Gaussian 16 GINC-C-3PO STEFANO Reactants ES64L-G16RevC.02 26-Oct-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p nosymm opt=CalcFC freq uwb97xd/def2svp scrf=(smd,solvent=dichloromethane) Guess=(mix,always) 341.2146609999998 0 2 AuxInfo=1/0/N:31,42,27,29,38,40,25,26,36,37,24,35,23,22;18,14,16,12,13,1,3,11,2,9,8,10/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,12.1/rA:45nCC3CHHHHN2C3O1C3C3C3C3HC3HC3HHHPO1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.5778,2.2495,.6978;2.0384,1.4977,-.5183;2.3606,.3019,.3371;2.3856,2.5881,1.3694;.7899,3.0026,.5738;3.2637,.4164,.9624;2.2813,-.7079,-.0858;1.1126,.8421,.9615;1.2762,1.5146,-1.7536;.4869,2.4313,-1.9896;1.4189,.3711,-2.7142;2.5879,-.3941,-2.8084;.3336,.0688,-3.5486;2.6635,-1.4545,-3.7102;3.4554,-.1512,-2.1907;.4048,-.9989,-4.4397;-.5693,.6793,-3.4805;1.5705,-1.7642,-4.5198;3.5823,-2.0407,-3.7819;-.4508,-1.2357,-5.0765;1.629,-2.6009,-5.22;-.1389,-.031,2.2561;-.0047,-.3624,3.7236;-1.5457,1.0835,1.9778;-1.8236,1.6509,.727;-2.3512,1.4055,3.0793;-2.894,2.5302,.5829;-1.189,1.4361,-.1339;-3.4216,2.2872,2.9283;-2.1263,.9708,4.0555;-3.6928,2.8509,1.6816;-3.0963,2.9757,-.3935;-4.0421,2.5383,3.7915;-4.5269,3.547,1.5656;-.3006,-1.55,1.2728;-.4411,-1.5279,-.1215;-.2127,-2.7772,1.9406;-.4749,-2.7198,-.8392;-.4961,-.5798,-.6578;-.2512,-3.97,1.2171;-.0996,-2.7906,3.0267;-.3761,-3.9423,-.1715;-.5682,-2.6904,-1.9273;-.1751,-4.9245,1.7428;-.3948,-4.8764,-.7379; g16 /opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-63824.inp" -scrdir="/tmp/" chk=backtoint2_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk mem=64gb nproc=16 #p nosymm opt=CalcFC freq uwb97xd/def2svp scrf=(smd,solvent=dichlorome 1/10=4,18=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=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=9,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-58,116=2/1,2,3 4/13=-1/1 5/5=2,38=5,53=9/2 7/30=1/1,2,3,16 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 Reactants 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 1 1 1 1 14 12 16 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/share/sw/Gaussian/g16/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 R47 R48 1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.502 1.1037 1.097 1.5055 1.5052 1.4517 1.1044 1.0976 1.4964 2.0011 1.2324 1.5002 1.4004 1.402 1.394 1.0923 1.3925 1.092 1.395 1.0923 1.3968 1.0925 1.0926 1.5104 1.8162 1.8168 1.4013 1.402 1.3927 1.091 1.395 1.092 1.3957 1.0922 1.3949 1.0923 1.0926 1.4015 1.3999 1.3917 1.0907 1.3956 1.0921 1.3965 1.0925 1.3944 1.0923 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A77 A78 A79 A80 A81 2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 114.9429 118.1859 76.6276 112.5744 113.9741 116.0792 90.1825 121.4736 127.2469 114.4805 119.7706 76.8085 111.878 114.0951 115.635 90.3832 135.5956 129.3479 120.521 119.0793 120.3503 122.6179 118.1502 119.2315 120.2943 120.2245 119.4683 120.4411 118.8413 120.7154 120.1234 119.7576 120.1189 119.9627 119.9442 120.0929 119.93 120.0027 120.0662 131.967 96.7534 94.0331 110.6304 110.5049 111.1735 122.6041 117.7462 119.6252 120.0272 120.6191 119.3246 120.063 119.5091 120.4238 120.2331 119.498 120.265 120.0915 119.7105 120.197 119.9598 119.9877 120.0519 122.2881 117.9793 119.6538 120.1295 120.531 119.3162 120.0111 119.4588 120.5242 120.0957 119.5175 120.3835 120.1174 119.6998 120.181 119.986 119.958 120.0559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 73.3325 -151.3016 -149.8176 -14.4517 -37.1575 98.2084 37.4126 -166.6685 -74.2217 81.6972 152.5112 -51.5699 -73.3427 149.5908 37.3903 155.4864 18.4198 -93.7806 22.4958 -154.9565 140.5393 -36.913 -37.2892 164.3771 73.8978 -84.4359 -154.2376 47.4287 -75.5472 50.1628 162.0616 72.6074 -161.6826 -49.7838 -28.0857 152.1235 154.4575 -25.3333 179.4048 -1.9043 -0.8065 177.8843 -178.7433 0.7237 1.4586 -179.0744 -0.357 179.5263 -179.0577 0.8256 -0.9444 179.1673 179.5987 -0.2897 0.8821 -179.4987 -179.0007 0.6185 -0.2329 -179.8518 179.6553 0.0364 34.0165 -144.1754 173.8432 -4.3487 -62.9807 118.8274 -42.1353 134.6226 179.9561 -3.286 56.7081 -126.5339 -178.1008 -0.0755 0.0583 178.0837 178.1728 -1.0855 -0.0749 -179.3333 0.0608 179.3436 -177.9901 1.2927 -0.0275 -179.6633 179.224 -0.4118 -0.1637 179.5402 -179.4409 0.263 0.1468 -179.5569 179.7808 0.0771 175.8462 -2.3854 -0.8591 -179.0908 -176.1892 2.929 0.6571 179.7753 0.3472 -178.9971 178.6003 -0.7439 0.0558 179.572 -179.0528 0.4633 0.3699 -179.5134 179.7084 -0.1749 -0.5716 179.3116 179.9146 -0.2022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 45 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. Berny optimization. local minimum Step number 23 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00285 0.00371 0.00400 0.00800 0.00988 0.01222 0.01280 0.01372 0.01476 0.01789 0.01809 0.01840 0.01846 0.01867 0.01888 0.01902 0.02155 0.02263 0.02296 0.02498 0.02535 0.02576 0.02666 0.02676 0.02684 0.02828 0.02847 0.02884 0.03000 0.03021 0.03036 0.03047 0.03077 0.03082 0.03095 0.04510 0.04921 0.05338 0.05420 0.05712 0.05795 0.06667 0.06870 0.07662 0.07696 0.07899 0.09911 0.10735 0.10752 0.10821 0.10991 0.11142 0.11226 0.11345 0.11546 0.11651 0.11999 0.12156 0.12185 0.12200 0.12309 0.12439 0.12545 0.13367 0.16741 0.17993 0.18022 0.18345 0.18645 0.19249 0.19258 0.19394 0.19422 0.19700 0.19773 0.19923 0.21139 0.21331 0.22794 0.23504 0.23730 0.24328 0.26004 0.28497 0.28741 0.29166 0.29801 0.30567 0.31532 0.33322 0.33681 0.34266 0.35206 0.35533 0.36297 0.36368 0.36383 0.36419 0.36421 0.36447 0.36470 0.36582 0.36588 0.36613 0.36719 0.36744 0.36801 0.36968 0.37226 0.37407 0.41402 0.42638 0.43084 0.43222 0.43268 0.43411 0.45473 0.48694 0.48862 0.48988 0.48996 0.49058 0.49142 0.52538 0.52607 0.52657 0.59203 0.78932 -2.48285870e-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 R47 R48 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 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.82095 2.09094 2.08501 2.80292 2.83255 2.70909 2.09142 2.08650 2.79788 3.17892 2.33482 2.83352 2.64748 2.64876 2.63521 2.06138 2.62958 2.06325 2.63541 2.06413 2.63922 2.06440 2.06470 2.83965 3.42902 3.42960 2.64817 2.64337 2.63258 2.06476 2.63566 2.06447 2.63933 2.06425 2.63558 2.06432 2.06482 2.64797 2.64389 2.63294 2.06453 2.63534 2.06441 2.63912 2.06426 2.63585 2.06435 2.06476 1.98984 2.02555 1.53996 1.89289 2.00074 1.99936 1.58834 2.24988 2.43275 1.99626 2.02865 1.53767 1.89287 1.99045 2.00189 1.60759 2.14531 2.14036 2.06864 2.10853 2.10554 2.14595 2.05757 2.07954 2.09953 2.10677 2.07653 2.10347 2.07183 2.10789 2.09693 2.08910 2.09714 2.09432 2.09274 2.09612 2.09245 2.09499 2.09573 2.06640 1.78200 1.78518 1.95381 1.95110 1.91009 2.13819 2.05334 2.09166 2.09330 2.09698 2.09288 2.09533 2.08042 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-0.00008 -0.00006 -0.00013 -0.00011 -0.00013 -0.00015 -0.00014 -0.00015 -0.00003 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00007 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00035 -0.00034 -0.00035 -0.00034 -0.00036 -0.00034 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 2.82096 2.09094 2.08501 2.80291 2.83257 2.70909 2.09142 2.08650 2.79788 3.17891 2.33482 2.83352 2.64748 2.64877 2.63521 2.06137 2.62958 2.06325 2.63541 2.06413 2.63922 2.06440 2.06470 2.83966 3.42902 3.42961 2.64817 2.64337 2.63258 2.06476 2.63566 2.06447 2.63933 2.06425 2.63558 2.06432 2.06482 2.64797 2.64389 2.63293 2.06453 2.63534 2.06441 2.63912 2.06426 2.63585 2.06435 2.06476 1.98984 2.02557 1.53995 1.89286 2.00075 1.99937 1.58833 2.24990 2.43277 1.99623 2.02869 1.53766 1.89286 1.99044 2.00191 1.60760 2.14530 2.14033 2.06865 2.10853 2.10554 2.14595 2.05757 2.07954 2.09954 2.10677 2.07654 2.10346 2.07183 2.10789 2.09693 2.08910 2.09714 2.09433 2.09274 2.09612 2.09245 2.09499 2.09573 2.06641 1.78200 1.78518 1.95383 1.95109 1.91007 2.13818 2.05334 2.09166 2.09330 2.09698 2.09289 2.09533 2.08042 2.10742 2.09539 2.09187 2.09593 2.09387 2.09205 2.09727 2.09681 2.09250 2.09387 2.13814 2.05370 2.09134 2.09350 2.09501 2.09464 2.09554 2.08096 2.10667 2.09531 2.09202 2.09585 2.09382 2.09236 2.09700 2.09684 2.09255 2.09379 1.93192 -1.35203 -2.13259 0.86665 -0.09758 2.90166 0.09884 2.39932 -1.92053 0.37994 2.15787 -1.82484 -1.92033 2.13509 0.09776 1.39169 -0.83607 -2.87341 0.03577 -3.07311 2.95767 -0.15121 -0.09844 -2.40249 1.92504 -0.37900 -2.16035 1.81879 -1.05496 1.09871 3.07560 1.00122 -3.12831 -1.15141 -0.35627 2.80230 2.81873 -0.30589 -3.13249 -0.01929 -0.00808 3.10513 3.14128 -0.00221 0.01600 -3.12749 -0.00472 3.13267 -3.11841 0.01898 -0.01109 3.13238 3.13244 -0.00727 0.00975 -3.13648 -3.12762 0.00933 -0.00187 -3.13882 3.13784 0.00089 0.73868 -2.40495 2.96650 -0.17713 -1.14352 1.99603 -0.68727 2.45859 -2.91563 0.23023 1.19280 -1.94453 3.13434 -0.01431 -0.00517 3.12937 -3.13413 0.01265 0.00548 -3.13093 0.00136 3.13980 -3.13320 0.00524 -0.00196 -3.14073 3.13436 -0.00441 0.00217 3.14085 -3.13626 0.00242 -0.00187 -3.14054 3.13689 -0.00178 -3.13096 0.01945 0.00628 -3.12650 3.13051 -0.01650 -0.00694 3.12924 -0.00124 -3.13944 3.13154 -0.00666 0.00255 3.14143 -3.13355 0.00533 -0.00317 -3.14144 3.13502 -0.00324 0.00252 3.14078 -3.13636 0.00190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001502 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.037075e-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 R47 R48 1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4928 1.1065 1.1033 1.4832 1.4989 1.4336 1.1067 1.1041 1.4806 1.6822 1.2355 1.4994 1.401 1.4017 1.3945 1.0908 1.3915 1.0918 1.3946 1.0923 1.3966 1.0924 1.0926 1.5027 1.8146 1.8149 1.4014 1.3988 1.3931 1.0926 1.3947 1.0925 1.3967 1.0924 1.3947 1.0924 1.0927 1.4012 1.3991 1.3933 1.0925 1.3946 1.0924 1.3966 1.0924 1.3948 1.0924 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 114.0092 116.0552 88.233 108.4546 114.6339 114.5548 91.005 128.9085 139.3862 114.3774 116.2329 88.1019 108.4533 114.0444 114.7001 92.1079 122.9173 122.6334 118.5244 120.81 120.6388 122.954 117.8899 119.149 120.2944 120.7093 118.9767 120.5197 118.7069 120.7733 120.1454 119.6968 120.1574 119.9959 119.9052 120.0988 119.8888 120.034 120.0767 118.3962 102.1013 102.2831 111.9453 111.7897 109.4398 122.5092 117.6477 119.8431 119.9373 120.148 119.9134 120.0538 119.1993 120.7462 120.0566 119.8553 120.0878 119.9699 119.8653 120.1645 120.1384 119.8912 119.9702 122.5077 117.667 119.8248 119.9483 120.0359 120.0139 120.0657 119.2304 120.7032 120.0527 119.8641 120.083 119.967 119.8833 120.1495 120.1403 119.8941 119.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 110.6918 -77.4798 -122.1861 49.6423 -5.5891 166.2393 5.6616 137.4711 -110.0402 21.7693 123.6339 -104.5566 -110.03 122.3288 5.5997 79.7526 -47.8885 -164.6177 2.0591 -176.0684 169.4488 -8.6787 -5.6387 -137.6519 110.3009 -21.7122 -123.7743 104.2126 -60.437 62.9577 176.226 57.3745 -179.2309 -65.9626 -20.4113 160.5622 161.5009 -17.5256 -179.4775 -1.1037 -0.4627 177.9111 179.981 -0.128 0.9164 -179.1926 -0.2701 179.4892 -178.6719 1.0874 -0.6352 179.4722 179.476 -0.4165 0.5585 -179.7074 -179.1996 0.5345 -0.1073 -179.8414 179.785 0.051 42.3272 -137.79 169.9714 -10.1458 -65.5154 114.3674 -39.3573 140.8862 -167.0333 13.2102 68.3628 -111.3937 179.5844 -0.8191 -0.296 179.3006 -179.5727 0.7243 0.3133 -179.3897 0.0779 179.8969 -179.5196 0.2994 -0.1123 -179.9504 179.586 -0.2521 0.1239 179.9571 -179.6946 0.1385 -0.1067 -179.9398 179.7308 -0.1023 -179.3919 1.1154 0.3595 -179.1332 179.3652 -0.9454 -0.3981 179.2913 -0.0702 -179.8758 179.4226 -0.383 0.1469 179.9915 -179.5378 0.3068 -0.1822 -179.9913 179.6229 -0.1862 0.1439 179.9529 -179.7003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0397118894 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 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 0 341.2146609999998 AuxInfo=1/0/N:31,42,27,29,38,40,25,26,36,37,24,35,23,22;18,14,16,12,13,1,3,11,2,9,8,10/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,12.1/rA:45nCC3CHHHHN2C3O1C3C3C3C3HC3HC3HHHPO1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.5778,2.2495,.6978;2.0384,1.4977,-.5183;2.3606,.3019,.3371;2.3856,2.5881,1.3694;.7899,3.0026,.5738;3.2637,.4164,.9624;2.2813,-.7079,-.0857;1.1126,.8421,.9615;1.2762,1.5146,-1.7536;.4869,2.4313,-1.9896;1.4189,.3711,-2.7142;2.5879,-.3941,-2.8084;.3336,.0688,-3.5486;2.6635,-1.4545,-3.7102;3.4554,-.1512,-2.1907;.4048,-.9989,-4.4397;-.5693,.6793,-3.4805;1.5705,-1.7642,-4.5198;3.5823,-2.0407,-3.7819;-.4508,-1.2357,-5.0765;1.629,-2.6009,-5.22;-.1389,-.031,2.2561;-.0047,-.3624,3.7236;-1.5457,1.0835,1.9778;-1.8236,1.6509,.727;-2.3512,1.4055,3.0793;-2.894,2.5302,.5829;-1.189,1.4361,-.1339;-3.4216,2.2872,2.9283;-2.1263,.9708,4.0555;-3.6928,2.8509,1.6816;-3.0963,2.9757,-.3935;-4.0421,2.5383,3.7915;-4.5269,3.547,1.5656;-.3006,-1.55,1.2728;-.4411,-1.5279,-.1215;-.2127,-2.7772,1.9406;-.4749,-2.7198,-.8392;-.4962,-.5798,-.6578;-.2512,-3.97,1.2171;-.0996,-2.7907,3.0267;-.3761,-3.9423,-.1715;-.5682,-2.6904,-1.9273;-.1751,-4.9245,1.7428;-.3948,-4.8764,-.7379; 0.000000 1.502036 0.000000 2.129794 1.505160 0.000000 1.103713 2.207385 2.508556 0.000000 1.096988 2.239652 3.133209 1.830614 0.000000 2.504462 2.205214 1.104431 2.377524 3.599866 0.000000 3.139265 2.260724 1.097613 3.604396 4.053030 1.824269 0.000000 1.505540 1.864603 1.496407 2.198908 2.218587 2.192810 2.205714 0.000000 2.576909 1.451702 2.649140 3.483706 2.804868 3.540247 2.954969 2.801983 0.000000 2.906036 2.333123 3.668581 3.861619 2.643659 4.525983 4.086428 3.409682 1.232408 0.000000 3.898104 2.544629 3.194066 4.746035 4.258064 4.113751 2.969319 3.718430 1.500233 2.374442 0.000000 4.505817 3.020884 3.229602 5.136938 5.119543 3.915725 2.757789 4.232877 2.544919 3.614918 1.400366 0.000000 4.933099 3.759147 4.388835 5.894400 5.080302 5.390350 4.048250 4.641814 2.490139 2.834679 1.401965 2.417439 0.000000 5.858997 4.392515 4.422298 6.497745 6.459699 5.068876 3.720180 5.431766 3.816830 4.774610 2.423555 1.393978 2.788306 0.000000 4.199032 2.742941 2.791697 4.617563 4.969264 3.209521 2.473713 4.051147 2.777613 3.939752 2.166609 1.092317 3.411441 2.152780 0.000000 6.190463 4.927426 5.323068 7.108814 6.426130 6.273724 4.750039 5.750097 3.780498 4.216165 2.425450 2.791590 1.392508 2.416929 3.883697 0.000000 4.953181 4.030502 4.827115 5.991358 4.866471 5.873742 4.644866 4.752617 2.661883 2.531389 2.152932 3.401728 1.092038 3.880242 4.307141 2.164501 0.000000 6.582774 5.183753 5.336876 7.368092 7.019697 6.138138 4.613200 6.086652 4.299902 5.017812 2.800501 2.416839 2.415159 1.395015 3.402865 1.396799 3.410187 0.000000 6.518540 5.055231 4.893501 7.028016 7.225266 5.352334 4.138897 6.075374 4.698173 5.726510 3.411354 2.155880 3.880549 1.092316 2.473525 3.408093 4.972438 2.160670 0.000000 7.043002 5.868980 6.290859 8.013434 7.171306 7.279796 5.714048 6.574129 4.646279 4.884143 3.414375 3.884074 2.156695 3.407837 4.976173 1.092485 2.495631 2.162138 4.311637 0.000000 7.651745 6.250811 6.312121 8.421260 8.103771 7.071007 5.510868 7.094542 5.392390 6.087929 3.893083 3.406637 3.405702 2.159659 4.302750 2.161941 4.314826 1.092591 2.489497 2.491965 0.000000 3.252063 3.843797 3.168742 3.744184 3.590992 3.667656 3.435100 2.001125 4.524282 4.947710 5.224215 5.763393 5.824785 6.743580 5.719047 6.787189 5.796442 7.199897 7.371835 7.437430 8.100762 0.000000 4.299054 5.062397 4.183815 4.467828 4.677163 4.348947 4.456031 3.213762 5.929902 6.378589 6.634000 7.027779 7.292842 7.973220 6.855340 8.198271 7.300915 8.508763 8.486198 8.854533 9.363108 1.510427 0.000000 3.571340 4.387273 4.308408 4.253160 3.333041 4.960527 4.702521 2.856212 4.698144 4.657048 5.595693 6.494494 5.924808 7.517438 6.626640 7.023200 5.559739 7.748494 8.320584 7.506059 8.686930 1.816216 2.741010 0.000000 3.453855 4.060760 4.413592 4.359907 2.946365 5.240278 4.803653 3.054629 3.972524 3.650677 4.898376 6.011921 5.043618 7.033209 6.295151 6.219498 4.496796 7.121237 7.948764 6.625543 8.084908 2.829302 4.042423 1.401289 0.000000 4.671317 5.676257 5.562270 5.173009 4.323746 6.081686 5.995343 4.098839 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5.673442 5.353715 5.505128 4.701664 6.711655 6.457760 2.165543 1.092502 3.413771 2.158154 0.000000 6.503140 6.702651 5.274208 6.867877 7.140452 4.985711 5.177082 5.049213 8.023809 8.993592 8.417948 7.752159 9.739436 8.551667 6.772475 10.383002 10.363764 9.846071 8.299034 11.433120 10.552091 4.070161 4.428477 5.108380 5.707622 5.784752 6.802804 5.585876 6.868919 5.711732 7.318854 7.454684 7.560389 8.280146 2.420173 2.794688 1.394561 2.419123 3.887150 0.000000 5.459904 5.831413 4.609403 5.503918 6.248527 4.129996 4.973501 4.214152 7.190498 8.050953 7.780923 7.227841 9.173524 8.207069 6.183295 9.960734 9.732707 9.530468 8.060990 11.038015 10.338361 2.851350 2.570926 4.051957 5.101588 4.419440 6.213606 5.286299 5.669538 4.031374 6.454348 7.094963 6.228399 7.468870 2.154901 3.408573 1.092439 3.885007 4.309773 2.166556 0.000000 6.744393 6.880417 5.443212 7.300956 7.236617 5.373514 5.086656 5.262571 8.144273 9.120946 8.472952 7.847805 9.708506 8.581683 6.973648 10.305629 10.315548 9.792777 8.358270 11.309402 10.465346 4.606036 5.319867 5.490286 5.761126 6.374403 6.825914 5.419925 7.351299 6.516338 7.549896 7.294498 8.152495 8.470761 2.792216 2.416723 2.415283 1.396561 3.407095 1.394831 3.410273 0.000000 6.433830 6.541284 5.275625 7.237216 6.646889 5.611844 4.640300 5.074025 7.671135 8.560440 8.002045 7.595957 9.066891 8.325178 6.943505 9.679383 9.560438 9.340193 8.281615 10.583237 10.025376 4.982912 6.141422 5.567929 5.326654 6.727668 6.317726 4.645490 7.535955 7.175850 7.355540 6.488639 8.495080 8.208721 3.409445 2.156436 3.885006 1.092358 2.483711 3.409110 4.977341 2.161712 0.000000 7.416559 7.582336 6.153168 7.694883 8.111964 5.726303 6.095335 5.993751 8.884560 9.877483 9.218426 8.457013 10.553464 9.180465 7.441003 11.137978 11.225414 10.512137 8.826679 12.200609 11.166421 4.915723 5.013878 5.959275 6.658817 6.469968 7.703245 6.617157 7.542197 6.261427 8.099154 8.394323 8.127801 9.034140 3.409602 3.887093 2.157826 3.409886 4.979544 1.092409 2.496644 2.160908 4.312049 0.000000 7.793248 7.863264 6.412277 8.377826 8.264265 6.323151 5.959835 6.314323 9.080128 10.085777 9.310108 8.615169 10.504744 9.232515 7.767603 11.011298 11.148127 10.425188 8.927994 11.995403 11.022035 5.698540 6.376392 6.538026 6.741269 7.393395 7.740144 6.367036 8.314510 7.534604 8.469486 8.139810 9.092159 9.344386 3.884839 3.405888 3.405481 2.159916 4.307701 2.159122 4.314222 1.092623 2.488675 2.489243 0.000000 0.2888947 0.1071210 0.0865297 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 487 487 487 487 487 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 479 479 479 479 479 MxSgAt= 45 MxSgA2= 45. 1 0.7663 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: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. 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. 13600 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 132 vectors produced by pass 0 Test12= 6.96D-14 1.00D-09 XBig12= 2.07D-01 9.46D-02. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.96D-14 1.00D-09 XBig12= 5.87D-02 3.25D-02. 132 vectors produced by pass 2 Test12= 6.96D-14 1.00D-09 XBig12= 1.81D-03 5.78D-03. 132 vectors produced by pass 3 Test12= 6.96D-14 1.00D-09 XBig12= 3.31D-05 7.73D-04. 132 vectors produced by pass 4 Test12= 6.96D-14 1.00D-09 XBig12= 7.06D-07 8.53D-05. 132 vectors produced by pass 5 Test12= 6.96D-14 1.00D-09 XBig12= 1.07D-08 8.75D-06. 132 vectors produced by pass 6 Test12= 6.96D-14 1.00D-09 XBig12= 1.06D-10 6.13D-07. 93 vectors produced by pass 7 Test12= 6.96D-14 1.00D-09 XBig12= 9.22D-13 4.98D-08. 17 vectors produced by pass 8 Test12= 6.96D-14 1.00D-09 XBig12= 9.07D-15 5.04D-09. 6 vectors produced by pass 9 Test12= 6.96D-14 1.00D-09 XBig12= 1.95D-15 3.52D-09. 2 vectors produced by pass 10 Test12= 6.96D-14 1.00D-09 XBig12= 1.17D-15 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 1042 with 138 vectors. 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0.006747353 0.003716852 -0.001847130 -0.016511574 -0.002366256 0.001418061 -0.001273487 -0.000011229 -0.000142275 -0.000989029 -0.000809808 -0.000204486 -0.000835013 -0.000779868 -0.000491671 -0.001052372 -0.000063441 -0.000358001 -0.012703376 -0.016289225 0.045323649 0.002674757 0.001688296 -0.001219737 0.000489692 -0.000707983 0.000708224 0.000525853 0.000207656 -0.000035370 0.000199827 -0.000067349 -0.000132170 0.000305642 0.000073877 0.000477936 -0.000018576 -0.000237354 -0.000082350 0.000028839 -0.000025107 -0.000000548 0.000106339 0.000134986 0.000251332 0.000024701 0.000008049 0.000019564 -0.000071680 -0.000075877 -0.000061045 -0.000006830 -0.000024786 -0.000003142 0.000003259 0.000048356 0.000018255 -0.000019801 0.000002554 -0.000015727 0.017257567 0.014351170 -0.027606134 0.011693245 0.009419988 -0.014402068 0.002331734 0.002844320 -0.000598261 0.000306054 0.001364903 -0.000310132 0.001220663 -0.000305236 -0.000392522 -0.000485275 -0.000102676 -0.000368417 0.000100415 0.000172492 0.000016151 0.000354345 -0.000870109 -0.000025869 0.000169664 -0.000049416 -0.000057917 0.000136260 -0.000486076 0.000177772 -0.000103414 -0.000011475 -0.000019148 0.000026870 -0.000093004 0.000003089 0.000006234 -0.000037925 0.000052682 0.002816971 0.000076683 -0.001288446 0.000744966 -0.000410732 -0.000692232 0.000381642 0.000744349 0.000076042 -0.000563421 -0.000196068 -0.000308923 0.000208990 0.000003531 -0.000018999 -0.000371662 0.000347398 0.000355470 0.000074765 0.000133672 0.000002099 -0.000228936 0.000169989 0.000353228 -0.000072640 -0.000060735 -0.000024567 -0.000036095 0.000027709 0.000029467 -0.000007424 -0.000000781 0.000050923 0.045323649 0.006019761 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 0.7632 0.7637 0.7641 0.7649 0.7652 0.7650 0.7651 0.7650 0.7649 0.7646 0.7652 0.7651 0.7651 0.7651 0.7651 0.7651 0.7651 0.7651 0.7651 0.7651 0.7651 open 1 1 1 -1394.74312734250 -1394.90373596352 -0.160608621014 -1395.07528564135 -0.171549677835 -1395.10589444344 -0.030608802090 -1395.11365269373 -0.007758250292 -1395.11697254351 -0.003319849779 -1395.11851741563 -0.001544872123 -1395.11939566815 -0.000878252511 -1395.11969438815 -0.000298720006 -1395.11980513395 -0.000110745795 -1395.11983747649 -0.000032342544 -1395.11984416827 -0.000006691781 -1395.11984463845 -0.000000470182 -1395.11984471631 -0.000000077851 -1395.11984472945 -0.000000013149 -1395.11984473440 -0.000000004949 -1395.11984473747 -0.000000003069 -1395.11984473899 -0.000000001516 -1395.11984473944 -0.000000000452 -1395.11984473953 -0.000000000086 -1395.11984473954 -0.000000000010 -1395.11984474 21 0.7651 1.382874075266e+03 -7.842489224536e+03 2.771717514184e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589443485 LenY= 8589203875 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7651 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C H H H H N C O C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H 13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.03468 0.15078 -0.03448 0.01770 0.01461 0.01836 0.01487 0.00281 -0.04892 0.09932 -0.00277 0.00074 -0.00126 -0.00011 0.00010 -0.00023 0.00003 0.00037 0.00001 -0.00002 -0.00003 -0.00333 0.00009 0.00021 -0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 -0.00007 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -38.98801 169.50594 -38.76262 79.11128 65.30311 82.07815 66.48772 0.90923 -55.00096 -60.21019 -3.11569 0.83452 -1.41695 -0.12385 0.46638 -0.25426 0.11811 0.41217 0.05568 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AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:.1958,1.7044,-.4985;1.0793,1.0463,-1.5058;.825,-.2966,-.8904;.7365,2.3417,.2266;-.6551,2.2793,-.9022;1.697,-.7309,-.3652;.3998,-1.0666,-1.5578;-.1563,.355,.0066;1.6865,1.6099,-2.6758;1.5134,2.8106,-2.9102;2.4789,.7538,-3.618;3.0258,-.4818,-3.2481;2.6911,1.2327,-4.9181;3.7632,-1.228,-4.1669;2.9053,-.863,-2.2332;3.419,.4832,-5.8372;2.2728,2.2026,-5.1945;3.9561,-.7505,-5.4629;4.1923,-2.1862,-3.8656;3.571,.8622,-6.8504;4.5301,-1.3388,-6.1827;-.2675,-.0073,1.6455;.9554,.1687,2.5009;-1.6296,1.0654,2.1807;-2.797,1.2345,1.4241;-1.4867,1.7367,3.3996;-3.8135,2.0651,1.8905;-2.909,.7216,.466;-2.5067,2.5672,3.8634;-.568,1.6051,3.976;-3.6691,2.7302,3.1102;-4.7222,2.1973,1.2989;-2.3915,3.0906,4.8153;-4.4678,3.3816,3.4731;-.8306,-1.7325,1.6222;-1.7766,-2.2034,.702;-.2892,-2.6055,2.572;-2.1805,-3.5364,.7402;-2.1911,-1.5282,-.0502;-.6964,-3.9388,2.6077;.4563,-2.2308,3.2772;-1.6421,-4.4032,1.6937;-2.9165,-3.9026,.0209;-.2715,-4.6179,3.3505;-1.9605,-5.448,1.7212; Gaussian 16 GINC-C-3PO STEFANO Reactants ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 341.2146609999998 AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:.1958,1.7044,-.4985;1.0793,1.0463,-1.5058;.825,-.2966,-.8904;.7365,2.3417,.2266;-.6551,2.2793,-.9022;1.697,-.7309,-.3653;.3998,-1.0666,-1.5578;-.1563,.355,.0066;1.6865,1.6099,-2.6758;1.5134,2.8106,-2.9102;2.4789,.7538,-3.618;3.0258,-.4818,-3.2481;2.6911,1.2327,-4.9181;3.7632,-1.228,-4.1669;2.9053,-.863,-2.2332;3.419,.4832,-5.8372;2.2728,2.2026,-5.1945;3.9561,-.7505,-5.4629;4.1923,-2.1862,-3.8656;3.571,.8622,-6.8504;4.5301,-1.3388,-6.1827;-.2675,-.0073,1.6455;.9554,.1687,2.5009;-1.6296,1.0654,2.1807;-2.797,1.2345,1.4241;-1.4867,1.7367,3.3996;-3.8135,2.0651,1.8905;-2.909,.7216,.466;-2.5067,2.5672,3.8634;-.568,1.6051,3.976;-3.6691,2.7302,3.1102;-4.7222,2.1973,1.2989;-2.3915,3.0906,4.8153;-4.4678,3.3816,3.4731;-.8306,-1.7325,1.6222;-1.7766,-2.2034,.702;-.2892,-2.6055,2.572;-2.1805,-3.5364,.7402;-2.1911,-1.5282,-.0502;-.6964,-3.9388,2.6077;.4563,-2.2308,3.2772;-1.6421,-4.4032,1.6937;-2.9165,-3.9026,.0209;-.2715,-4.6179,3.3505;-1.9605,-5.448,1.7212; Reactants Redundant internal coordinates found in file. (old form). 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 1 1 1 1 14 12 16 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Structure from the checkpoint file: "backtoint2_wB97XD_def2svp_SMD-DCM_ener_opt_freq.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 R47 R48 1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4928 1.1065 1.1033 1.4832 1.4989 1.4336 1.1067 1.1041 1.4806 1.6822 1.2355 1.4994 1.401 1.4017 1.3945 1.0908 1.3915 1.0918 1.3946 1.0923 1.3966 1.0924 1.0926 1.5027 1.8146 1.8149 1.4014 1.3988 1.3931 1.0926 1.3947 1.0925 1.3967 1.0924 1.3947 1.0924 1.0927 1.4012 1.3991 1.3933 1.0925 1.3946 1.0924 1.3966 1.0924 1.3948 1.0924 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A77 A78 A79 A80 A81 2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 114.0092 116.0552 88.233 108.4546 114.6339 114.5548 91.005 128.9085 139.3862 114.3774 116.2329 88.1019 108.4533 114.0444 114.7001 92.1079 122.9173 122.6334 118.5244 120.81 120.6388 122.954 117.8899 119.149 120.2944 120.7093 118.9767 120.5197 118.7069 120.7733 120.1454 119.6968 120.1574 119.9959 119.9052 120.0988 119.8888 120.034 120.0767 118.3962 102.1013 102.2831 111.9453 111.7897 109.4398 122.5092 117.6477 119.8431 119.9373 120.148 119.9134 120.0538 119.1993 120.7462 120.0566 119.8553 120.0878 119.9699 119.8653 120.1645 120.1384 119.8912 119.9702 122.5077 117.667 119.8248 119.9483 120.0359 120.0139 120.0657 119.2304 120.7032 120.0527 119.8641 120.083 119.967 119.8833 120.1495 120.1403 119.8941 119.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 110.6918 -77.4798 -122.1861 49.6423 -5.5891 166.2393 5.6616 137.4711 -110.0402 21.7693 123.6339 -104.5566 -110.03 122.3288 5.5997 79.7526 -47.8885 -164.6177 2.0591 -176.0684 169.4488 -8.6787 -5.6387 -137.6519 110.3009 -21.7122 -123.7743 104.2126 -60.437 62.9577 176.226 57.3745 -179.2309 -65.9626 -20.4113 160.5622 161.5009 -17.5256 -179.4775 -1.1037 -0.4627 177.9111 179.981 -0.128 0.9164 -179.1926 -0.2701 179.4892 -178.6719 1.0874 -0.6352 179.4722 179.476 -0.4165 0.5585 -179.7074 -179.1996 0.5345 -0.1073 -179.8414 179.785 0.051 42.3272 -137.79 169.9714 -10.1458 -65.5154 114.3674 -39.3573 140.8862 -167.0333 13.2102 68.3628 -111.3937 179.5844 -0.8191 -0.296 179.3006 -179.5727 0.7243 0.3133 -179.3897 0.0779 179.8969 -179.5196 0.2994 -0.1123 -179.9504 179.586 -0.2521 0.1239 179.9571 -179.6946 0.1385 -0.1067 -179.9398 179.7308 -0.1023 -179.3919 1.1154 0.3595 -179.1332 179.3652 -0.9454 -0.3981 179.2913 -0.0702 -179.8758 179.4226 -0.383 0.1469 179.9915 -179.5378 0.3068 -0.1822 -179.9913 179.6229 -0.1862 0.1439 179.9529 -179.7003 0.1087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00102 0.00218 0.00384 0.00463 0.00502 0.00520 0.00849 0.01243 0.01277 0.01362 0.01654 0.01803 0.01837 0.01838 0.01863 0.01872 0.01908 0.02016 0.02164 0.02220 0.02307 0.02515 0.02526 0.02567 0.02669 0.02674 0.02682 0.02850 0.02872 0.02875 0.03009 0.03027 0.03034 0.03057 0.03080 0.03082 0.04314 0.05023 0.05174 0.05569 0.06182 0.06325 0.06533 0.07453 0.07800 0.07941 0.08961 0.09116 0.10603 0.10747 0.10776 0.10968 0.11171 0.11246 0.11579 0.11594 0.11691 0.12131 0.12158 0.12172 0.12393 0.12406 0.12429 0.12904 0.13051 0.16647 0.16822 0.18374 0.18410 0.18472 0.19267 0.19309 0.19378 0.19454 0.19467 0.19649 0.19948 0.20043 0.21792 0.23081 0.24031 0.24420 0.24650 0.25469 0.28236 0.28789 0.29027 0.30290 0.30732 0.31539 0.32724 0.32899 0.33281 0.33761 0.34647 0.34843 0.36351 0.36361 0.36380 0.36402 0.36417 0.36425 0.36508 0.36565 0.36582 0.36583 0.36622 0.36659 0.36667 0.36748 0.37122 0.41247 0.42734 0.43015 0.43176 0.43198 0.43359 0.45551 0.48845 0.48920 0.48983 0.49054 0.49124 0.49132 0.52597 0.52656 0.52697 0.60479 0.77606 Angle between quadratic step and forces= 67.89 degrees. 1 2 0.00037638 0.00000009 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 R47 R48 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 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.82095 2.09094 2.08501 2.80292 2.83255 2.70909 2.09142 2.08650 2.79788 3.17892 2.33482 2.83352 2.64748 2.64876 2.63521 2.06138 2.62958 2.06325 2.63541 2.06413 2.63922 2.06440 2.06470 2.83965 3.42902 3.42960 2.64817 2.64337 2.63258 2.06476 2.63566 2.06447 2.63933 2.06425 2.63558 2.06432 2.06482 2.64797 2.64389 2.63294 2.06453 2.63534 2.06441 2.63912 2.06426 2.63585 2.06435 2.06476 1.98984 2.02555 1.53996 1.89289 2.00074 1.99936 1.58834 2.24988 2.43275 1.99626 2.02865 1.53767 1.89287 1.99045 2.00189 1.60759 2.14531 2.14036 2.06864 2.10853 2.10554 2.14595 2.05757 2.07954 2.09953 2.10677 2.07653 2.10347 2.07183 2.10789 2.09693 2.08910 2.09714 2.09432 2.09274 2.09612 2.09245 2.09499 2.09573 2.06640 1.78200 1.78518 1.95381 1.95110 1.91009 2.13819 2.05334 2.09166 2.09330 2.09698 2.09288 2.09533 2.08042 2.10742 2.09538 2.09187 2.09593 2.09387 2.09204 2.09727 2.09681 2.09250 2.09387 2.13816 2.05368 2.09134 2.09349 2.09502 2.09464 2.09554 2.08096 2.10667 2.09531 2.09202 2.09584 2.09382 2.09236 2.09701 2.09684 2.09255 2.09379 1.93194 -1.35228 -2.13255 0.86642 -0.09755 2.90142 0.09881 2.39932 -1.92056 0.37995 2.15782 -1.82486 -1.92039 2.13504 0.09773 1.39195 -0.83581 -2.87312 0.03594 -3.07297 2.95744 -0.15147 -0.09841 -2.40248 1.92511 -0.37895 -2.16027 1.81885 -1.05482 1.09882 3.07572 1.00137 -3.12817 -1.15126 -0.35624 2.80234 2.81872 -0.30588 -3.13247 -0.01926 -0.00808 3.10513 3.14126 -0.00223 0.01599 -3.12750 -0.00471 3.13268 -3.11841 0.01898 -0.01109 3.13238 3.13245 -0.00727 0.00975 -3.13649 -3.12762 0.00933 -0.00187 -3.13882 3.13784 0.00089 0.73875 -2.40489 2.96656 -0.17708 -1.14346 1.99609 -0.68691 2.45893 -2.91528 0.23056 1.19316 -1.94419 3.13434 -0.01430 -0.00517 3.12939 -3.13414 0.01264 0.00547 -3.13094 0.00136 3.13979 -3.13321 0.00522 -0.00196 -3.14073 3.13437 -0.00440 0.00216 3.14084 -3.13626 0.00242 -0.00186 -3.14054 3.13689 -0.00178 -3.13098 0.01947 0.00627 -3.12646 3.13051 -0.01650 -0.00695 3.12922 -0.00122 -3.13942 3.13151 -0.00668 0.00256 3.14144 -3.13353 0.00535 -0.00318 -3.14144 3.13501 -0.00325 0.00251 3.14077 -3.13636 0.00190 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 0.00000 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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0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 2.82095 2.09094 2.08501 2.80293 2.83256 2.70910 2.09142 2.08650 2.79789 3.17893 2.33482 2.83352 2.64748 2.64877 2.63521 2.06137 2.62958 2.06325 2.63541 2.06413 2.63922 2.06440 2.06470 2.83966 3.42902 3.42961 2.64817 2.64337 2.63258 2.06476 2.63566 2.06447 2.63933 2.06425 2.63558 2.06432 2.06482 2.64797 2.64389 2.63293 2.06453 2.63534 2.06441 2.63912 2.06426 2.63585 2.06435 2.06476 1.98982 2.02558 1.53996 1.89286 2.00075 1.99937 1.58833 2.24993 2.43276 1.99621 2.02870 1.53767 1.89286 1.99042 2.00192 1.60757 2.14526 2.14028 2.06865 2.10852 2.10554 2.14594 2.05758 2.07955 2.09954 2.10676 2.07655 2.10346 2.07183 2.10789 2.09693 2.08911 2.09714 2.09433 2.09274 2.09612 2.09246 2.09499 2.09573 2.06640 1.78198 1.78519 1.95384 1.95110 1.91007 2.13818 2.05335 2.09166 2.09330 2.09698 2.09289 2.09533 2.08042 2.10742 2.09538 2.09187 2.09593 2.09387 2.09205 2.09727 2.09681 2.09250 2.09387 2.13813 2.05371 2.09133 2.09350 2.09501 2.09465 2.09554 2.08097 2.10667 2.09531 2.09202 2.09585 2.09382 2.09236 2.09700 2.09684 2.09255 2.09379 1.93190 -1.35198 -2.13262 0.86669 -0.09760 2.90171 0.09886 2.39923 -1.92050 0.37986 2.15791 -1.82492 -1.92030 2.13513 0.09778 1.39162 -0.83613 -2.87348 0.03575 -3.07311 2.95777 -0.15109 -0.09846 -2.40240 1.92501 -0.37893 -2.16039 1.81886 -1.05502 1.09864 3.07552 1.00102 -3.12850 -1.15162 -0.35639 2.80217 2.81863 -0.30599 -3.13249 -0.01929 -0.00808 3.10512 3.14129 -0.00221 0.01600 -3.12749 -0.00472 3.13267 -3.11841 0.01898 -0.01110 3.13237 3.13244 -0.00728 0.00976 -3.13648 -3.12762 0.00933 -0.00187 -3.13882 3.13784 0.00089 0.73880 -2.40481 2.96661 -0.17700 -1.14341 1.99617 -0.68713 2.45872 -2.91550 0.23035 1.19291 -1.94442 3.13436 -0.01428 -0.00517 3.12938 -3.13416 0.01262 0.00547 -3.13093 0.00136 3.13980 -3.13320 0.00524 -0.00196 -3.14073 3.13436 -0.00441 0.00216 3.14084 -3.13627 0.00242 -0.00186 -3.14054 3.13690 -0.00178 -3.13096 0.01946 0.00628 -3.12649 3.13050 -0.01650 -0.00695 3.12923 -0.00124 -3.13944 3.13153 -0.00667 0.00255 3.14144 -3.13355 0.00534 -0.00317 -3.14144 3.13502 -0.00325 0.00252 3.14078 -3.13636 0.00190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001654 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.620481e-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 R47 R48 1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4928 1.1065 1.1033 1.4832 1.4989 1.4336 1.1067 1.1041 1.4806 1.6822 1.2355 1.4994 1.401 1.4017 1.3945 1.0908 1.3915 1.0918 1.3946 1.0923 1.3966 1.0924 1.0926 1.5027 1.8146 1.8149 1.4014 1.3988 1.3931 1.0926 1.3947 1.0925 1.3967 1.0924 1.3947 1.0924 1.0927 1.4012 1.3991 1.3933 1.0925 1.3946 1.0924 1.3966 1.0924 1.3948 1.0924 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 114.0092 116.0552 88.233 108.4546 114.6339 114.5548 91.005 128.9085 139.3862 114.3774 116.2329 88.1019 108.4533 114.0444 114.7001 92.1079 122.9173 122.6334 118.5244 120.81 120.6388 122.954 117.8899 119.149 120.2944 120.7093 118.9767 120.5197 118.7069 120.7733 120.1454 119.6968 120.1574 119.9959 119.9052 120.0988 119.8888 120.034 120.0767 118.3962 102.1013 102.2831 111.9453 111.7897 109.4398 122.5092 117.6477 119.8431 119.9373 120.148 119.9134 120.0538 119.1993 120.7462 120.0566 119.8553 120.0878 119.9699 119.8653 120.1645 120.1384 119.8912 119.9702 122.5077 117.667 119.8248 119.9483 120.0359 120.0139 120.0657 119.2304 120.7032 120.0527 119.8641 120.083 119.967 119.8833 120.1495 120.1403 119.8941 119.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 110.6918 -77.4798 -122.1861 49.6423 -5.5891 166.2393 5.6616 137.4711 -110.0402 21.7693 123.6339 -104.5566 -110.03 122.3288 5.5997 79.7526 -47.8885 -164.6177 2.0591 -176.0684 169.4488 -8.6787 -5.6387 -137.6519 110.3009 -21.7122 -123.7743 104.2126 -60.437 62.9577 176.226 57.3745 -179.2309 -65.9626 -20.4113 160.5622 161.5009 -17.5256 -179.4775 -1.1037 -0.4627 177.9111 179.981 -0.128 0.9164 -179.1926 -0.2701 179.4892 -178.6719 1.0874 -0.6352 179.4722 179.476 -0.4165 0.5585 -179.7074 -179.1996 0.5345 -0.1073 -179.8414 179.785 0.051 42.3272 -137.79 169.9714 -10.1458 -65.5154 114.3674 -39.3573 140.8862 -167.0333 13.2102 68.3628 -111.3937 179.5844 -0.8191 -0.296 179.3006 -179.5727 0.7243 0.3133 -179.3897 0.0779 179.8969 -179.5196 0.2994 -0.1123 -179.9504 179.586 -0.2521 0.1239 179.9571 -179.6946 0.1385 -0.1067 -179.9398 179.7308 -0.1023 -179.3919 1.1154 0.3595 -179.1332 179.3652 -0.9454 -0.3981 179.2913 -0.0702 -179.8758 179.4226 -0.383 0.1469 179.9915 -179.5378 0.3068 -0.1822 -179.9913 179.6229 -0.1862 0.1439 179.9529 -179.7003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0336044040 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.492783 0.000000 2.133930 1.498922 0.000000 1.106477 2.190163 2.866394 0.000000 1.103342 2.211934 2.970855 1.792921 0.000000 2.864003 2.200233 1.106729 3.273226 3.857732 0.000000 2.973629 2.220127 1.104130 3.861879 3.568998 1.793750 0.000000 1.483241 2.071680 1.480576 2.189163 2.185756 2.179961 2.185734 0.000000 2.640418 1.433590 2.750342 3.140398 3.012760 3.289097 3.173209 3.487928 0.000000 2.962434 2.296385 3.769334 3.265440 3.002785 4.364941 4.254628 4.162362 1.235534 0.000000 3.980839 2.550584 3.358282 4.509755 4.418585 3.660040 3.446869 4.498911 1.499435 2.379731 0.000000 4.510997 3.026495 3.230558 5.028611 5.164870 3.184120 3.177281 4.628053 2.548818 3.638852 1.400986 0.000000 5.097216 3.778376 4.694988 5.614099 5.330971 5.056899 4.672090 5.755853 2.485804 2.812124 1.401666 2.416694 0.000000 5.897661 4.410999 4.498386 6.419209 6.517674 4.355274 4.259782 5.940173 3.819607 4.790670 2.424543 1.394494 2.787247 0.000000 4.116082 2.740192 2.539925 4.585226 4.931679 2.228552 2.602856 3.984095 2.792211 3.986311 2.171076 1.090833 3.412701 2.146717 0.000000 6.354670 4.954993 5.639793 6.886156 6.646644 5.863556 5.461773 6.851889 3.776919 4.196993 2.425279 2.790899 1.391515 2.415910 3.881361 0.000000 5.158932 4.045733 5.183364 5.636313 5.196366 5.679688 5.236597 6.030361 2.653095 2.482787 2.151024 3.400233 1.091823 3.878952 4.308989 2.164037 0.000000 6.694140 5.211790 5.560307 7.231716 7.158351 5.575810 5.291209 6.931701 4.300010 5.016343 2.801584 2.417195 2.414545 1.394601 3.398222 1.396617 3.409708 0.000000 6.515095 5.070348 4.874505 7.013603 7.226290 4.538342 4.578467 6.353062 4.701582 5.749507 3.411894 2.155671 3.879482 1.092289 2.464156 3.407496 4.971137 2.160684 0.000000 7.242121 5.899778 6.663697 7.765808 7.432979 6.935944 6.464442 7.821008 4.640885 4.853352 3.413700 3.883330 2.155343 3.406945 4.973775 1.092434 2.494814 2.161993 4.311388 0.000000 7.769014 6.282516 6.543844 8.307635 8.237727 6.499108 6.206698 7.945939 5.392503 6.084965 3.894174 3.407209 3.404990 2.159622 4.297103 2.161889 4.314346 1.092592 2.490215 2.492026 0.000000 2.782387 3.585366 2.776357 2.922210 3.445268 2.902749 3.439239 1.682211 5.010712 5.645076 5.985472 5.917631 7.305576 7.177739 5.083561 8.355917 7.623832 8.301806 7.416810 9.363276 9.277399 0.000000 3.454263 4.103547 3.425552 3.153135 4.316166 3.094187 4.278703 2.737183 5.423063 6.047382 6.332730 6.144966 7.693219 7.368390 5.222801 8.700070 8.067915 8.559821 7.520292 9.734945 9.510801 1.502679 0.000000 3.304337 4.574828 4.160782 3.323526 3.453652 4.557977 4.758201 2.720720 5.905830 6.232319 7.113455 7.317031 8.311991 8.639082 6.615602 9.492842 8.421168 9.639607 9.001401 10.423494 10.661554 1.814562 2.754766 0.000000 3.588025 4.862678 4.562936 3.891683 3.330342 5.221202 4.940315 3.123517 6.087037 6.312691 7.313576 7.660333 8.387045 8.964335 7.091624 9.588006 8.393246 9.847603 9.409179 10.447892 10.870697 2.826594 4.046675 1.401350 0.000000 4.245802 5.578866 5.280375 3.921252 4.414907 5.513534 5.999410 3.897646 6.855322 7.068753 8.120183 8.335234 9.321538 9.674792 7.601021 10.533493 9.391970 10.693596 10.021102 11.463311 11.725196 2.757709 3.038095 1.398813 2.423093 0.000000 4.681017 6.042581 5.901468 4.852570 4.221494 6.578169 6.280996 4.455236 7.163018 7.209654 8.465048 8.925746 9.453036 10.244181 8.409563 10.701847 9.341321 11.061966 10.737770 11.505772 12.098746 4.114539 5.168284 2.419305 1.393101 2.792680 0.000000 3.396472 4.460965 4.101159 3.996486 3.062469 4.900645 4.271021 2.814785 5.637261 5.943114 6.760836 7.103861 7.785265 8.353592 6.603192 8.934801 7.815758 9.189556 8.811714 9.774472 10.187754 2.983362 4.402303 2.166934 1.092624 3.414636 2.157014 0.000000 5.203293 6.633340 6.473066 4.878071 5.120820 6.813986 7.144354 5.029273 7.826940 7.880543 9.171436 9.512045 10.291387 10.872002 8.844434 11.556753 10.248069 11.821782 11.278684 12.435120 12.872363 4.069576 4.426659 2.419935 2.794680 1.394730 2.419078 3.887276 0.000000 4.540324 5.751184 5.407315 4.037607 4.925351 5.425298 6.220730 4.181952 7.023489 7.294208 8.226561 8.334179 9.479715 9.648417 7.530542 10.651438 9.619013 10.728876 9.925971 11.614423 11.741222 2.849827 2.561259 2.154344 3.408438 1.092472 3.885062 4.310603 2.167190 0.000000 5.386336 6.833071 6.735276 5.279733 5.038598 7.270063 7.263772 5.254933 7.963416 7.944242 9.325892 9.775870 10.351247 11.129360 9.202476 11.633853 10.225146 11.989875 11.603227 12.454860 13.043862 4.605519 5.321543 2.791987 2.416707 2.415343 1.396675 3.406529 1.394691 3.410616 0.000000 5.259268 6.545884 6.464070 5.564858 4.625257 7.249154 6.711853 5.090356 7.564039 7.548219 8.838237 9.374683 9.723060 10.658763 8.945340 10.960895 9.544354 11.389635 11.196223 11.703481 12.413033 4.982480 6.147752 3.409240 2.156171 3.885030 1.092356 2.481775 3.409084 4.977399 2.161864 0.000000 6.070605 7.495478 7.373899 5.603696 6.030224 7.626149 8.104945 5.966886 8.656764 8.660877 10.015040 10.350272 11.136579 11.713661 9.662699 12.411116 11.078851 12.676239 12.105733 13.289350 13.728955 4.914908 5.009563 3.409234 3.887068 2.157771 3.409954 4.979655 1.092392 2.497230 2.160926 4.312197 0.000000 6.351053 7.811143 7.783547 6.221420 5.907261 8.345720 8.293996 6.306073 8.878291 8.766331 10.268646 10.782180 11.237435 12.139491 10.244056 12.541310 11.043289 12.957176 12.643358 13.324639 14.017114 5.698059 6.378018 3.884642 3.405844 3.405618 2.160013 4.306795 2.159074 4.314762 1.092655 2.488833 2.489438 0.000000 4.166922 4.599339 3.334090 4.582845 4.743168 3.367799 3.474119 2.724440 5.998337 6.832018 6.677848 6.336889 7.998110 7.407494 5.438451 8.866283 8.460711 8.606701 7.453278 9.894035 9.476732 1.814866 2.752532 2.962842 3.564942 3.952814 4.836443 3.417427 5.130227 4.092532 5.494238 5.540024 5.991172 6.542814 0.000000 4.539051 4.857116 3.597267 5.215365 4.891432 3.920905 3.337019 3.107208 6.159871 7.000895 6.746592 6.452179 7.959419 7.439544 5.686118 8.773454 8.401179 8.542867 7.516048 9.748542 9.376611 2.826764 4.040665 3.590779 3.658184 4.783924 4.876701 3.145414 5.769442 5.165748 5.807057 5.329100 6.732327 6.790730 1.401246 0.000000 5.314008 5.642414 4.308209 5.570250 6.005419 4.010773 4.460670 3.919646 7.015122 7.914388 7.567193 7.026559 8.928298 7.983180 6.027452 9.695597 9.486829 9.274819 7.855025 10.756739 10.073420 2.758481 3.041417 3.927520 4.727836 4.579717 5.890662 4.729503 5.774239 4.447285 6.339045 6.658776 6.472846 7.356503 1.399088 2.423018 0.000000 5.886158 6.055703 4.710401 6.582106 6.232662 4.911961 4.247114 4.447279 7.287395 8.200831 7.688202 7.234777 8.859547 8.045791 6.469330 9.527484 9.380194 9.159490 7.977968 10.490181 9.888713 4.114992 5.163447 4.853357 4.858961 5.946364 5.947017 4.328506 6.863992 6.285330 6.863171 6.296649 7.782533 7.781957 2.419512 1.393290 2.792656 0.000000 4.043279 4.409385 3.364518 4.860412 4.193114 3.981543 3.032965 2.773129 5.637135 6.381861 6.304400 6.207911 7.426620 7.245086 5.584008 8.307159 7.765932 8.227416 7.465822 9.228183 9.100454 2.981417 4.391815 3.466855 3.189569 4.801748 4.394365 2.417252 5.673442 5.353715 5.505128 4.701664 6.711655 6.457760 2.165543 1.092502 3.413771 2.158154 0.000000 6.503140 6.702651 5.274208 6.867877 7.140452 4.985711 5.177082 5.049213 8.023809 8.993592 8.417948 7.752159 9.739436 8.551667 6.772475 10.383002 10.363764 9.846071 8.299034 11.433120 10.552091 4.070161 4.428477 5.108380 5.707622 5.784752 6.802804 5.585876 6.868919 5.711732 7.318854 7.454684 7.560389 8.280146 2.420173 2.794688 1.394561 2.419123 3.887150 0.000000 5.459904 5.831413 4.609403 5.503918 6.248527 4.129996 4.973501 4.214152 7.190498 8.050953 7.780923 7.227841 9.173524 8.207069 6.183295 9.960734 9.732707 9.530468 8.060990 11.038015 10.338361 2.851350 2.570926 4.051957 5.101588 4.419440 6.213606 5.286299 5.669538 4.031374 6.454348 7.094963 6.228399 7.468870 2.154901 3.408573 1.092439 3.885007 4.309773 2.166556 0.000000 6.744393 6.880417 5.443212 7.300956 7.236617 5.373514 5.086656 5.262571 8.144273 9.120946 8.472952 7.847805 9.708506 8.581683 6.973648 10.305629 10.315548 9.792777 8.358270 11.309402 10.465346 4.606036 5.319867 5.490286 5.761126 6.374403 6.825914 5.419925 7.351299 6.516338 7.549896 7.294498 8.152495 8.470761 2.792216 2.416723 2.415283 1.396561 3.407095 1.394831 3.410273 0.000000 6.433830 6.541284 5.275625 7.237216 6.646889 5.611844 4.640300 5.074025 7.671135 8.560440 8.002045 7.595957 9.066891 8.325178 6.943505 9.679383 9.560438 9.340193 8.281615 10.583237 10.025376 4.982912 6.141422 5.567929 5.326654 6.727668 6.317726 4.645490 7.535955 7.175850 7.355540 6.488639 8.495080 8.208721 3.409445 2.156436 3.885006 1.092358 2.483711 3.409110 4.977341 2.161712 0.000000 7.416559 7.582336 6.153168 7.694883 8.111964 5.726303 6.095335 5.993751 8.884560 9.877483 9.218426 8.457013 10.553464 9.180465 7.441003 11.137978 11.225414 10.512137 8.826679 12.200609 11.166421 4.915723 5.013878 5.959275 6.658817 6.469968 7.703245 6.617157 7.542197 6.261427 8.099154 8.394323 8.127801 9.034140 3.409602 3.887093 2.157826 3.409886 4.979544 1.092409 2.496644 2.160908 4.312049 0.000000 7.793248 7.863264 6.412277 8.377826 8.264265 6.323151 5.959835 6.314323 9.080128 10.085777 9.310108 8.615169 10.504744 9.232515 7.767603 11.011298 11.148127 10.425188 8.927994 11.995403 11.022035 5.698540 6.376392 6.538026 6.741269 7.393395 7.740144 6.367036 8.314510 7.534604 8.469486 8.139810 9.092159 9.344386 3.884839 3.405888 3.405481 2.159916 4.307701 2.159122 4.314222 1.092623 2.488675 2.489243 0.000000 0.2888947 0.1071210 0.0865297 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 479 479 479 479 479 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1395.11984473955 -1395.11984474 1 0.7651 1.382874074556e+03 -7.842489225715e+03 2.771717516072e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589443485 LenY= 8589203875 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7651 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: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 13733 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.96D-14 1.00D-09 XBig12= 2.66D+02 3.40D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.96D-14 1.00D-09 XBig12= 2.45D+01 6.75D-01. 135 vectors produced by pass 2 Test12= 6.96D-14 1.00D-09 XBig12= 7.15D-01 1.97D-01. 135 vectors produced by pass 3 Test12= 6.96D-14 1.00D-09 XBig12= 1.57D-02 1.65D-02. 135 vectors produced by pass 4 Test12= 6.96D-14 1.00D-09 XBig12= 2.33D-04 2.28D-03. 135 vectors produced by pass 5 Test12= 6.96D-14 1.00D-09 XBig12= 2.96D-06 1.95D-04. 134 vectors produced by pass 6 Test12= 6.96D-14 1.00D-09 XBig12= 2.71D-08 1.30D-05. 90 vectors produced by pass 7 Test12= 6.96D-14 1.00D-09 XBig12= 2.20D-10 1.15D-06. 13 vectors produced by pass 8 Test12= 6.96D-14 1.00D-09 XBig12= 1.93D-12 8.73D-08. 3 vectors produced by pass 9 Test12= 6.96D-14 1.00D-09 XBig12= 1.98D-14 9.18D-09. 1 vectors produced by pass 10 Test12= 6.96D-14 1.00D-09 XBig12= 3.50D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1051 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.832 -46.368 364.548 -21.592 8.176 366.351 253.529 -31.823 301.351 9.417 2.826 296.918 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 H H H H N C O C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H 13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.03468 0.15078 -0.03448 0.01770 0.01461 0.01836 0.01487 0.00281 -0.04892 0.09932 -0.00277 0.00074 -0.00126 -0.00011 0.00010 -0.00023 0.00003 0.00037 0.00001 -0.00002 -0.00003 -0.00333 0.00009 0.00021 -0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 -0.00007 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -38.98791 169.50616 -38.76254 79.11124 65.30309 82.07814 66.48769 0.90918 -55.00075 -60.20979 -3.11579 0.83460 -1.41687 -0.12389 0.46636 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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 14.9240 24.3406 25.9326 32.3173 38.9682 49.9310 65.8468 86.2254 110.0116 119.3346 152.3459 163.8376 180.5446 198.6260 219.1940 241.5600 249.2951 287.9703 306.6496 325.2585 353.5273 387.2661 415.9430 418.9589 422.6330 423.5997 458.3098 460.3816 473.7137 529.3550 558.3405 587.9413 629.4111 631.4102 632.7374 640.0766 687.0985 708.0311 725.0639 725.4841 726.5619 730.7038 746.1547 782.4105 791.2535 815.8945 819.2216 883.7264 886.3327 890.9481 897.5864 960.1799 972.4614 978.4440 978.9784 1008.0531 1018.7604 1019.3257 1020.5825 1029.4883 1029.6520 1033.1081 1050.2255 1053.4507 1054.0983 1056.7029 1057.0887 1058.5437 1099.4942 1103.1417 1104.7125 1109.9984 1119.2646 1133.6385 1147.3612 1150.5625 1164.4735 1167.8011 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