Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 1-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 332.19700639999974 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;6;7;8;3;4;5;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9191,-1.9713,-.367;1.9091,2.5345,.6021;-3.1086,2.397,.3805;-5.4466,1.6255,-.5247;-5.9878,-.4817,.1802;2.7743,-.0474,.1009;5.5823,-.5238,.2503;-1.9086,-1.4292,-.363;5.0426,.3687,-.7815;3.72,.9974,-.3181;3.3006,-1.0404,1.0427;4.6334,-1.5957,.5435;1.4107,.2667,.1144;6.0728,1.4527,-1.0937;.4624,-.7323,-.1283;-.9157,-.4508,-.123;1.0052,1.5724,.3687;-1.3005,.8848,.1378;-.3502,1.8859,.3812;-1.5192,-2.812,-.6326;-2.7419,1.2499,.1571;-3.2421,-1.0624,-.3415;-3.7186,.1654,-.1068;-1.4249,-3.6209,.6446;-5.1677,.3669,-.1238;5.6646,.0255,1.0939;4.8581,-.2434,-1.6643;3.2668,1.4772,-1.1856;3.9338,1.5806,.5776;3.5015,-.4973,1.9662;2.5852,-1.8627,1.0386;4.4406,-2.0845,-.4115;5.0746,-2.1598,1.3652;6.4625,1.8627,-.162;6.8906,1.0213,-1.6709;5.6004,2.2475,-1.6709;-.6658,2.91,.5806;-2.3324,-3.2382,-1.2202;-.5141,-2.7591,-1.051;-3.9995,-1.8233,-.5299;-1.4427,-4.6838,.4037;-.4945,-3.3805,1.1591;-2.2696,-3.3805,1.2901; g16 Output=mol.log NProcShared=48 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 NEW-compound opt 6-31G** 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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 18 19 20 20 20 21 22 22 23 24 24 24 15 17 21 25 25 10 11 13 9 12 26 16 20 22 10 14 27 28 29 12 30 31 32 33 15 17 34 35 36 16 18 19 19 21 37 24 38 39 23 23 40 25 41 42 43 1.3419 1.3406 1.2248 1.35 1.2186 1.4702 1.4663 1.3994 1.4671 1.4613 1.01 1.4145 1.4617 1.3832 1.536 1.5277 1.09 1.09 1.09 1.5277 1.09 1.09 1.09 1.09 1.3986 1.3907 1.09 1.09 1.09 1.4066 1.4142 1.3912 1.4016 1.487 1.09 1.5147 1.09 1.09 1.4831 1.3378 1.09 1.4631 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 10 10 11 9 9 12 16 16 20 7 7 7 10 10 14 6 6 6 9 9 28 6 6 6 12 12 30 7 7 7 11 11 32 6 6 15 9 9 9 34 34 35 1 1 13 8 8 15 2 2 13 16 16 19 17 17 18 8 8 8 24 24 38 3 3 18 8 8 23 21 21 22 20 20 20 41 41 42 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 11 13 13 12 26 26 20 22 22 10 14 27 14 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 15 17 17 34 35 36 35 36 36 13 16 16 15 18 18 13 19 19 19 21 21 18 37 37 24 38 39 38 39 39 18 23 23 23 40 40 22 25 25 41 42 43 42 43 43 5 23 23 115.6856 118.0367 119.707 110.3936 106.6519 106.5112 119.9125 119.3849 120.7025 110.7064 109.1055 106.8751 110.6026 109.1724 110.3109 110.425 105.7949 105.7952 107.3408 107.3409 119.9999 110.4515 105.8381 105.838 107.2881 107.2881 119.9999 111.4351 105.5467 105.5467 107.1545 107.1545 120.0002 119.9133 119.778 120.3087 109.4712 109.4709 109.4712 109.4714 109.4714 109.4711 117.362 121.2592 121.3788 123.2766 119.5748 117.1486 120.6012 119.578 119.8208 121.4732 119.869 118.6578 119.8698 119.6976 120.4326 111.4857 105.6965 105.6964 106.9882 106.988 120.0003 121.5004 121.3394 117.1602 126.1218 118.8204 115.0578 117.889 123.6129 118.4981 109.4715 109.4712 109.4715 109.4709 109.4709 109.4713 125.7492 109.6605 124.5903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 12 12 12 26 26 26 9 9 9 26 26 26 20 20 22 22 16 16 16 22 22 22 16 16 20 20 7 7 7 14 14 14 27 27 27 7 7 7 10 10 10 27 27 27 6 6 6 30 30 30 31 31 31 6 6 17 17 6 6 15 15 1 1 13 13 8 8 15 15 2 2 13 13 16 16 21 21 16 16 19 19 8 8 8 38 38 38 39 39 39 3 3 18 18 8 8 40 40 21 21 22 22 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 20 20 20 20 20 20 22 22 22 22 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 9 28 29 9 28 29 12 30 31 12 30 31 15 17 15 17 10 14 27 10 14 27 11 32 33 11 32 33 15 18 15 18 24 38 39 24 38 39 23 40 23 40 6 28 29 6 28 29 6 28 29 34 35 36 34 35 36 34 35 36 7 32 33 7 32 33 7 32 33 1 16 1 16 2 19 2 19 8 18 8 18 19 21 19 21 18 37 18 37 17 37 17 37 3 23 3 23 41 42 43 41 42 43 41 42 43 22 25 22 25 21 25 21 25 4 5 4 5 49.9213 165.762 -65.9197 -158.5397 -42.6989 85.6193 -49.5843 66.2314 -165.4 159.3812 -84.8031 43.5655 149.5986 -30.3671 -60.0352 119.999 59.678 -178.3809 -59.1089 -55.6421 66.299 -174.429 -59.746 56.2381 -175.7302 55.6625 171.6466 -60.3217 0.0402 -179.9663 -179.855 0.1386 89.9977 -154.1041 -25.9002 -90.1085 25.7897 153.9936 -0.1386 179.8611 179.967 -0.0332 -53.6551 -168.5253 61.2155 -174.714 70.4158 -59.8434 63.731 -51.1393 178.6016 -46.5271 73.473 -166.5273 75.4766 -164.5233 -44.5236 -163.6425 -43.6424 76.3573 53.3797 -61.615 168.3744 -61.5262 -176.5209 53.4685 168.2855 53.2908 -76.7198 0.0278 -179.9579 179.9934 0.0076 -0.0355 179.945 179.9989 -0.0206 0.0222 -179.9715 -179.9926 0.0136 179.9835 -0.0297 -0.0225 179.9642 179.9925 -0.0076 0.0118 -179.9883 0.0102 -179.9897 -179.9767 0.0233 179.9561 -0.0837 -0.0567 179.9034 162.535 -77.4653 42.535 47.4309 167.4306 -72.5691 -82.3612 37.6386 157.6389 -179.9492 0.0511 0.0906 -179.9091 0.0192 -179.9811 -179.9806 0.0192 30.0171 -149.9923 -149.9826 30.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 43 1.00e+00 60 F Berny optimization. local minimum Step number 24 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00265 0.00323 0.00357 0.00631 0.00700 0.00909 0.01200 0.01207 0.01362 0.01617 0.01713 0.01749 0.01800 0.01965 0.02040 0.02129 0.02145 0.02254 0.02391 0.02492 0.02742 0.02841 0.03125 0.03638 0.03925 0.04444 0.04572 0.04721 0.04780 0.04982 0.05315 0.05503 0.05549 0.05615 0.05618 0.05707 0.05856 0.06028 0.06514 0.07713 0.08885 0.08924 0.09211 0.09432 0.09512 0.09654 0.11480 0.12256 0.13135 0.14632 0.15458 0.15918 0.15946 0.15968 0.16000 0.16004 0.16007 0.16057 0.16288 0.18217 0.20677 0.21665 0.21986 0.23156 0.23339 0.23810 0.24459 0.24820 0.24985 0.25103 0.25227 0.25655 0.26126 0.27600 0.28367 0.29651 0.30103 0.30790 0.31144 0.31907 0.33146 0.33487 0.34310 0.34616 0.34699 0.34764 0.34768 0.34804 0.34810 0.34811 0.34812 0.34813 0.34813 0.34817 0.34823 0.34838 0.34860 0.34886 0.35096 0.35485 0.35896 0.36183 0.36602 0.40013 0.41068 0.41746 0.42493 0.44061 0.44530 0.45698 0.45941 0.46649 0.47390 0.48244 0.54335 0.55425 0.56419 0.57308 0.59702 0.75486 0.91761 0.93966 -5.90396697e-12 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 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 2.57025 2.56464 2.35052 2.37231 2.39176 2.77153 2.78024 2.64586 2.78339 2.77357 1.92963 2.64092 2.80385 2.57649 2.91103 2.88647 2.07713 2.06508 2.08382 2.89473 2.08708 2.06095 2.07379 2.06939 2.64953 2.67060 2.07229 2.06631 2.06796 2.66516 2.68033 2.59346 2.65077 2.81991 2.04724 2.88697 2.06190 2.05497 2.74643 2.58874 2.04831 2.91879 2.06821 2.06385 2.06741 1.97048 2.09676 2.06384 1.94983 1.88815 1.89433 2.17130 2.06792 2.04210 1.96381 1.91883 1.85911 1.94177 1.87240 1.90472 1.91342 1.89980 1.95117 1.91828 1.90078 1.88008 1.91091 1.92369 1.90991 1.91426 1.92298 1.88194 1.98471 1.88647 1.90050 1.89503 1.91454 1.87964 2.08541 2.18502 2.01213 1.93663 1.92607 1.93820 1.88591 1.88186 1.89349 2.01760 2.09227 2.17323 2.17125 2.06691 2.04459 2.07221 2.07185 2.13900 2.08559 2.14522 2.05235 2.11097 2.10869 2.06312 1.97541 1.84543 1.90347 1.91976 1.94301 1.87151 2.07771 2.20839 1.99707 2.22496 2.01936 2.03886 2.06400 2.20072 2.01843 1.90945 1.94557 1.93514 1.88479 1.88902 1.89832 2.21343 2.05824 2.01144 1.00273 3.10154 -1.10688 -2.71361 -0.61480 1.45996 -0.98610 1.12105 -3.09538 2.71848 -1.45756 0.60920 2.61685 -0.48515 -1.12941 2.05178 0.90383 3.07855 -1.14312 -1.18022 0.99450 3.05601 -0.89947 1.20596 -3.03997 1.18093 -2.99682 -0.95957 0.09068 -3.08379 -3.11858 -0.00987 1.36271 -2.81787 -0.81039 -1.71213 0.39048 2.39795 0.01557 -3.12823 3.09451 -0.04929 -0.94926 -3.03677 1.19058 -3.11131 1.08436 -0.97147 1.08979 -0.99773 -3.05356 -1.12161 0.96831 3.06875 1.06577 -3.12749 -1.02705 3.12848 -1.06479 1.03565 0.92599 -1.17462 3.05876 -1.18688 2.99569 0.94588 3.02732 0.92670 -1.12311 0.02263 -3.13297 3.12844 -0.02716 -0.06463 3.09397 3.11508 -0.00950 -0.00247 -3.11157 -3.12950 0.04459 -3.13672 0.01329 -0.02561 3.12440 -3.09788 0.01255 0.02671 3.13714 -0.00801 -3.11924 3.12561 0.01438 3.11753 -0.01940 -0.01580 3.13046 3.09514 -1.10465 1.01299 1.03534 3.11872 -1.04682 -1.03660 1.04679 -3.11875 -3.11405 0.03571 0.02247 -3.11095 -0.02264 3.11163 3.12118 -0.02774 0.13440 -3.01961 -2.99921 0.12996 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.57025 2.56464 2.35052 2.37231 2.39176 2.77153 2.78024 2.64586 2.78340 2.77357 1.92963 2.64091 2.80385 2.57649 2.91103 2.88647 2.07713 2.06508 2.08382 2.89473 2.08708 2.06095 2.07379 2.06939 2.64953 2.67060 2.07229 2.06631 2.06796 2.66516 2.68033 2.59346 2.65077 2.81991 2.04724 2.88697 2.06190 2.05497 2.74643 2.58874 2.04831 2.91879 2.06821 2.06385 2.06741 1.97048 2.09676 2.06384 1.94983 1.88815 1.89433 2.17130 2.06792 2.04210 1.96381 1.91883 1.85911 1.94177 1.87240 1.90472 1.91342 1.89980 1.95117 1.91828 1.90078 1.88008 1.91091 1.92369 1.90991 1.91426 1.92298 1.88194 1.98471 1.88647 1.90050 1.89503 1.91454 1.87964 2.08541 2.18503 2.01213 1.93663 1.92607 1.93820 1.88591 1.88186 1.89349 2.01760 2.09227 2.17323 2.17125 2.06691 2.04459 2.07221 2.07185 2.13900 2.08559 2.14522 2.05234 2.11097 2.10869 2.06312 1.97541 1.84543 1.90347 1.91976 1.94301 1.87151 2.07771 2.20839 1.99707 2.22496 2.01936 2.03886 2.06400 2.20072 2.01843 1.90945 1.94557 1.93514 1.88479 1.88902 1.89832 2.21343 2.05824 2.01144 1.00273 3.10154 -1.10688 -2.71361 -0.61481 1.45995 -0.98610 1.12105 -3.09538 2.71848 -1.45755 0.60921 2.61685 -0.48515 -1.12941 2.05177 0.90383 3.07855 -1.14312 -1.18022 0.99450 3.05602 -0.89947 1.20596 -3.03998 1.18093 -2.99683 -0.95958 0.09070 -3.08377 -3.11857 -0.00986 1.36269 -2.81789 -0.81041 -1.71214 0.39047 2.39795 0.01557 -3.12823 3.09449 -0.04930 -0.94926 -3.03677 1.19058 -3.11131 1.08436 -0.97147 1.08978 -0.99773 -3.05356 -1.12161 0.96831 3.06875 1.06577 -3.12749 -1.02705 3.12848 -1.06479 1.03565 0.92599 -1.17462 3.05876 -1.18688 2.99569 0.94588 3.02731 0.92670 -1.12311 0.02263 -3.13297 3.12844 -0.02716 -0.06463 3.09397 3.11508 -0.00950 -0.00247 -3.11157 -3.12950 0.04459 -3.13672 0.01329 -0.02561 3.12439 -3.09788 0.01256 0.02671 3.13715 -0.00801 -3.11924 3.12561 0.01438 3.11753 -0.01940 -0.01580 3.13045 3.09514 -1.10466 1.01299 1.03533 3.11872 -1.04682 -1.03660 1.04679 -3.11875 -3.11405 0.03571 0.02247 -3.11095 -0.02264 3.11163 3.12118 -0.02773 0.13439 -3.01962 -2.99923 0.12995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000050 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.177396e-11 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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 18 19 20 20 20 21 22 22 23 24 24 24 15 17 21 25 25 10 11 13 9 12 26 16 20 22 10 14 27 28 29 12 30 31 32 33 15 17 34 35 36 16 18 19 19 21 37 24 38 39 23 23 40 25 41 42 43 1.3601 1.3571 1.2438 1.2554 1.2657 1.4666 1.4712 1.4001 1.4729 1.4677 1.0211 1.3975 1.4837 1.3634 1.5404 1.5275 1.0992 1.0928 1.1027 1.5318 1.1044 1.0906 1.0974 1.0951 1.4021 1.4132 1.0966 1.0934 1.0943 1.4103 1.4184 1.3724 1.4027 1.4922 1.0834 1.5277 1.0911 1.0874 1.4533 1.3699 1.0839 1.5446 1.0944 1.0921 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 9 9 12 16 16 20 7 7 7 10 10 14 6 6 6 9 9 28 6 6 6 12 12 30 7 7 7 11 11 32 6 6 15 9 9 9 34 34 35 1 1 13 8 8 15 2 2 13 16 16 19 17 17 18 8 8 8 24 24 38 3 3 18 8 8 23 21 21 22 20 20 20 41 41 42 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 11 13 13 12 26 26 20 22 22 10 14 27 14 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 15 17 17 34 35 36 35 36 36 13 16 16 15 18 18 13 19 19 19 21 21 18 37 37 24 38 39 38 39 39 18 23 23 23 40 40 22 25 25 41 42 43 42 43 43 5 23 23 112.9002 120.1356 118.2496 111.7172 108.1832 108.537 124.4066 118.4828 117.0038 112.5178 109.9407 106.5191 111.2551 107.2804 109.1323 109.6307 108.8504 111.7937 109.9095 108.9068 107.7209 109.4869 110.2195 109.4298 109.6792 110.1789 107.8274 113.7156 108.087 108.8909 108.5772 109.6953 107.6954 119.4854 125.1927 115.2866 110.9607 110.3555 111.0509 108.0547 107.8226 108.4889 115.6 119.8783 124.5169 124.4034 118.4253 117.1461 118.729 118.7082 122.5558 119.4956 122.912 117.5907 120.9495 120.8193 118.208 113.1827 105.7352 109.0609 109.9942 111.3266 107.2295 119.044 126.5316 114.4238 127.4809 115.7008 116.8182 118.2588 126.0921 115.6476 109.4035 111.4732 110.8756 107.9905 108.2331 108.7655 126.8203 117.9286 115.2468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 12 12 12 26 26 26 9 9 9 26 26 26 20 20 22 22 16 16 16 22 22 22 16 16 20 20 7 7 7 14 14 14 27 27 27 7 7 7 10 10 10 27 27 27 6 6 6 30 30 30 31 31 31 6 6 17 17 6 6 15 15 1 1 13 13 8 8 15 15 2 2 13 13 16 16 21 21 16 16 19 19 8 8 8 38 38 38 39 39 39 3 3 18 18 8 8 40 40 21 21 22 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 20 20 20 20 20 20 22 22 22 22 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 9 28 29 9 28 29 12 30 31 12 30 31 15 17 15 17 10 14 27 10 14 27 11 32 33 11 32 33 15 18 15 18 24 38 39 24 38 39 23 40 23 40 6 28 29 6 28 29 6 28 29 34 35 36 34 35 36 34 35 36 7 32 33 7 32 33 7 32 33 1 16 1 16 2 19 2 19 8 18 8 18 19 21 19 21 18 37 18 37 17 37 17 37 3 23 3 23 41 42 43 41 42 43 41 42 43 22 25 22 25 21 25 21 25 4 5 4 57.4525 177.7053 -63.4198 -155.4782 -35.2254 83.6495 -56.4996 64.2313 -177.3522 155.7572 -83.5118 34.9047 149.9346 -27.7969 -64.7103 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 332.19700639999974 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;6;7;8;3;4;5;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9531,-1.8642,-.397;1.7902,2.6372,.7477;-3.115,2.4861,.4166;-5.776,1.4718,-.1908;-5.8709,-.7729,-.3765;2.7894,.017,.1193;5.5876,-.6803,.1052;-1.8834,-1.3796,-.3863;5.0423,.3365,-.8103;3.7877,1.0281,-.2441;3.2955,-.9632,1.0928;4.5565,-1.6316,.5364;1.4312,.3541,.1634;6.1249,1.3551,-1.162;.4677,-.6241,-.1203;-.9246,-.3993,-.1167;.9205,1.6439,.4336;-1.3659,.9236,.1422;-.4223,1.9264,.4097;-1.5767,-2.8147,-.6051;-2.8073,1.3095,.1555;-3.1992,-1.0223,-.3766;-3.7234,.2219,-.1444;-1.3085,-3.5769,.6915;-5.2613,.3279,-.2402;5.954,-.2027,.93;4.7382,-.1954,-1.7228;3.3581,1.6939,-.9967;4.0798,1.6448,.6221;3.5303,-.4645,2.0498;2.5269,-1.7123,1.2864;4.2746,-2.2441,-.3294;4.984,-2.2996,1.2916;6.4416,1.9137,-.273;7.0023,.8502,-1.5754;5.7606,2.0773,-1.8991;-.7833,2.9248,.6254;-2.4508,-3.2307,-1.1084;-.7388,-2.8978,-1.2933;-3.9045,-1.8202,-.5786;-1.1369,-4.6334,.4633;-.4233,-3.1944,1.2042;-2.1649,-3.5076,1.3687; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 332.19700639999974 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;6;7;8;3;4;5;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9531,-1.8642,-.397;1.7902,2.6372,.7477;-3.115,2.4861,.4166;-5.776,1.4718,-.1908;-5.8709,-.7729,-.3765;2.7894,.017,.1193;5.5876,-.6803,.1052;-1.8834,-1.3796,-.3863;5.0423,.3365,-.8103;3.7877,1.0281,-.2441;3.2955,-.9632,1.0928;4.5565,-1.6316,.5364;1.4312,.3541,.1634;6.1249,1.3551,-1.162;.4677,-.6241,-.1203;-.9246,-.3993,-.1167;.9205,1.6439,.4336;-1.3659,.9236,.1422;-.4223,1.9264,.4097;-1.5767,-2.8147,-.6051;-2.8073,1.3095,.1555;-3.1992,-1.0223,-.3766;-3.7234,.2219,-.1444;-1.3085,-3.5769,.6915;-5.2613,.3279,-.2402;5.954,-.2027,.93;4.7382,-.1954,-1.7228;3.3581,1.6939,-.9967;4.0798,1.6448,.6221;3.5303,-.4645,2.0498;2.5269,-1.7123,1.2864;4.2746,-2.2441,-.3294;4.984,-2.2996,1.2916;6.4416,1.9137,-.273;7.0023,.8502,-1.5754;5.7606,2.0773,-1.8991;-.7833,2.9248,.6254;-2.4508,-3.2307,-1.1084;-.7388,-2.8978,-1.2933;-3.9045,-1.8202,-.5786;-1.1369,-4.6334,.4633;-.4233,-3.1944,1.2042;-2.1649,-3.5076,1.3687; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 18 19 20 20 20 21 22 22 23 24 24 24 15 17 21 25 25 10 11 13 9 12 26 16 20 22 10 14 27 28 29 12 30 31 32 33 15 17 34 35 36 16 18 19 19 21 37 24 38 39 23 23 40 25 41 42 43 1.3601 1.3571 1.2438 1.2554 1.2657 1.4666 1.4712 1.4001 1.4729 1.4677 1.0211 1.3975 1.4837 1.3634 1.5404 1.5275 1.0992 1.0928 1.1027 1.5318 1.1044 1.0906 1.0974 1.0951 1.4021 1.4132 1.0966 1.0934 1.0943 1.4103 1.4184 1.3724 1.4027 1.4922 1.0834 1.5277 1.0911 1.0874 1.4533 1.3699 1.0839 1.5446 1.0944 1.0921 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 9 9 12 16 16 20 7 7 7 10 10 14 6 6 6 9 9 28 6 6 6 12 12 30 7 7 7 11 11 32 6 6 15 9 9 9 34 34 35 1 1 13 8 8 15 2 2 13 16 16 19 17 17 18 8 8 8 24 24 38 3 3 18 8 8 23 21 21 22 20 20 20 41 41 42 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 11 13 13 12 26 26 20 22 22 10 14 27 14 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 15 17 17 34 35 36 35 36 36 13 16 16 15 18 18 13 19 19 19 21 21 18 37 37 24 38 39 38 39 39 18 23 23 23 40 40 22 25 25 41 42 43 42 43 43 5 23 23 112.9002 120.1356 118.2496 111.7172 108.1832 108.537 124.4066 118.4828 117.0038 112.5178 109.9407 106.5191 111.2551 107.2804 109.1323 109.6307 108.8504 111.7937 109.9095 108.9068 107.7209 109.4869 110.2195 109.4298 109.6792 110.1789 107.8274 113.7156 108.087 108.8909 108.5772 109.6953 107.6954 119.4854 125.1927 115.2866 110.9607 110.3555 111.0509 108.0547 107.8226 108.4889 115.6 119.8783 124.5169 124.4034 118.4253 117.1461 118.729 118.7082 122.5558 119.4956 122.912 117.5907 120.9495 120.8193 118.208 113.1827 105.7352 109.0609 109.9942 111.3266 107.2295 119.044 126.5316 114.4238 127.4809 115.7008 116.8182 118.2588 126.0921 115.6476 109.4035 111.4732 110.8756 107.9905 108.2331 108.7655 126.8203 117.9286 115.2468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 12 12 12 26 26 26 9 9 9 26 26 26 20 20 22 22 16 16 16 22 22 22 16 16 20 20 7 7 7 14 14 14 27 27 27 7 7 7 10 10 10 27 27 27 6 6 6 30 30 30 31 31 31 6 6 17 17 6 6 15 15 1 1 13 13 8 8 15 15 2 2 13 13 16 16 21 21 16 16 19 19 8 8 8 38 38 38 39 39 39 3 3 18 18 8 8 40 40 21 21 22 22 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 20 20 20 20 20 20 22 22 22 22 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 9 28 29 9 28 29 12 30 31 12 30 31 15 17 15 17 10 14 27 10 14 27 11 32 33 11 32 33 15 18 15 18 24 38 39 24 38 39 23 40 23 40 6 28 29 6 28 29 6 28 29 34 35 36 34 35 36 34 35 36 7 32 33 7 32 33 7 32 33 1 16 1 16 2 19 2 19 8 18 8 18 19 21 19 21 18 37 18 37 17 37 17 37 3 23 3 23 41 42 43 41 42 43 41 42 43 22 25 22 25 21 25 21 25 4 5 4 5 57.4525 177.7053 -63.4198 -155.4782 -35.2254 83.6495 -56.4996 64.2313 -177.3522 155.7572 -83.5118 34.9047 149.9346 -27.7969 -64.7103 117.5582 51.7855 176.3879 -65.496 -67.6219 56.9805 175.0966 -51.5359 69.0964 -174.1777 67.6623 -171.7053 -54.9794 5.1956 -176.6881 -178.6815 -0.5653 78.0773 -161.452 -46.4322 -98.0979 22.3728 137.3926 0.8921 -179.2342 177.3022 -2.8241 -54.3884 -173.9941 68.2153 -178.2649 62.1294 -55.6612 62.4402 -57.1655 -174.9561 -64.2634 55.4802 175.8266 61.0644 -179.192 -58.8456 179.2485 -61.0079 59.3386 53.0555 -67.301 175.2539 -68.0032 171.6403 54.1952 173.4524 53.0958 -64.3492 1.2967 -179.5058 179.2464 -1.556 -3.7029 177.2716 178.4811 -0.5445 -0.1418 -178.28 -179.3072 2.5546 -179.7206 0.7615 -1.4672 179.0149 -177.4956 0.7193 1.5302 179.7451 -0.459 -178.7194 179.0843 0.8239 178.6214 -1.1115 -0.9051 179.362 177.3386 -63.2921 58.0401 59.3204 178.6897 -59.9781 -59.3926 59.9767 -178.6911 -178.4219 2.0461 1.2875 -178.2445 -1.2972 178.2834 178.8304 -1.5891 7.7005 -173.011 -171.8423 7.4462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00237 0.00238 0.00246 0.00342 0.00397 0.00541 0.00576 0.00800 0.00818 0.00944 0.01203 0.01408 0.01519 0.01672 0.01747 0.01935 0.02068 0.02163 0.02248 0.02401 0.02429 0.02537 0.02791 0.03211 0.03717 0.03968 0.04120 0.04393 0.04394 0.04446 0.04466 0.04561 0.04567 0.04622 0.04831 0.04850 0.04991 0.05396 0.06083 0.06142 0.07244 0.07657 0.08187 0.08295 0.08503 0.08884 0.09552 0.10062 0.10981 0.11744 0.12013 0.12174 0.12434 0.12485 0.12541 0.13527 0.14800 0.15321 0.15534 0.16380 0.17212 0.17878 0.18104 0.18404 0.18755 0.19369 0.19490 0.19976 0.20509 0.20604 0.21251 0.22109 0.22280 0.22859 0.23691 0.24040 0.25756 0.26425 0.26737 0.27377 0.28403 0.28717 0.29432 0.30378 0.30772 0.31103 0.32153 0.32428 0.32875 0.33119 0.33415 0.33459 0.33782 0.33991 0.34070 0.34201 0.34278 0.34485 0.34589 0.34721 0.34948 0.35181 0.35462 0.35867 0.36058 0.36800 0.37414 0.38234 0.40578 0.41190 0.42339 0.43004 0.43243 0.44777 0.45122 0.49872 0.50998 0.52290 0.52385 0.57274 0.69110 0.73048 0.75299 Angle between quadratic step and forces= 68.81 degrees. 1 2 0.00001875 0.00000000 0.00000000 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 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 2.57025 2.56464 2.35052 2.37231 2.39176 2.77153 2.78024 2.64586 2.78339 2.77357 1.92963 2.64092 2.80385 2.57649 2.91103 2.88647 2.07713 2.06508 2.08382 2.89473 2.08708 2.06095 2.07379 2.06939 2.64953 2.67060 2.07229 2.06631 2.06796 2.66516 2.68033 2.59346 2.65077 2.81991 2.04724 2.88697 2.06190 2.05497 2.74643 2.58874 2.04831 2.91879 2.06821 2.06385 2.06741 1.97048 2.09676 2.06384 1.94983 1.88815 1.89433 2.17130 2.06792 2.04210 1.96381 1.91883 1.85911 1.94177 1.87240 1.90472 1.91342 1.89980 1.95117 1.91828 1.90078 1.88008 1.91091 1.92369 1.90991 1.91426 1.92298 1.88194 1.98471 1.88647 1.90050 1.89503 1.91454 1.87964 2.08541 2.18502 2.01213 1.93663 1.92607 1.93820 1.88591 1.88186 1.89349 2.01760 2.09227 2.17323 2.17125 2.06691 2.04459 2.07221 2.07185 2.13900 2.08559 2.14522 2.05235 2.11097 2.10869 2.06312 1.97541 1.84543 1.90347 1.91976 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4.724831 0.000000 6.734218 5.979583 10.440430 12.868126 13.030328 4.616794 2.677323 9.238080 2.165794 3.483923 4.914055 4.074437 5.857182 1.093442 6.855059 8.156261 6.453957 8.542905 7.760327 9.379321 9.971647 10.440933 10.838929 9.685352 12.347104 2.912821 2.498286 3.785084 3.741808 5.188954 5.897946 4.309042 4.713219 1.772403 0.000000 6.395641 4.804493 9.181822 11.678168 12.072010 4.140908 3.413366 8.524695 2.175194 2.780717 4.926741 4.597552 5.095800 1.094318 6.202979 7.348660 5.390349 7.502327 6.601636 8.913017 8.844177 9.602265 9.821821 9.415526 11.282527 3.638603 2.498339 2.594927 3.060812 5.198923 5.913173 4.831844 5.471788 1.770502 1.775405 0.000000 5.195686 2.592442 2.381767 5.263554 6.368719 4.634204 7.338642 4.556548 6.534380 5.024663 5.654372 7.020182 3.424289 7.306285 3.836174 3.408905 2.140232 2.139599 1.083352 5.923337 2.631813 4.735007 4.067272 6.523199 5.248435 7.434068 6.762889 4.614910 5.028720 5.667736 5.735626 7.294658 7.810226 7.350436 8.352399 7.065022 0.000000 3.736319 7.474286 5.953894 5.832071 4.274716 6.286061 8.520209 2.066414 8.304291 7.602843 6.557958 7.373300 5.434963 9.725005 4.035906 3.365983 6.124181 4.472094 5.745978 1.091111 4.726372 2.443948 3.803855 2.159713 4.616973 9.163268 7.827628 7.616252 8.331541 7.307523 5.728702 6.841880 7.867884 10.307188 10.306954 9.809583 6.608928 0.000000 2.175847 6.418633 6.128329 6.758909 5.629704 4.789538 6.848135 2.106618 6.641975 6.082980 5.070657 5.743850 4.172076 8.075600 2.828668 2.767950 5.134459 4.130026 5.125825 1.087444 4.907073 3.226672 4.467686 2.173669 5.653952 7.549893 6.122465 6.160852 6.893719 5.943276 4.327226 5.146905 6.307947 8.703452 8.605350 8.207398 6.130817 1.753839 0.000000 4.861126 7.352371 4.489736 3.806632 2.237035 6.976365 9.584685 2.077399 9.205959 8.209334 7.440905 8.536223 5.809242 10.536161 4.555912 3.333432 6.025337 3.806884 5.209574 2.531458 3.396752 1.083919 2.095554 3.382034 2.563156 10.103546 8.868124 8.078834 8.786134 8.001352 6.697150 8.193813 9.095712 11.003464 11.273041 10.504651 5.805739 2.093660 3.419556 0.000000 3.574418 7.842915 7.389340 7.695677 6.165969 6.095890 7.808602 3.444774 8.031501 7.536853 5.788981 6.436685 5.617888 9.551824 4.357699 4.278916 6.605929 5.570964 6.598889 2.154690 6.180897 4.242485 5.534704 1.094450 6.490018 8.374358 7.680545 7.897508 8.164258 6.455937 4.757435 5.968333 6.602871 10.041909 10.023594 9.909076 7.568254 2.482802 2.501274 4.081590 0.000000 2.495494 6.254284 6.335109 7.236838 6.167531 4.670226 6.607515 2.820525 6.811644 6.136693 4.338163 5.261800 4.136969 8.317172 3.025618 3.131886 5.080230 4.355917 5.182121 2.179046 5.202751 3.862984 4.937635 1.092140 6.156259 7.049482 6.648427 6.560313 6.635850 4.878304 3.302507 5.032375 5.481487 8.683381 8.900781 8.698369 6.157089 3.075814 2.534784 4.145564 1.768883 0.000000 3.942070 7.334010 6.142750 6.345618 4.925263 6.207116 8.348135 2.772636 8.453948 7.655482 6.030394 7.027758 5.412719 9.938346 4.178738 3.661435 6.077171 4.666679 5.786642 2.173007 5.008906 3.208175 4.315899 1.094025 5.185288 8.776755 8.257106 7.946907 8.130247 6.493018 5.024175 6.778399 7.250634 10.303260 10.568592 10.231470 6.620988 2.508878 3.080851 3.108928 1.773126 1.777190 0.000000 0.4838947 0.1130783 0.0953772 1 -1248.41732705 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 3.43D-14 1.00D-09 XBig12= 3.56D+02 8.38D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.43D-14 1.00D-09 XBig12= 8.26D+01 1.19D+00. 129 vectors produced by pass 2 Test12= 3.43D-14 1.00D-09 XBig12= 5.56D-01 6.08D-02. 129 vectors produced by pass 3 Test12= 3.43D-14 1.00D-09 XBig12= 2.29D-03 3.79D-03. 129 vectors produced by pass 4 Test12= 3.43D-14 1.00D-09 XBig12= 5.64D-06 2.31D-04. 97 vectors produced by pass 5 Test12= 3.43D-14 1.00D-09 XBig12= 7.26D-09 7.25D-06. 29 vectors produced by pass 6 Test12= 3.43D-14 1.00D-09 XBig12= 6.99D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 3.43D-14 1.00D-09 XBig12= 7.03D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 774 with 132 vectors. Isotropic polarizability for W= 0.000000 292.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT20783.600S Fri Oct 1 00:43:30 2021 -14.39837 -14.34859 -14.31702 -10.28238 -10.27482 -10.25185 -10.24868 -10.24476 -10.24081 -10.22865 -10.22652 -10.21175 -10.21136 -10.20912 -10.20545 -10.20025 -10.19426 -10.18102 -10.17431 -10.16743 -1.23165 -1.22103 -0.99760 -0.98326 -0.97941 -0.95237 -0.89907 -0.89232 -0.85819 -0.79426 -0.77764 -0.77021 -0.76106 -0.73346 -0.70465 -0.67760 -0.65388 -0.64062 -0.63640 -0.60945 -0.60059 -0.57875 -0.56521 -0.53877 -0.53190 -0.51384 -0.50550 -0.49523 -0.48544 -0.47173 -0.46499 -0.46311 -0.45669 -0.45237 -0.45128 -0.44652 -0.44409 -0.43646 -0.42501 -0.42291 -0.41089 -0.39868 -0.39558 -0.39143 -0.38441 -0.38083 -0.37488 -0.37187 -0.36738 -0.36588 -0.36197 -0.35621 -0.35021 -0.34556 -0.34245 -0.34057 -0.33567 -0.32602 -0.27681 -0.25382 -0.23475 -0.22902 -0.21006 -0.20372 -0.20289 -0.20096 -0.18815 -0.03867 -0.01513 0.02025 0.06470 0.07212 0.09325 0.10542 0.11231 0.11596 0.12580 0.13298 0.14100 0.14358 0.14993 0.15449 0.16005 0.16414 0.16801 0.17022 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1.25754 1.26519 1.26911 1.28310 1.29718 1.30403 1.31645 1.32811 1.34647 1.35715 1.37057 1.38944 1.39274 1.39618 1.41101 1.42671 1.43063 1.43545 1.45069 1.46383 1.47132 1.47504 1.47957 1.51010 1.52350 1.53671 1.55139 1.55427 1.58291 1.58846 1.59988 1.61853 1.64854 1.65445 1.66069 1.67821 1.69971 1.70231 1.70881 1.72301 1.72948 1.73388 1.74902 1.75583 1.76657 1.76914 1.78739 1.79835 1.80365 1.82181 1.82588 1.83251 1.84548 1.85524 1.85697 1.86309 1.86632 1.87489 1.87725 1.88007 1.88990 1.89376 1.89974 1.90963 1.91321 1.92492 1.93666 1.94276 1.94379 1.96040 1.96417 1.97223 1.98421 1.99567 2.00456 2.01872 2.02781 2.03768 2.04336 2.04582 2.04969 2.05633 2.05941 2.06530 2.06972 2.07749 2.08615 2.09547 2.10868 2.11245 2.12139 2.12416 2.13319 2.14305 2.15610 2.16069 2.17093 2.18053 2.18710 2.19419 2.20148 2.22095 2.23334 2.23999 2.25627 2.26006 2.27082 2.28633 2.29057 2.29983 2.30685 2.31447 2.33607 2.34085 2.36392 2.38015 2.38235 2.38760 2.40310 2.41490 2.42353 2.42713 2.43841 2.45989 2.46611 2.47740 2.48276 2.48693 2.51354 2.51993 2.53736 2.54670 2.55703 2.56701 2.57410 2.57885 2.59607 2.60254 2.61423 2.62480 2.64136 2.64507 2.66458 2.68260 2.68695 2.70067 2.71129 2.72118 2.72898 2.73610 2.75125 2.76768 2.76967 2.77447 2.79279 2.80610 2.81445 2.81831 2.82024 2.82661 2.84075 2.84302 2.85311 2.88635 2.89110 2.89572 2.90926 2.92862 2.93475 2.93827 2.95236 2.97273 2.98142 2.99155 3.01149 3.04316 3.05200 3.06316 3.10165 3.12146 3.14840 3.15909 3.20220 3.21110 3.22878 3.24447 3.26151 3.29408 3.31173 3.31492 3.32224 3.33995 3.37752 3.39893 3.41273 3.46014 3.46836 3.48719 3.51005 3.52360 3.54712 3.57154 3.60722 3.66427 3.91154 4.00545 4.06113 4.10730 4.11623 4.14119 4.15605 4.22497 4.25378 4.36824 4.38909 4.42207 4.43560 4.47216 4.48380 4.51577 4.56068 4.61542 4.67123 4.68772 4.71373 4.75724 4.88194 5.64505 6.08028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.296807 -0.304319 -0.594397 -0.650058 -0.670055 -0.528833 -0.518758 -0.562398 0.047105 -0.013859 -0.049536 -0.061605 0.178470 -0.328601 0.303503 0.287172 0.329984 -0.007311 -0.206135 -0.068174 0.343952 0.099715 -0.089448 -0.323274 0.476895 0.243350 0.099586 0.114058 0.091652 0.096975 0.120554 0.109062 0.107526 0.109211 0.112544 0.112863 0.114140 0.133050 0.140613 0.133146 0.123630 0.123462 0.121350 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F F O O O N N N C C C C C C C C C C C C C C C C C -0.296807 -0.304319 -0.594397 -0.650058 -0.670055 -0.528833 -0.275408 -0.562398 0.146691 0.191851 0.167993 0.154983 0.178470 0.006017 0.303503 0.287172 0.329984 -0.007311 -0.091996 0.205489 0.343952 0.232862 -0.089448 0.045168 0.476895 -1.00000 401.345 -6.634 311.840 12.372 19.180 164.484 422.148 -17.503 400.897 11.672 37.611 195.346 -5.7091 -0.0008 -0.0004 0.0004 6.1970 8.9305 29.4436 36.7225 43.9990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3757 36.6683 43.9244 54.9312 63.8550 79.8895 96.2531 128.7230 151.5918 155.7100 179.4977 190.3566 201.0203 212.0398 225.7157 241.0440 245.2043 265.3771 281.2344 294.8656 323.6729 348.8113 363.9637 374.2530 382.5886 392.3421 408.8945 425.7003 438.2845 453.4491 483.2252 491.5555 519.0525 528.2607 542.4564 550.9747 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