -0.000009109 0.000006540 -0.000004778 -0.000009369 -0.000011153 0.000005632 -0.000001587 -0.000002181 -0.000003185 0.000004142 0.000004370 0.000000852 -0.000005723 0.000001378 0.000005433 -0.000007925 -0.000000174 -0.000000337 0.000005080 -0.000001252 0.000001708 0.000002659 0.000000904 -0.000000222 0.000008416 -0.000000275 0.000000952 -0.000001889 -0.000002629 -0.000003093 -0.000006888 -0.000004016 -0.000002649 -0.000003172 0.000003643 -0.000000578 -0.000005859 0.000002721 -0.000000042 0.000009892 -0.000000348 0.000003370 232.19529999999992 AuxInfo=1/0/N:21,22,29,30,3,4,13,14,5,7,15,17,1,2,12,9,19,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCHHHHNNCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;;s21;s21;s22;s22;s9s21s22;s19;s28;s28;s29;s29;s30;s30;s15;s21;s22;s30;s29;s1;/rC:-.0424,.0006,1.4691;.0166,-1.3016,.8774;.4325,-1.588,-.4515;-.3173,-2.4375,1.6665;.4741,-2.8792,-.9542;.771,-.7825,-1.0933;-.2841,-3.7302,1.1746;-.6296,-2.2813,2.6972;.1123,-3.9985,-.1621;.8078,-3.0192,-1.9757;-.5702,-4.5413,1.8338;-.03,1.2976,.8638;.2041,2.441,1.6773;-.2929,1.5729,-.5059;.2288,3.7293,1.1731;.3785,2.2959,2.7416;-.2744,2.8596,-1.0217;-.5704,.7635,-1.1715;.0145,3.9838,-.2072;-.5067,2.9917,-2.0719;-.402,-6.3803,.1195;.381,-5.4959,-2.0849;-1.4769,-6.2436,.3143;.1078,-6.4812,1.0848;-.3998,-5.0231,-2.7004;1.3512,-5.0931,-2.3989;.1655,-5.2892,-.6599;.0825,5.2653,-.7299;-.3634,5.5019,-2.0957;.1296,6.4029,.1782;-1.4287,5.2633,-2.2407;.2192,4.9036,-2.8051;-.7561,6.4601,.83;1.0194,6.3582,.8164;.4162,4.5478,1.8581;-.2677,-7.3168,-.424;.3841,-6.5662,-2.2957;.1878,7.3234,-.4047;-.209,6.5527,-2.3458;-.1067,.005,2.5572; Gaussian 09 GINC-KIMIK2172 EGARCIAP Opt freq EM64L-G09RevD.01 UB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:21,22,29,30,3,4,13,14,5,7,15,17,1,2,12,9,19,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCHHHHNNCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;;s21;s21;s22;s22;s9s21s22;s19;s28;s28;s29;s29;s30;s30;s15;s21;s22;s30;s29;s1;/rC:-.0424,.0006,1.4691;.0166,-1.3016,.8774;.4325,-1.588,-.4515;-.3173,-2.4375,1.6665;.4741,-2.8792,-.9542;.771,-.7825,-1.0933;-.2841,-3.7302,1.1746;-.6296,-2.2813,2.6972;.1123,-3.9985,-.1621;.8078,-3.0192,-1.9757;-.5702,-4.5413,1.8338;-.03,1.2976,.8638;.2041,2.441,1.6773;-.2929,1.5729,-.5059;.2288,3.7293,1.1731;.3785,2.2959,2.7416;-.2744,2.8596,-1.0217;-.5704,.7635,-1.1715;.0145,3.9838,-.2072;-.5067,2.9917,-2.0719;-.402,-6.3803,.1195;.381,-5.4959,-2.0848;-1.4769,-6.2436,.3143;.1078,-6.4812,1.0848;-.3998,-5.0231,-2.7004;1.3512,-5.0931,-2.3989;.1655,-5.2892,-.6599;.0825,5.2653,-.7299;-.3634,5.5019,-2.0957;.1296,6.4029,.1782;-1.4287,5.2633,-2.2407;.2192,4.9036,-2.8051;-.7561,6.4601,.83;1.0194,6.3582,.8164;.4162,4.5478,1.8581;-.2677,-7.3168,-.424;.3841,-6.5662,-2.2957;.1878,7.3234,-.4047;-.209,6.5527,-2.3458;-.1067,.005,2.5572; 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 1 1 1 1 14 14 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 1 1 1 1 2 2 0 0 1 1 1 1 1 1 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-48643.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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 22 22 22 22 28 28 29 29 29 30 30 30 2 12 40 3 4 5 6 7 8 9 10 9 11 27 13 14 15 16 17 18 19 35 19 20 28 23 24 27 36 25 26 27 37 29 30 31 32 39 33 34 38 1.4315 1.4314 1.09 1.4216 1.4228 1.3862 1.0841 1.3836 1.0882 1.4181 1.0837 1.4198 1.0836 1.3844 1.4227 1.4216 1.3837 1.0882 1.3863 1.0841 1.4198 1.0836 1.418 1.0837 1.3857 1.101 1.0963 1.456 1.091 1.1009 1.0964 1.4559 1.0909 1.4561 1.4564 1.1013 1.0958 1.0911 1.1012 1.0959 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 23 23 23 24 24 27 25 25 25 26 26 27 9 9 21 19 19 29 28 28 28 31 31 32 28 28 28 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 12 40 40 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 27 27 13 14 14 15 16 16 17 18 18 19 35 35 19 20 20 17 28 28 24 27 36 27 36 36 26 27 37 27 37 37 21 22 22 29 30 30 31 32 39 32 39 39 33 34 38 34 38 38 130.4763 114.7551 114.7686 125.5689 119.164 115.2301 122.3729 119.675 117.9032 122.8961 118.5573 118.5373 121.6651 118.1233 120.2054 121.1966 118.4732 120.3302 116.6109 121.6856 121.6941 119.1992 125.5433 115.1995 122.8762 118.5861 118.5362 122.3937 119.6251 117.9011 121.2304 118.4217 120.348 121.657 118.0901 120.2433 116.5535 121.6749 121.7716 108.0369 112.4682 108.3565 111.041 107.5985 109.1868 108.0373 112.4151 108.3815 111.048 107.6087 109.2004 119.4239 119.3368 118.3711 119.2807 119.262 117.8898 112.6167 110.8368 109.1557 108.1007 108.3856 107.5917 112.5595 110.9405 109.1279 108.0852 108.3855 107.589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 12 12 40 40 2 2 40 40 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 35 35 14 14 20 20 15 15 17 17 23 23 24 24 36 36 25 25 26 26 37 37 19 19 19 30 30 30 19 19 19 29 29 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 28 28 28 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 27 27 27 27 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 28 28 28 28 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 27 7 27 5 27 5 27 21 22 21 22 15 16 15 16 17 18 17 18 19 35 19 35 19 20 19 20 17 28 17 28 15 28 15 28 29 30 29 30 9 22 9 22 9 22 9 21 9 21 9 21 31 32 39 31 32 39 33 34 38 33 34 38 16.6316 -165.691 -163.3353 14.3422 -165.8859 17.0238 14.081 -163.0094 179.4804 2.0795 1.7223 -175.6786 -179.8682 1.2542 -1.9565 179.1659 -0.5599 -179.6523 176.8849 -2.2076 1.0169 -178.8926 179.8947 -0.0148 -0.4852 -179.3905 178.5887 -0.3166 0.2639 179.1691 -179.8283 -0.9231 -170.887 -10.3601 10.2633 170.7902 -179.8273 0.6297 -2.4436 178.0134 179.4361 2.7613 2.2432 -174.4317 0.1749 -179.8523 179.7181 -0.3091 0.2175 -178.6556 176.9469 -1.9262 2.3308 -177.7565 -177.6415 2.2712 -2.5265 177.5609 176.3227 -3.5899 -169.721 -11.4546 10.1871 168.4534 59.8163 -100.8978 -61.3881 137.8978 -179.8687 19.4173 -59.135 101.5962 62.0377 -137.231 -179.4565 -18.7252 61.3289 -59.915 -178.2447 -97.2332 141.5229 23.1932 -60.0397 61.2187 179.5901 98.5265 -140.2151 -21.8436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00105 0.00132 0.00193 0.00510 0.00535 0.00730 0.01059 0.01229 0.01277 0.01279 0.01312 0.01566 0.01689 0.01732 0.01756 0.01801 0.02074 0.02100 0.02117 0.02140 0.02397 0.02418 0.02488 0.02496 0.02576 0.02589 0.02722 0.02727 0.06407 0.06412 0.06429 0.06431 0.06511 0.06526 0.06586 0.06594 0.11860 0.11984 0.12139 0.12304 0.12315 0.12437 0.12875 0.12886 0.13129 0.13260 0.13437 0.13510 0.13629 0.16537 0.16613 0.17178 0.17201 0.17244 0.17281 0.18193 0.18288 0.18519 0.18612 0.18671 0.18783 0.19405 0.19593 0.19800 0.20218 0.20880 0.20930 0.23874 0.24089 0.27723 0.28634 0.29859 0.31816 0.31959 0.32004 0.32028 0.32671 0.33112 0.33221 0.33293 0.33440 0.34095 0.34800 0.34857 0.35155 0.35474 0.35523 0.35578 0.35607 0.35728 0.35873 0.36036 0.36495 0.36662 0.36735 0.36777 0.37416 0.37556 0.39184 0.39303 0.40785 0.40815 0.41453 0.41520 0.43156 0.44355 0.49927 0.50134 0.51132 0.51461 0.52663 0.53270 0.53619 Angle between quadratic step and forces= 77.69 degrees. 1 2 0.00054373 0.00000032 0.00000018 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.70514 2.70502 2.05987 2.68646 2.68867 2.61961 2.04864 2.61455 2.05647 2.67986 2.04792 2.68310 2.04780 2.61616 2.68843 2.68638 2.61475 2.05646 2.61972 2.04864 2.68301 2.04779 2.67968 2.04782 2.61853 2.08058 2.07176 2.75140 2.06165 2.08043 2.07195 2.75128 2.06141 2.75165 2.75215 2.08109 2.07076 2.06192 2.08093 2.07103 2.06179 2.27724 2.00285 2.00309 2.19159 2.07980 2.01115 2.13581 2.08872 2.05780 2.14494 2.06922 2.06887 2.12346 2.06164 2.09798 2.11528 2.06775 2.10016 2.03524 2.12381 2.12396 2.08042 2.19114 2.01061 2.14459 2.06972 2.06885 2.13617 2.08785 2.05776 2.11587 2.06685 2.10047 2.12331 2.06106 2.09864 2.03424 2.12363 2.12531 1.88560 1.96294 1.89118 1.93803 1.87795 1.90567 1.88561 1.96201 1.89161 1.93815 1.87813 1.90591 2.08434 2.08282 2.06597 2.08184 2.08151 2.05756 1.96553 1.93447 1.90513 1.88671 1.89169 1.87783 1.96453 1.93628 1.90464 1.88644 1.89168 1.87778 0.29028 -2.89185 -2.85074 0.25032 -2.89525 0.29712 0.24576 -2.84505 3.13252 0.03629 0.03006 -3.06617 -3.13929 0.02189 -0.03415 3.12703 -0.00977 -3.13552 3.08722 -0.03853 0.01775 -3.12226 3.13975 -0.00026 -0.00847 -3.13096 3.11696 -0.00553 0.00461 3.12709 -3.13860 -0.01611 -2.98254 -0.18082 0.17913 2.98085 -3.13858 0.01099 -0.04265 3.10692 3.13175 0.04819 0.03915 -3.04441 0.00305 -3.13901 3.13667 -0.00539 0.00380 -3.11813 3.08831 -0.03362 0.04068 -3.10244 -3.10043 0.03964 -0.04410 3.09902 3.07741 -0.06265 -2.96219 -0.19992 0.17780 2.94007 1.04399 -1.76100 -1.07143 2.40677 -3.13930 0.33890 -1.03210 1.77319 1.08276 -2.39513 -3.13211 -0.32682 1.07039 -1.04571 -3.11096 -1.69704 2.47004 0.40480 -1.04789 1.06847 3.13444 1.71961 -2.44721 -0.38124 0.00000 -0.00001 0.00000 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0.00000 -0.00002 0.00001 -0.00007 0.00006 0.00003 -0.00003 -0.00002 0.00004 0.00031 0.00024 0.00026 0.00018 -0.00010 -0.00010 -0.00004 -0.00004 -0.00003 -0.00003 0.00004 0.00005 0.00003 -0.00003 -0.00004 -0.00010 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00012 0.00003 -0.00006 -0.00009 -0.00008 -0.00008 -0.00007 0.00009 0.00008 0.00018 0.00017 -0.00019 0.00123 -0.00018 0.00124 0.00003 0.00006 0.00003 0.00006 -0.00004 -0.00005 -0.00004 -0.00005 0.00003 0.00010 0.00000 0.00006 0.00000 0.00004 0.00000 0.00005 -0.00007 -0.00008 -0.00014 -0.00014 0.00006 0.00006 0.00002 0.00002 -0.00088 -0.00015 -0.00088 -0.00015 -0.00057 -0.00197 -0.00057 -0.00197 -0.00068 -0.00208 -0.00067 0.00072 -0.00070 0.00068 -0.00064 0.00074 0.00056 0.00057 0.00055 -0.00014 -0.00014 -0.00016 0.00052 0.00047 0.00058 0.00123 0.00119 0.00129 0.00003 -0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00007 -0.00001 0.00004 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00006 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00009 -0.00005 0.00009 0.00004 0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00001 0.00009 0.00015 0.00018 0.00008 0.00004 0.00011 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00007 0.00006 0.00003 -0.00003 -0.00002 0.00004 0.00031 0.00024 0.00026 0.00018 -0.00010 -0.00010 -0.00004 -0.00004 -0.00003 -0.00003 0.00004 0.00005 0.00003 -0.00003 -0.00004 -0.00010 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00012 0.00003 -0.00006 -0.00009 -0.00008 -0.00008 -0.00007 0.00009 0.00008 0.00018 0.00017 -0.00019 0.00123 -0.00018 0.00124 0.00003 0.00006 0.00003 0.00006 -0.00004 -0.00005 -0.00004 -0.00005 0.00003 0.00010 0.00000 0.00006 0.00000 0.00004 0.00000 0.00005 -0.00007 -0.00008 -0.00014 -0.00014 0.00006 0.00006 0.00002 0.00002 -0.00088 -0.00015 -0.00088 -0.00015 -0.00057 -0.00197 -0.00057 -0.00197 -0.00068 -0.00208 -0.00067 0.00072 -0.00070 0.00068 -0.00064 0.00074 0.00056 0.00057 0.00055 -0.00014 -0.00014 -0.00016 0.00052 0.00047 0.00058 0.00123 0.00119 0.00129 2.70517 2.70499 2.05988 2.68646 2.68864 2.61960 2.04864 2.61456 2.05647 2.67988 2.04792 2.68310 2.04780 2.61609 2.68841 2.68642 2.61476 2.05646 2.61969 2.04865 2.68300 2.04780 2.67971 2.04783 2.61847 2.08056 2.07180 2.75138 2.06165 2.08042 2.07197 2.75124 2.06142 2.75163 2.75217 2.08109 2.07077 2.06192 2.08091 2.07105 2.06179 2.27722 2.00286 2.00310 2.19156 2.07982 2.01116 2.13581 2.08870 2.05782 2.14494 2.06922 2.06887 2.12345 2.06167 2.09796 2.11527 2.06776 2.10016 2.03525 2.12382 2.12396 2.08045 2.19112 2.01060 2.14460 2.06973 2.06883 2.13618 2.08783 2.05778 2.11588 2.06684 2.10047 2.12332 2.06108 2.09862 2.03424 2.12361 2.12533 1.88559 1.96286 1.89113 1.93813 1.87798 1.90568 1.88557 1.96200 1.89160 1.93817 1.87816 1.90592 2.08443 2.08297 2.06615 2.08192 2.08156 2.05768 1.96554 1.93446 1.90514 1.88671 1.89167 1.87784 1.96446 1.93634 1.90467 1.88641 1.89166 1.87782 0.29059 -2.89162 -2.85048 0.25050 -2.89535 0.29703 0.24572 -2.84509 3.13249 0.03627 0.03010 -3.06612 -3.13926 0.02186 -0.03419 3.12694 -0.00975 -3.13551 3.08724 -0.03852 0.01772 -3.12238 3.13978 -0.00032 -0.00856 -3.13104 3.11688 -0.00560 0.00470 3.12717 -3.13841 -0.01594 -2.98273 -0.17959 0.17895 2.98209 -3.13855 0.01105 -0.04262 3.10698 3.13171 0.04814 0.03911 -3.04446 0.00308 -3.13892 3.13667 -0.00533 0.00379 -3.11809 3.08831 -0.03357 0.04061 -3.10251 -3.10057 0.03950 -0.04404 3.09909 3.07743 -0.06263 -2.96307 -0.20007 0.17692 2.93992 1.04342 -1.76297 -1.07199 2.40480 -3.13998 0.33682 -1.03277 1.77391 1.08206 -2.39445 -3.13275 -0.32607 1.07095 -1.04515 -3.11041 -1.69718 2.46990 0.40464 -1.04737 1.06894 3.13501 1.72084 -2.44603 -0.37995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002726 0.000544 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.908751e-08 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 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 -0.0339149550 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.431497 0.000000 2.537253 1.421613 0.000000 2.461404 1.422781 2.402002 0.000000 3.798966 2.460279 1.386239 2.772995 0.000000 2.800112 2.173070 1.084093 3.396991 2.122141 0.000000 3.750163 2.465118 2.783277 1.383561 2.414706 3.865897 0.000000 2.657028 2.165382 3.394528 1.088237 3.861133 4.309939 2.130044 0.000000 4.321711 2.891886 2.448812 2.442382 1.418119 3.412214 1.419836 3.416867 0.000000 4.659209 3.422921 2.124230 3.856152 1.083712 2.404685 3.409136 4.944354 2.175284 0.000000 4.586953 3.428504 3.866506 2.125582 3.409696 4.949229 1.083647 2.420074 2.178108 4.327596 0.000000 1.431437 2.599705 3.204809 3.831184 4.583144 2.966299 5.043847 4.065660 5.396458 5.234448 5.943574 0.000000 2.461688 3.831727 4.562548 4.906270 5.941584 4.288222 6.210870 4.902567 6.697691 6.597159 7.026862 1.422655 0.000000 2.536871 3.205041 3.243548 4.561053 4.539881 2.650491 5.563025 5.022759 5.596693 4.945598 6.552466 1.421571 2.401453 0.000000 3.750282 5.044037 5.563647 6.210523 6.946762 5.078076 7.477103 6.259932 7.843136 7.469371 8.335332 2.464866 1.383666 2.782271 0.000000 2.658007 4.067938 5.028248 4.903534 6.360010 4.933265 6.261658 4.687076 6.936979 7.119492 6.962149 2.165579 1.088230 3.394094 2.130120 0.000000 3.798917 4.583300 4.539349 5.940270 5.787751 3.789846 6.946130 6.354886 6.922517 6.053142 7.938140 2.460539 2.772856 1.386298 2.413838 3.860899 0.000000 2.798886 2.967722 2.655900 4.285396 3.795684 2.048349 5.077345 4.923530 4.915421 4.105410 6.096936 2.172498 3.395556 1.084096 3.864180 4.308299 2.122174 0.000000 4.321964 5.395543 5.592798 6.697275 6.918812 4.906679 7.842466 6.935523 7.983013 7.266249 8.785492 2.892118 2.442838 2.448684 1.419789 3.417163 1.418024 3.412113 0.000000 4.658422 5.234936 4.947874 6.594469 6.056269 4.103071 7.468116 7.110779 7.272748 6.153651 8.485515 3.422713 3.855496 2.123879 3.408040 4.943430 1.083660 2.404065 2.175558 0.000000 6.531958 5.152000 4.897825 4.236346 3.765380 5.846519 2.854879 4.847549 2.452945 4.141341 2.519754 7.722925 8.978315 7.978543 10.183921 9.097332 9.310965 7.261479 10.377633 9.625357 0.000000 6.559040 5.147824 4.235846 4.890223 2.852058 4.832318 3.766160 5.850049 2.451798 2.515637 4.143865 7.417265 8.785213 7.274315 9.784762 9.165529 8.448307 6.396826 9.670833 8.533915 2.500822 0.000000 6.510041 5.193340 5.089864 4.202342 4.090776 6.071027 2.912034 4.700638 2.791610 4.567366 2.455315 7.698401 8.950173 7.948103 10.154067 9.069562 9.278908 7.219998 10.348697 9.587754 1.100998 3.125154 0.000000 6.494898 5.184567 5.138978 4.107437 4.155265 6.136666 2.780251 4.558857 2.778271 4.673599 2.187246 7.783227 8.942400 8.219495 10.211604 8.936210 9.582985 7.618185 10.544883 10.003907 1.096329 3.330464 1.778093 0.000000 6.538333 5.179179 4.189330 5.075648 2.899860 4.683615 4.086619 6.058423 2.784766 2.449337 4.562869 7.265822 8.674233 6.952347 9.591853 9.153643 8.060437 5.987607 9.354815 8.040136 3.129462 1.100914 3.426073 4.087944 0.000000 6.545932 5.185670 4.113686 5.134575 2.785321 4.541201 4.159513 6.148188 2.781398 2.185360 4.681012 7.307188 8.642615 7.121990 9.584041 9.053652 8.233143 6.284817 9.432984 8.302007 3.327531 1.096430 4.084485 3.950788 1.778111 0.000000 5.705926 4.276285 3.716693 3.711826 2.447467 4.567790 2.449073 4.577104 1.384412 2.701331 2.705361 6.763628 8.075922 6.879168 9.203114 8.315614 8.168674 6.118716 9.285300 8.427289 1.455979 1.455913 2.134791 2.113770 2.134025 2.113875 0.000000 5.706888 6.761059 6.867868 8.076823 8.156976 6.097733 9.202190 8.318819 9.281206 8.408928 10.157155 4.277223 3.712947 3.718154 2.449893 4.577816 2.449498 4.570294 1.385666 2.705072 11.686594 10.850281 11.660883 11.885882 10.486519 10.568450 10.555077 0.000000 6.563212 7.434500 7.321477 8.785792 8.499854 6.464238 9.794542 9.144438 9.706842 8.602028 10.786557 5.152227 4.891497 4.239034 3.765335 5.850529 2.853673 4.832151 2.452341 2.514439 12.087027 11.023015 12.041785 12.406984 10.542476 10.737191 10.899097 1.456109 0.000000 6.533497 7.737036 8.021432 8.975949 9.357297 7.325243 10.190413 9.074000 10.407005 9.688914 11.090864 5.153596 4.236731 4.896474 2.854490 4.847806 3.762755 5.840809 2.452338 4.135719 12.794446 12.114755 12.748869 12.916037 11.794973 11.844556 11.722219 1.456376 2.495043 0.000000 6.586408 7.410087 7.321587 8.706499 8.460233 6.535096 9.687985 9.052173 9.616425 8.583171 10.652147 5.226879 5.097259 4.233014 4.093218 6.074136 2.931953 4.704044 2.802709 2.457369 11.924690 10.911449 11.787202 12.302571 10.347963 10.724195 10.788701 2.136912 1.101267 3.094822 0.000000 6.509761 7.218479 6.908379 8.612440 8.003888 5.963797 9.520155 9.089445 9.286732 7.987731 10.552164 5.150307 5.114373 4.079437 4.147914 6.131229 2.757206 4.520208 2.763557 2.172533 11.673269 10.425653 11.698982 12.031509 9.946522 10.068794 10.416239 2.110964 1.095801 3.340103 1.778603 0.000000 6.530164 7.800182 8.235681 8.947535 9.587418 7.647651 10.207008 8.939431 10.541338 10.008671 11.048629 5.213335 4.218136 5.087577 2.923177 4.720389 4.077317 6.040837 2.793123 4.529100 12.864911 12.358598 12.734520 12.972593 12.018924 12.179621 11.879186 2.136386 3.103537 1.101180 3.363627 4.072867 0.000000 6.478638 7.725384 8.068059 8.937159 9.421326 7.395827 10.178545 8.994266 10.442254 9.786464 11.061680 5.168417 4.092696 5.135081 2.768260 4.540874 4.158430 6.146517 2.773998 4.690864 12.836484 12.220646 12.856429 12.874512 11.996490 11.898770 11.771595 2.112581 3.335468 1.095940 4.066642 3.983917 1.778470 0.000000 4.586803 5.944457 6.556069 7.026255 7.941803 6.103168 8.335611 6.959430 8.787042 8.491749 9.142482 3.427991 2.125115 3.865359 1.083643 2.419303 3.408829 4.947000 2.178252 4.326411 11.095742 10.789981 11.064374 11.060365 10.632391 10.580327 10.157241 2.706264 4.141328 2.519126 4.551463 4.680942 2.467420 2.174075 0.000000 7.561581 6.160882 5.771456 5.308476 4.530267 6.650029 3.926700 5.935368 3.350207 4.694038 3.590538 8.713362 9.992593 8.890097 11.171934 10.141068 10.193867 8.120400 11.306162 10.442072 1.090979 2.548485 1.777356 1.765056 3.234251 3.386087 2.086669 12.590640 12.927589 13.738650 12.763469 12.459669 13.842395 13.791257 12.101341 0.000000 7.581403 6.157886 5.309036 5.765169 3.924485 5.919980 4.531231 6.657090 3.349480 3.586555 4.697151 8.484909 9.846158 8.361035 10.865233 10.193663 9.534237 7.476568 10.761083 9.601925 2.546626 1.090852 3.221710 3.392790 1.777465 1.765151 2.086686 11.938457 12.092911 13.205425 11.967711 11.482258 13.444465 13.308938 11.864867 2.119316 0.000000 7.562301 8.721480 8.914907 9.990994 10.221417 8.156040 11.175840 10.126207 11.324759 10.479572 12.097814 6.161690 5.307817 5.771444 3.925403 5.933948 4.529941 6.647987 3.349943 4.693174 13.726445 12.930423 13.687649 13.884995 12.571913 12.629387 12.615253 2.086328 2.545825 1.091050 3.198173 3.408657 1.777886 1.764693 3.588394 14.647280 14.019131 0.000000 7.583642 8.492945 8.382786 9.845473 9.558444 7.505676 10.869073 10.180750 10.779577 9.632828 11.860699 6.160262 5.767309 5.309462 4.532725 6.659372 3.923871 5.918154 3.350043 3.583933 13.167308 12.065890 13.131202 13.481559 11.582846 11.750017 11.967206 2.086498 1.091120 2.550931 1.778015 1.764666 3.223893 3.397911 4.699265 14.002109 13.132410 2.125856 0.000000 1.090037 2.131702 3.446833 2.608338 4.581056 3.836235 3.986847 2.349495 4.844665 5.525338 4.626796 2.131807 2.608628 3.446136 3.987323 2.348944 4.580975 3.833276 4.846389 5.523483 6.841223 7.214345 6.778873 6.654710 7.280838 7.258070 6.201026 6.205771 7.206362 6.830033 7.239992 7.270287 6.713633 6.682919 4.625895 7.907057 8.183653 7.900563 8.180604 0.000000 1.2653332 0.1201932 0.1110656 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= 327 RedAO= T EigKep= 3.90D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 320 320 320 320 320 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -769.957738802167 -769.957738802 1 0.7778 7.623672424803e+02 -4.358283051877e+03 1.538973939336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=2894256531. IVT= 596907 IEndB= 596907 NGot= 5502926848 MDV= 2626313930 LenX= 2626313930 LenY= 2626206560 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= 53628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7778 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 5502925790 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=2894743335. 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= 53628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.54D-14 1.00D-09 XBig12= 1.80D+03 3.13D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.54D-14 1.00D-09 XBig12= 1.86D+02 3.02D+00. 120 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 2.66D+00 4.33D-01. 120 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 2.12D-02 1.87D-02. 120 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 7.84D-05 6.79D-04. 120 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 3.53D-07 4.07D-05. 61 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 1.02D-09 2.27D-06. 8 vectors produced by pass 7 Test12= 3.54D-14 1.00D-09 XBig12= 3.74D-12 1.29D-07. 2 vectors produced by pass 8 Test12= 3.54D-14 1.00D-09 XBig12= 1.41D-14 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 791 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 349.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.373 6.239 658.777 -6.839 0.979 270.617 146.133 9.562 640.949 -10.116 -0.091 327.131 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 C C C C C H C H C H H C C C C H C H C H C C H H H H N N C C H H H H H H H H H H 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 13 1 1 1 1 14 14 13 13 1 1 1 1 1 1 1 1 1 1 0.06436 -0.02658 0.01874 0.02021 -0.01142 -0.00251 -0.01155 -0.00232 0.01437 0.00089 0.00092 -0.02663 0.02022 0.01880 -0.01180 -0.00233 -0.01141 -0.00252 0.01428 0.00089 -0.00145 -0.00130 0.00187 0.00124 0.00168 0.00134 0.01569 0.01560 -0.00141 -0.00120 0.00185 0.00106 0.00178 0.00124 0.00093 0.00001 0.00000 0.00000 0.00003 -0.00888 72.34864 -29.87661 21.06655 22.72271 -12.83366 -11.23170 -12.98376 -10.38997 16.15645 3.98099 4.12665 -29.93635 22.72862 21.13804 -13.26676 -10.43310 -12.82918 -11.27893 16.05375 3.99247 -1.63413 -1.46332 8.34147 5.53251 7.51074 5.99206 5.07079 5.04105 -1.58178 -1.34763 8.28738 4.72322 7.97213 5.54751 4.17637 0.04279 0.00917 0.01508 0.12464 -39.67773 25.81579 -10.66072 7.51707 8.10803 -4.57937 -4.00775 -4.63293 -3.70740 5.76502 1.42052 1.47249 -10.68203 8.11014 7.54258 -4.73391 -3.72279 -4.57777 -4.02460 5.72838 1.42461 -0.58310 -0.52215 2.97644 1.97414 2.68002 2.13811 1.80938 1.79877 -0.56442 -0.48087 2.95714 1.68536 2.84466 1.97949 1.49023 0.01527 0.00327 0.00538 0.04448 -14.15800 24.13291 -9.96576 7.02704 7.57948 -4.28085 -3.74649 -4.33091 -3.46572 5.38921 1.32791 1.37650 -9.98569 7.58145 7.05089 -4.42531 -3.48011 -4.27935 -3.76225 5.35495 1.33174 -0.54509 -0.48811 2.78242 1.84545 2.50531 1.99873 1.69143 1.68151 -0.52762 -0.44952 2.76437 1.57550 2.65922 1.85045 1.39309 0.01427 0.00306 0.00503 0.04158 -13.23507 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 0.601053 -0.081796 0.108273 0.119974 -0.047425 -0.002267 -0.053829 -0.003674 0.125634 -0.002525 -0.002541 -0.089780 0.134424 0.126361 -0.060540 -0.004101 -0.051233 -0.002768 0.138417 -0.002692 -0.002375 -0.002598 -0.000053 -0.001544 -0.001552 -0.000767 0.147992 0.161239 -0.002825 -0.002938 -0.000366 -0.001643 -0.001299 -0.001073 -0.002738 -0.001119 -0.001311 -0.001304 -0.001212 -0.004341 -0.305862 0.052177 -0.075422 -0.066320 0.030879 0.001041 0.032125 -0.005272 -0.067653 0.003799 0.001472 0.052222 -0.066148 -0.074617 0.032580 -0.005289 0.031067 0.001106 -0.069247 0.003838 0.002773 -0.000895 0.001001 0.001235 -0.000630 -0.000845 -0.078630 -0.085350 -0.000940 0.003143 -0.000584 -0.000884 0.001461 0.000986 0.001402 0.002686 0.000324 0.002789 0.000342 -0.036349 -0.295191 0.029619 -0.032851 -0.053653 0.016546 0.001226 0.021705 0.008945 -0.057981 -0.001274 0.001070 0.037557 -0.068275 -0.051744 0.027960 0.009390 0.020167 0.001661 -0.069170 -0.001147 -0.000398 0.003493 -0.000948 0.000310 0.002183 0.001612 -0.069362 -0.075889 0.003766 -0.000204 0.000950 0.002527 -0.000162 0.000087 0.001336 -0.001566 0.000987 -0.001485 0.000869 0.040690 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 0.029689 0.008329 -0.023073 -0.035546 0.007981 0.003738 0.005697 -0.000154 -0.020103 0.000687 -0.000615 0.009784 -0.038504 -0.027459 0.005666 -0.000397 0.008847 0.002904 -0.015969 0.000766 0.001852 -0.000066 0.001551 0.000174 0.000064 -0.000375 -0.042327 -0.000212 -0.000336 0.000514 -0.000484 0.000154 -0.000685 0.001110 -0.000201 0.000798 -0.000327 0.000157 -0.000375 0.001529 0.052679 -0.039246 0.092087 0.066842 -0.022241 -0.002867 -0.026612 -0.002603 0.058770 -0.000726 -0.001061 0.025254 -0.042553 -0.073828 0.015019 0.000971 0.016363 0.002463 -0.037706 0.000460 -0.001185 -0.001546 -0.000904 -0.000343 0.000509 -0.001690 0.067758 -0.054556 0.001565 0.000631 0.001645 0.000015 -0.000588 0.000832 0.000581 -0.000034 -0.000204 -0.000073 0.000416 -0.002753 0.001765 0.011342 -0.010526 -0.012722 0.003064 -0.007134 0.005717 -0.001518 -0.003728 -0.000140 0.002682 -0.010399 0.008354 0.009073 -0.004730 0.001621 -0.002452 0.007500 0.000663 0.000147 -0.002316 0.001877 -0.000767 -0.001829 0.000881 0.000664 -0.011104 -0.000877 -0.001652 0.002659 -0.001047 -0.000590 0.001459 0.001566 -0.002768 -0.000351 0.002124 0.000535 -0.002164 0.000391 -0.0324 0.9995 -0.005 -0.0586 0.0031 0.9983 0.9978 0.0326 0.0584 -0.3068 -0.2983 0.6051 -41.174 -40.026 81.2 -14.692 -14.282 28.974 -13.734 -13.351 27.085 1 C 13 0.949 -0.0772 0.3056 -0.3049 -0.4707 0.8279 -0.08 0.8789 0.4703 -0.0951 0.0376 0.0575 -12.763 5.049 7.714 -4.554 1.802 2.753 -4.257 1.684 2.573 2 C 13 0.39 0.6777 -0.6234 -0.2302 0.7273 0.6466 0.8916 -0.1087 0.4397 -0.079 -0.0775 0.1565 -10.603 -10.397 21.0 -3.784 -3.71 7.493 -3.537 -3.468 7.005 3 C 13 -0.2923 0.1582 0.9432 0.2129 0.9722 -0.0971 0.9323 -0.1724 0.3178 -0.0765 -0.0728 0.1493 -10.265 -9.774 20.039 -3.663 -3.487 7.15 -3.424 -3.26 6.684 4 C 13 0.9494 -0.0986 0.2983 -0.3052 -0.0642 0.9501 0.0745 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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 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 28.3760 34.1632 47.4576 65.3700 72.3204 85.6693 102.4875 127.2655 142.3175 178.3047 194.1373 215.4311 226.2337 230.9791 262.8357 294.3329 328.2311 352.2656 390.4165 397.2726 426.7759 431.7543 457.3909 483.0312 487.9761 523.9068 526.5184 543.3997 590.7221 645.8452 647.6381 704.5001 720.2817 736.1245 748.1446 760.2532 808.9015 812.8955 821.7296 831.4898 840.5979 894.7983 944.2172 946.3101 949.0647 961.7707 964.0740 974.8150 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