Gaussian 16 GINC-ZOIDBERG STEFANO 1a_optimization_1 ES64L-G16RevC.02 31-Mar-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 47 47 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p opt freq uwb97xd scrf=(smd,solvent=dichloromethane) nosymm def2svp 345.2479609999998 0 3 AuxInfo=1/0/N:1;2;3;4;6;8;12;13;14;15;17;19;25;26;27;28;29;31;33;37;38;39;40;42;44;24;23;5;7;9;10;11;16;18;20;21;22;30;32;34;35;36;41;43;45;46;47/rA:47nC0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.703,.8247,.6115;3.9332,.1521,.5574;2.6675,2.1947,.3308;5.0984,.8321,.2103;3.9821,-.9184,.78;3.837,2.8755,-.0146;1.7152,2.7259,.3794;5.0536,2.198,-.078;6.0476,.2925,.1647;3.7935,3.9447,-.2369;5.9673,2.7321,-.3496;1.195,-1.4682,-.0918;1.0203,-2.7873,.3382;1.2962,-1.2029,-1.465;.9355,-3.828,-.5889;.9349,-3.0032,1.4065;1.2096,-2.2401,-2.3901;1.4358,-.1755,-1.813;1.0268,-3.5547,-1.9525;.7928,-4.8543,-.2425;1.2844,-2.0241,-3.4586;.9566,-4.3675,-2.6794;1.2201,-.1163,1.1643;-.0062,.9688,.6456;-1.2283,.6916,.3954;-1.7956,-.6946,.4853;-2.1749,-1.3823,-.6729;-1.8997,-1.3253,1.7293;-2.6251,-2.6979,-.5885;-2.0987,-.8901,-1.6455;-2.3698,-2.6356,1.8126;-1.6085,-.7892,2.6361;-2.7242,-3.3264,.6541;-2.8994,-3.2363,-1.4985;-2.454,-3.1203,2.7879;-3.0809,-4.3569,.7187;-2.1525,1.7933,-.0105;-3.5434,1.6201,.0177;-1.6318,3.0318,-.4158;-4.3943,2.6647,-.3427;-3.9686,.6652,.3333;-2.481,4.071,-.7807;-.5488,3.1635,-.4479;-3.8662,3.8909,-.7437;-5.4761,2.5173,-.3092;-2.0621,5.028,-1.1003;-4.5328,4.7077,-1.0306; g16 /opt/Gaussian16/g16/l1.exe "/tmp/Gau-64718.inp" -scrdir="/tmp/" chk=29-3_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk mem=64gb nproc=16 #p opt freq uwb97xd scrf=(smd,solvent=dichloromethane) nosymm def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=9,74=-58,116=2/1,2,3 4//1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-58,116=2/1,2,3 4/5=5,16=3,69=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 1a_optimization_1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 14 12 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 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 30.9737634 14.0030740 12.0000000 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 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 2 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 -0.0000000 -0.0000000 (Enter /opt/Gaussian16/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 R49 R50 1 1 1 2 2 3 3 4 4 6 6 8 12 12 12 13 13 14 14 15 15 17 17 19 23 24 25 25 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44 2 3 23 4 5 6 7 8 9 8 10 11 13 14 23 15 16 17 18 19 20 19 21 22 24 25 26 37 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47 1.4031 1.3989 1.8413 1.3931 1.0945 1.3966 1.0916 1.3967 1.0927 1.394 1.0929 1.0926 1.3983 1.4022 1.8455 1.3963 1.0933 1.3925 1.0937 1.3937 1.0926 1.3975 1.0927 1.0927 1.7176 1.2779 1.5005 1.4942 1.3994 1.3987 1.393 1.0927 1.3945 1.093 1.396 1.0924 1.3946 1.0924 1.0925 1.4019 1.4033 1.3947 1.0919 1.3908 1.0915 1.394 1.0924 1.3973 1.0925 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 12 23 24 24 26 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 25 25 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 24 24 25 26 37 37 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 118.9446 118.2113 122.7067 120.5969 120.0177 119.383 120.3875 119.3277 120.2841 120.1272 119.728 120.1448 120.3372 119.5992 120.0635 119.6003 120.1695 120.2301 119.2511 118.9084 121.7969 120.4302 119.7742 119.7895 120.341 119.906 119.7512 119.9621 119.8383 120.199 120.0494 119.8776 120.073 119.9627 120.0513 119.986 100.4275 99.2932 104.3356 127.2196 123.383 118.9985 117.6185 120.4574 119.8701 119.6275 120.1003 119.7586 120.1309 120.1263 119.7962 120.0773 120.1391 119.7441 120.1167 120.0962 119.7496 120.1533 119.892 120.0355 120.0723 121.1372 119.9769 118.8827 120.5001 120.0144 119.4825 120.5721 118.8947 120.5313 120.1382 119.6827 120.1791 120.1348 119.8119 120.0529 119.7705 120.1315 120.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 23 23 2 2 23 23 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 23 23 13 13 23 23 13 13 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 12 23 23 24 24 37 37 24 24 26 26 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 2 2 2 2 3 3 3 3 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 23 23 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 25 25 26 26 26 26 37 37 37 37 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 4 5 4 5 6 7 6 7 12 24 12 24 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 24 1 24 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 25 25 26 37 27 28 27 28 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 -0.9464 179.6128 -176.8016 3.7576 0.8249 -179.4775 176.484 -3.8185 -58.6335 -165.2055 125.6773 19.1052 0.5062 -179.5101 179.9505 -0.0658 -0.2664 179.6569 -179.9611 -0.0378 0.0666 179.9552 -179.9171 -0.0285 -0.1861 179.9253 179.8909 0.0024 -0.5628 -179.6642 177.0789 -2.0224 0.6621 -179.8267 -176.9089 2.6023 133.0364 -124.4597 -49.3845 53.1194 0.0798 -179.6246 179.1809 -0.5235 -0.2784 179.695 -179.7903 0.183 0.3107 -179.755 -179.986 -0.0517 -0.2115 179.8541 179.8152 -0.1192 157.2319 53.8694 -1.7738 178.2984 -110.2371 67.3154 69.6917 -112.7558 -164.3897 14.954 15.6783 -164.978 176.1275 -2.7097 -1.431 179.7319 -177.1103 2.7046 0.4627 -179.7225 1.2483 -178.6959 -179.9189 0.1369 0.691 -179.652 -179.1233 0.5337 -0.0905 179.7746 179.8535 -0.2814 -0.8792 179.2558 179.4652 -0.3998 178.9279 -0.4422 -0.4228 -179.7929 -179.2226 1.2803 0.1358 -179.3613 0.422 -179.5745 179.7955 -0.201 0.153 -179.6174 179.6418 -0.1285 -0.1283 179.7066 179.8681 -0.297 -0.1579 -179.9928 179.6119 -0.223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 47 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 18 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00567 0.00809 0.01144 0.01487 0.01625 0.01740 0.01808 0.01885 0.02007 0.02033 0.02082 0.02099 0.02114 0.02119 0.02126 0.02130 0.02137 0.02138 0.02140 0.02143 0.02145 0.02147 0.02148 0.02149 0.02151 0.02153 0.02155 0.02157 0.02158 0.02158 0.02162 0.02163 0.02163 0.02168 0.02171 0.02177 0.02190 0.02196 0.02214 0.02381 0.03042 0.04306 0.05443 0.10954 0.15762 0.15846 0.15979 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16005 0.16006 0.16015 0.16022 0.16041 0.16068 0.16109 0.16245 0.18540 0.20053 0.21666 0.21921 0.21991 0.22000 0.22007 0.22010 0.22023 0.22040 0.22424 0.22777 0.22978 0.23407 0.23614 0.23766 0.23925 0.24740 0.25232 0.25416 0.28620 0.31821 0.33505 0.34315 0.34386 0.34430 0.34459 0.34480 0.34498 0.34499 0.34504 0.34506 0.34509 0.34519 0.34523 0.34526 0.34527 0.34538 0.34540 0.34546 0.34569 0.34629 0.34709 0.36947 0.41586 0.41738 0.41909 0.42003 0.42044 0.42131 0.42241 0.43781 0.45340 0.45447 0.45577 0.45738 0.45900 0.45987 0.46020 0.46184 0.46362 0.46511 0.46532 0.46661 0.46685 0.46826 0.47085 0.47217 0.54113 0.61814 -6.98702339e-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 R49 R50 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 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 2.64959 2.64581 3.42971 2.63253 2.06735 2.63514 2.06362 2.63844 2.06415 2.63627 2.06443 2.06453 2.64846 2.64701 3.45798 2.63429 2.06688 2.63420 2.06486 2.63633 2.06410 2.63749 2.06430 2.06451 3.07739 2.61024 2.76609 2.74686 2.66976 2.66949 2.62963 2.06232 2.62855 2.06344 2.63972 2.06526 2.63933 2.06529 2.06435 2.67692 2.67747 2.62684 2.06153 2.62625 2.06213 2.64178 2.06543 2.64062 2.06538 2.06429 2.09128 2.07066 2.12075 2.09483 2.09783 2.09050 2.09185 2.08748 2.10385 2.09518 2.09045 2.09753 2.09839 2.08808 2.09670 2.09468 2.09387 2.09463 2.09027 2.04626 2.14487 2.09576 2.09651 2.09089 2.09244 2.10100 2.08971 2.09453 2.09016 2.09848 2.09800 2.08849 2.09667 2.09524 2.09435 2.09359 1.87927 1.85351 1.92925 2.19914 2.06031 2.04283 2.17933 2.13481 2.09332 2.05295 2.11084 2.09125 2.08037 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0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00008 -0.00012 -0.00014 0.00002 -0.00000 0.00004 0.00001 0.00008 0.00012 0.00006 0.00010 -0.00003 -0.00003 -0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00004 -0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 2.64959 2.64582 3.42967 2.63253 2.06735 2.63513 2.06362 2.63844 2.06415 2.63627 2.06443 2.06453 2.64848 2.64701 3.45795 2.63428 2.06689 2.63420 2.06486 2.63634 2.06410 2.63749 2.06430 2.06451 3.07737 2.61022 2.76610 2.74687 2.66975 2.66949 2.62964 2.06231 2.62855 2.06344 2.63972 2.06526 2.63933 2.06529 2.06435 2.67692 2.67748 2.62684 2.06153 2.62626 2.06212 2.64178 2.06543 2.64062 2.06538 2.06430 2.09127 2.07067 2.12075 2.09484 2.09782 2.09050 2.09185 2.08747 2.10386 2.09518 2.09045 2.09753 2.09839 2.08808 2.09670 2.09468 2.09387 2.09463 2.09027 2.04622 2.14491 2.09576 2.09652 2.09089 2.09245 2.10099 2.08971 2.09453 2.09015 2.09849 2.09800 2.08849 2.09667 2.09524 2.09435 2.09359 1.87936 1.85355 1.92924 2.19911 2.06031 2.04286 2.17930 2.13480 2.09331 2.05296 2.11083 2.09124 2.08038 2.11392 2.07723 2.09194 2.10501 2.08326 2.09482 2.10252 2.08560 2.09505 2.08086 2.10063 2.10166 2.14274 2.09359 2.04587 2.11352 2.09269 2.07654 2.11657 2.08299 2.08355 2.10716 2.08201 2.09393 2.10447 2.08365 2.09507 2.07817 2.10204 2.10290 -0.02021 3.12822 -3.12848 0.01995 0.01152 -3.13279 3.11881 -0.02550 -1.16940 3.04685 2.00611 -0.06083 0.01561 -3.13352 -3.13280 0.00126 0.00175 3.13786 -3.13710 -0.00099 -0.00231 3.13732 -3.13633 0.00329 -0.00640 3.13716 3.14070 0.00107 -0.01623 3.13199 3.06304 -0.07193 0.00603 3.13807 -3.06956 0.06248 2.93734 -1.32822 -0.26869 1.74894 0.01447 -3.13323 -3.13373 0.00176 0.00591 3.13957 -3.12619 0.00747 -0.00249 3.13658 -3.13796 0.00111 -0.00772 3.13639 -3.14135 0.00277 2.77899 0.74529 1.28732 -1.89281 -2.62934 0.44086 0.55408 -2.65890 -2.74097 0.35145 0.35918 -2.83160 3.09184 -0.00842 0.02007 -3.08019 -3.09724 0.05947 -0.02374 3.13297 -0.00306 -3.13003 3.09745 -0.02952 0.01040 -3.12794 3.13675 -0.00159 -0.01094 3.14017 3.11593 -0.01615 0.00730 3.13937 -3.13756 -0.00549 3.12666 0.01687 0.03298 -3.07681 -3.13042 0.02455 -0.03532 3.11964 -0.00864 -3.13678 3.10145 -0.02669 0.01326 -3.12710 3.14148 0.00112 -0.01464 3.13954 3.11341 -0.01560 0.01235 3.14135 -3.13049 -0.00149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001619 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.371989e-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 R49 R50 1 1 1 2 2 3 3 4 4 6 6 8 12 12 12 13 13 14 14 15 15 17 17 19 23 24 25 25 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44 2 3 23 4 5 6 7 8 9 8 10 11 13 14 23 15 16 17 18 19 20 19 21 22 24 25 26 37 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47 1.4021 1.4001 1.8149 1.3931 1.094 1.3945 1.092 1.3962 1.0923 1.3951 1.0924 1.0925 1.4015 1.4007 1.8299 1.394 1.0937 1.394 1.0927 1.3951 1.0923 1.3957 1.0924 1.0925 1.6285 1.3813 1.4638 1.4536 1.4128 1.4126 1.3915 1.0913 1.391 1.0919 1.3969 1.0929 1.3967 1.0929 1.0924 1.4166 1.4169 1.3901 1.0909 1.3898 1.0912 1.398 1.093 1.3974 1.093 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 12 23 24 24 26 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 25 25 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 24 24 25 26 37 37 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 119.8215 118.6403 121.5099 120.0252 120.197 119.7767 119.854 119.6038 120.5419 120.045 119.774 120.1796 120.229 119.6379 120.1323 120.0162 119.9701 120.0137 119.7639 117.2419 122.892 120.0782 120.1213 119.7994 119.8882 120.3783 119.7313 120.0077 119.7572 120.2342 120.2063 119.6617 120.1305 120.0486 119.9974 119.9538 107.6744 106.1984 110.5377 126.0013 118.0472 117.0458 124.8663 122.3158 119.9381 117.6254 120.9421 119.8198 119.1964 121.1192 119.0161 119.859 120.6088 119.3613 120.0246 120.4658 119.4959 120.038 119.2239 120.3571 120.4168 122.77 119.9533 117.2199 121.0957 119.9022 118.9775 121.2705 119.3457 119.3794 120.7315 119.2905 119.9736 120.5772 119.3843 120.0384 119.0707 120.4379 120.4874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 23 23 2 2 23 23 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 23 23 13 13 23 23 13 13 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 12 23 23 24 24 37 37 24 24 26 26 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 2 2 2 2 3 3 3 3 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 23 23 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 25 25 26 26 26 26 37 37 37 37 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 4 5 4 5 6 7 6 7 12 24 12 24 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 24 1 24 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 25 25 26 37 27 28 27 28 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 -1.1569 179.2354 -179.2513 1.141 0.6589 -179.4968 178.6972 -1.4586 -66.9902 174.5859 114.949 -3.4749 0.8936 -179.5376 -179.497 0.0718 0.1009 179.7865 -179.7419 -0.0563 -0.132 179.7561 -179.699 0.1891 -0.3671 179.7449 179.9489 0.0608 -0.9296 179.4481 175.5007 -4.1215 0.3466 179.8004 -175.8735 3.5803 168.2773 -76.126 -15.4131 100.1835 0.828 -179.5223 -179.5485 0.1012 0.3374 179.8838 -179.12 0.4265 -0.1424 179.7123 -179.7904 0.0644 -0.4419 179.7033 -179.9863 0.1589 159.2225 42.7065 73.765 -108.442 -150.6514 25.2595 31.7444 -152.3447 -157.0501 20.1296 20.5759 -162.2444 177.1511 -0.4806 1.1503 -176.4813 -177.461 3.4063 -1.3611 179.5062 -0.1756 -179.3376 177.4707 -1.6913 0.5965 -179.2174 179.7219 -0.0919 -0.6267 179.918 178.5297 -0.9255 0.418 179.8729 -179.7691 -0.3142 179.1425 0.9638 1.8904 -176.2883 -179.3578 1.4086 -2.0245 178.742 -0.4953 -179.7235 177.6999 -1.5283 0.7602 -179.1694 179.9935 0.0639 -0.8382 179.8827 178.3847 -0.8944 0.7067 179.9855 -179.3641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0401384144 PCM SMD-Coulomb. Total charges None On-the-fly selection 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 0 0 345.2479609999998 AuxInfo=1/0/N:1;2;3;4;6;8;12;13;14;15;17;19;25;26;27;28;29;31;33;37;38;39;40;42;44;24;23;5;7;9;10;11;16;18;20;21;22;30;32;34;35;36;41;43;45;46;47/rA:47nC0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.703,.8247,.6115;3.9332,.1521,.5574;2.6676,2.1947,.3308;5.0984,.8321,.2103;3.9821,-.9184,.78;3.837,2.8755,-.0146;1.7152,2.7259,.3794;5.0536,2.198,-.0779;6.0475,.2925,.1647;3.7935,3.9447,-.2369;5.9673,2.7321,-.3496;1.195,-1.4682,-.0918;1.0203,-2.7873,.3382;1.2962,-1.2029,-1.465;.9355,-3.828,-.5889;.9349,-3.0033,1.4066;1.2096,-2.2401,-2.3901;1.4358,-.1755,-1.813;1.0268,-3.5546,-1.9524;.7928,-4.8543,-.2425;1.2844,-2.0241,-3.4586;.9566,-4.3675,-2.6794;1.2201,-.1163,1.1643;-.0062,.9688,.6456;-1.2283,.6916,.3954;-1.7956,-.6946,.4853;-2.1749,-1.3823,-.6729;-1.8997,-1.3253,1.7293;-2.6251,-2.6979,-.5885;-2.0986,-.8901,-1.6455;-2.3698,-2.6356,1.8126;-1.6085,-.7892,2.6361;-2.7242,-3.3263,.6541;-2.8994,-3.2363,-1.4985;-2.454,-3.1203,2.7879;-3.0809,-4.3569,.7187;-2.1525,1.7933,-.0105;-3.5434,1.6201,.0177;-1.6318,3.0318,-.4158;-4.3943,2.6647,-.3427;-3.9686,.6652,.3333;-2.481,4.071,-.7807;-.5488,3.1635,-.4479;-3.8662,3.8909,-.7437;-5.4761,2.5173,-.3092;-2.0621,5.028,-1.1003;-4.5328,4.7077,-1.0306; 0.000000 1.403060 0.000000 1.398871 2.413538 0.000000 2.428797 1.393096 2.789326 0.000000 2.168614 1.094475 3.408951 2.152853 0.000000 2.425624 2.784493 1.396557 2.411951 3.878926 0.000000 2.155035 3.402264 1.091566 3.880889 4.310476 2.163191 0.000000 2.808289 2.417562 2.420823 1.396678 3.405241 1.394040 3.410686 0.000000 3.415960 2.155118 3.882045 1.092735 2.471969 3.404548 4.973604 2.162788 0.000000 3.412227 3.877400 2.156997 3.404597 4.971841 1.092919 2.486858 2.159703 4.310553 0.000000 3.900933 3.408328 3.411733 2.162978 4.306135 2.161250 4.314092 1.092647 2.494556 2.491668 0.000000 2.833070 3.247193 3.970341 4.540840 2.971608 5.084661 4.252475 5.322582 5.168445 6.006063 6.362689 0.000000 3.994085 4.143995 5.247204 5.454101 3.529948 6.334441 5.556974 6.425994 5.898146 7.303477 7.443747 1.398326 0.000000 3.225256 3.588818 4.080286 4.626526 3.512178 5.019208 4.360402 5.254344 5.240948 5.851703 6.208691 1.402225 2.416146 0.000000 5.119850 5.112839 6.333890 6.299607 4.429668 7.327021 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0.000000 1.402100 0.000000 1.400102 2.424592 0.000000 2.421006 1.393077 2.795558 0.000000 2.169269 1.093996 3.417841 2.156667 0.000000 2.418377 2.791558 1.394455 2.417495 3.885531 0.000000 2.159489 3.412316 1.092023 3.887561 4.317476 2.164411 0.000000 2.793780 2.416134 2.418568 1.396201 3.406319 1.395054 3.411222 0.000000 3.410069 2.155235 3.887858 1.092302 2.478795 3.408570 4.979858 2.162371 0.000000 3.407008 3.884005 2.155138 3.408577 4.977974 1.092450 2.489639 2.160958 4.312353 0.000000 3.886278 3.405744 3.408021 2.160303 4.306824 2.159737 4.313505 1.092502 2.491074 2.489939 0.000000 2.942624 3.483357 3.980486 4.757728 3.294570 5.134930 4.168616 5.455712 5.434285 6.014879 6.500337 0.000000 4.230573 4.731972 5.278242 6.054397 4.354149 6.491963 5.346905 6.822597 6.658122 7.356273 7.873211 1.401507 0.000000 3.212749 3.512053 4.082121 4.527365 3.425070 4.986636 4.399950 5.174573 5.122785 5.832528 6.118786 1.400739 2.423924 0.000000 5.359038 5.729153 6.368520 6.964613 5.287492 7.502153 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3.883510 2.154892 3.408242 4.977239 1.092382 2.476460 2.161464 4.312457 0.000000 6.562292 6.737848 7.451971 7.736542 6.331242 8.370412 7.615272 8.497689 8.111226 9.163443 9.371437 3.886668 3.405600 3.407447 2.159585 4.306821 2.159671 4.305794 1.092492 2.491291 2.489530 0.000000 1.814923 2.774749 2.812542 4.080376 2.895649 4.105756 2.949511 4.608145 4.929729 4.967534 5.700598 1.829884 2.767774 2.845076 4.079894 2.871330 4.131402 3.007228 4.620452 4.921334 4.998656 5.712473 0.000000 2.755887 4.054921 3.024850 5.172835 4.419714 4.413936 2.545569 5.318476 6.154434 4.990400 6.373571 2.844523 3.496448 3.786913 4.739759 3.415573 4.960118 3.928397 5.353268 5.465291 5.803921 6.398383 1.628486 0.000000 4.075692 5.329162 4.329564 6.495175 5.573713 5.706763 3.712554 6.654509 7.455488 6.198948 7.703592 3.297254 3.453169 4.309944 4.530108 3.198719 5.215680 4.697148 5.307139 5.050934 6.117634 6.258406 2.684084 1.381280 0.000000 5.017489 6.145593 5.442941 7.395655 6.213983 6.824061 4.900286 7.688108 8.289870 7.364422 8.753537 4.046264 3.786138 5.277388 4.860722 3.111749 6.094889 5.811258 5.919020 5.118740 7.093589 6.824777 3.407962 2.439642 1.463754 0.000000 6.206643 7.260296 6.717105 8.563226 7.204671 8.109449 6.185549 8.937015 9.411688 8.665605 10.014221 4.665443 3.996769 5.862825 4.759407 3.229523 6.407072 6.573474 5.932217 4.722206 7.423713 6.684907 4.490757 3.698273 2.519824 1.412776 0.000000 5.093734 6.123284 5.543336 7.333727 6.167732 6.855588 5.089921 7.651336 8.186410 7.411988 8.691827 4.697699 4.552054 6.010754 5.769355 3.748534 6.976852 6.445444 6.874789 6.032759 7.991069 7.833486 3.624066 2.868412 2.490378 1.412632 2.417078 0.000000 7.225022 8.183509 7.816672 9.512542 8.022136 9.199216 7.332620 9.966540 10.305023 9.785281 11.045996 5.712339 4.893106 6.985225 5.593894 3.950835 7.491148 7.740261 6.883127 5.355015 8.541477 7.576059 5.477158 4.834201 3.791635 2.440079 1.391543 2.784004 0.000000 6.501012 7.559583 6.986029 8.851293 7.511109 8.369849 6.435972 9.209677 9.701570 8.906788 10.280917 4.629893 3.870066 5.663142 4.361287 3.312361 6.010823 6.434522 5.440552 4.260633 6.975512 6.085759 4.817606 4.038045 2.753320 2.172634 1.091330 3.412218 2.146855 0.000000 6.299836 7.199624 6.838715 8.428461 7.111557 8.119976 6.438759 8.837175 9.205501 8.698581 9.868085 5.741478 5.358213 7.111960 6.475610 4.387826 7.985044 7.634349 7.710756 6.539955 9.039857 8.606348 4.797110 4.236455 3.773068 2.441587 2.787419 1.390968 2.409773 3.877905 0.000000 4.461853 5.495061 4.803890 6.607034 5.655150 6.042041 4.386282 6.841931 7.477909 6.572342 7.848136 4.710625 4.870237 5.952876 6.191629 4.206425 7.073898 6.214225 7.176126 6.609674 8.036054 8.197815 3.282282 2.557474 2.691910 2.164306 3.408116 1.091927 3.875926 4.318583 2.153939 0.000000 7.278291 8.169781 7.881632 9.465078 7.993615 9.216099 7.452651 9.934509 10.224350 9.811619 10.992480 6.196237 5.518057 7.555983 6.409206 4.487061 8.226510 8.225789 7.725771 6.248027 9.299941 8.501222 5.618964 5.062752 4.291858 2.829225 2.422220 2.419816 1.396881 3.403749 1.396673 3.407360 0.000000 8.160596 9.087145 8.783355 10.436323 8.870829 10.173708 8.298740 10.927022 11.204959 10.766164 12.012409 6.389810 5.409215 7.601196 5.875665 4.505914 7.938089 8.434164 7.169249 5.446230 8.970708 7.732085 6.381816 5.786730 4.667206 3.424388 2.149918 3.876734 1.092891 2.459920 3.403080 4.968651 2.161818 0.000000 6.656718 7.460183 7.180923 8.618930 7.363935 8.374569 6.845791 9.029343 9.347648 8.944831 10.017697 6.446376 6.158301 7.818094 7.329489 5.190653 8.767028 8.268340 8.554815 7.418973 9.815144 9.476828 5.321629 4.879821 4.640349 3.426228 3.880304 2.150860 3.403323 4.970754 1.092903 2.472711 2.161785 4.310561 0.000000 8.246857 9.068953 8.886252 10.362209 8.830437 10.200649 8.485762 10.876127 11.076464 10.807201 11.925507 7.155249 6.400876 8.525683 7.219224 5.335515 9.152435 9.222510 8.573762 6.949404 10.235261 9.300266 6.601428 6.125376 5.384182 3.921628 3.412203 3.410685 2.164955 4.302970 2.165402 4.309682 1.092406 2.495869 2.496832 0.000000 4.802378 6.083444 4.830034 7.142779 6.416457 6.116526 4.087784 7.157963 8.129066 6.465454 8.153935 3.805818 3.959633 4.459061 4.699643 3.974987 5.133752 4.819878 5.237662 5.213561 5.897411 6.060517 3.672538 2.417996 1.453573 2.586132 3.119021 3.808602 4.495072 2.853934 4.996920 4.065506 5.285129 5.161930 5.928277 6.357229 0.000000 6.206043 7.496214 6.164548 8.550822 7.809602 7.417358 5.336185 8.517458 9.543561 7.667217 9.491348 5.072050 4.972628 5.712845 5.515104 4.866367 6.197491 6.139280 6.104734 5.812175 6.929121 6.783222 5.023661 3.707322 2.519633 3.086811 3.130902 4.352550 4.374025 2.652507 5.314052 4.809179 5.331955 4.842432 6.298924 6.324484 1.416564 0.000000 4.469666 5.688531 4.355931 6.596398 6.125884 5.496883 3.687339 6.515859 7.572965 5.797883 7.448023 3.621620 4.103465 3.821487 4.676703 4.474054 4.440471 3.994443 4.829165 5.380525 5.008945 5.616093 3.763078 2.821953 2.485346 3.839831 4.421824 4.971840 5.812515 4.043281 6.240140 5.042989 6.604505 6.442885 7.122147 7.684384 1.416855 2.418723 0.000000 7.095260 8.367268 6.927715 9.328802 8.733708 8.070694 6.077697 9.198427 10.321149 8.213452 10.111050 5.917955 5.854315 6.296243 6.155968 5.918635 6.586451 6.668919 6.516454 6.438159 7.155284 7.042676 6.087894 4.835892 3.788652 4.468233 4.385572 5.741683 5.568031 3.712590 6.684474 6.164582 6.619194 5.871910 7.672253 7.568898 2.443954 1.390065 2.783734 0.000000 6.748397 8.037588 6.767453 9.148704 8.293874 8.060689 5.930957 9.159856 10.136339 8.327336 10.155773 5.621637 5.361220 6.444502 5.964740 5.033920 6.959824 6.932284 6.740618 6.122122 7.771580 7.421515 5.423338 4.070742 2.761124 2.792826 2.599672 3.948721 3.643025 2.285105 4.697791 4.555446 4.580354 4.078532 5.682618 5.507968 2.176588 1.090917 3.415268 2.142828 0.000000 5.646907 6.802683 5.390413 7.586021 7.273683 6.360155 4.705027 7.392872 8.540201 6.512594 8.232576 4.739054 5.138750 4.655770 5.419419 5.601098 4.975256 4.777464 5.343828 6.051363 5.324825 5.929952 5.102354 4.199765 3.767164 5.016663 5.380196 6.223140 6.752629 4.801926 7.439547 6.348934 7.677605 7.243314 8.359250 8.732932 2.446038 2.787453 1.389753 2.409408 3.877524 0.000000 3.513484 4.677345 3.440626 5.541656 5.161161 4.554534 2.946129 5.491484 6.506452 4.953904 6.430391 2.970331 3.784702 3.008647 4.461514 4.298363 3.834149 3.003188 4.483456 5.327800 4.369232 5.361204 3.079534 2.490720 2.695219 4.126563 4.901398 5.083374 6.265700 4.656454 6.409340 4.984748 6.924541 6.975759 7.207208 8.010942 2.171105 3.412525 1.091231 3.874899 4.326556 2.147137 0.000000 6.871744 8.078486 6.611898 8.914724 8.511282 7.620446 5.826907 8.712027 9.884191 7.713364 9.556641 5.788223 5.933490 5.853082 6.117685 6.243692 6.050585 6.095379 6.176013 6.550211 6.435072 6.646698 6.134016 5.048389 4.289242 5.283615 5.376264 6.560095 6.659250 4.675376 7.643496 6.840709 7.695801 7.005060 8.613091 8.693828 2.836102 2.423360 2.420699 1.397969 3.402788 1.397357 3.404054 0.000000 8.151816 9.434022 7.970675 10.406503 9.784261 9.108722 7.087506 10.261763 11.403215 9.210771 11.167658 6.922368 6.741566 7.334548 6.969754 6.725723 7.553403 7.743858 7.375358 7.125591 8.114839 7.819966 7.090231 5.798501 4.665270 5.119846 4.831733 6.353129 5.843499 4.128920 7.147890 6.860287 6.934306 5.998853 8.135216 7.796787 3.427697 2.147904 3.876550 1.092978 2.453435 3.402916 4.967690 2.162324 0.000000 5.782392 6.820572 5.449359 7.453849 7.339577 6.234674 4.879579 7.194089 8.362157 6.334394 7.945522 5.036466 5.591760 4.644452 5.760234 6.211858 4.858908 4.601791 5.418961 6.477888 4.985854 5.928688 5.523863 4.831595 4.633272 5.958085 6.377525 7.117795 7.758478 5.794605 8.375761 7.156015 8.666514 8.250896 9.267127 9.730379 3.429783 3.880379 2.148612 3.403536 4.970377 1.092952 2.461375 2.162445 4.311203 0.000000 7.799565 8.969320 7.476118 9.733832 9.422277 8.388236 6.702164 9.472573 10.685880 8.405755 10.258557 6.715912 6.854749 6.638558 6.897867 7.223045 6.694805 6.841220 6.820208 7.293608 6.944486 7.161274 7.156512 6.111532 5.381596 6.354315 6.368683 7.636368 7.609621 5.604070 8.694356 7.921790 8.691825 7.871473 9.670132 9.663963 3.928468 3.413232 3.411483 2.166769 4.301229 2.166742 4.304923 1.092378 2.497473 2.498689 0.000000 0.2223130 0.1382750 0.1252376 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= 506 506 506 506 506 MxSgAt= 47 MxSgA2= 47. 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= 503 502 502 502 503 MxSgAt= 47 MxSgA2= 47. 1 2.0333 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 C C C C H C H C H H H C C C C H C H C H H H P N C 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 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.04941 0.00129 0.00107 -0.00232 -0.00017 -0.00240 -0.00040 0.00487 0.00023 0.00046 -0.00040 0.04018 0.00299 0.00478 0.00023 0.00001 0.00238 -0.00010 0.00039 0.00005 0.00035 0.00001 0.24109 0.17404 0.07278 0.00015 0.04073 0.02781 0.00385 -0.00026 -0.00024 0.00007 0.00380 0.00060 0.00031 -0.00031 -0.01506 0.03338 0.03486 -0.02532 -0.00262 -0.02862 -0.00281 0.03897 0.00129 0.00141 -0.00320 27.77297 0.72686 0.59869 -1.30363 -0.37108 -1.34702 -0.89596 2.73559 0.51638 1.02437 -0.89827 22.58621 1.68047 2.68512 0.13152 0.03128 1.34003 -0.21305 0.21679 0.10326 0.78385 0.02128 218.31946 28.11718 40.90918 0.08673 22.89652 15.63277 2.16355 -0.59140 -0.13673 0.16117 2.13346 1.33733 0.69061 -0.69701 -8.46417 18.76483 19.59484 -14.23020 -5.85862 -16.08582 -6.27237 21.90468 2.87324 3.14183 -7.15362 9.91009 0.25936 0.21363 -0.46517 -0.13241 -0.48065 -0.31970 0.97612 0.18426 0.36552 -0.32053 8.05932 0.59963 0.95812 0.04693 0.01116 0.47815 -0.07602 0.07736 0.03685 0.27970 0.00759 77.90181 10.03291 14.59741 0.03095 8.17005 5.57816 0.77201 -0.21103 -0.04879 0.05751 0.76127 0.47719 0.24643 -0.24871 -3.02023 6.69576 6.99193 -5.07769 -2.09050 -5.73982 -2.23814 7.81613 1.02524 1.12108 -2.55259 9.26407 0.24245 0.19970 -0.43484 -0.12378 -0.44932 -0.29886 0.91249 0.17224 0.34169 -0.29963 7.53395 0.56054 0.89566 0.04387 0.01043 0.44698 -0.07107 0.07231 0.03444 0.26146 0.00710 72.82353 9.37888 13.64583 0.02893 7.63746 5.21453 0.72168 -0.19727 -0.04561 0.05376 0.71165 0.44609 0.23036 -0.23250 -2.82334 6.25927 6.53613 -4.74669 -1.95422 -5.36565 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0.445 13 C 13 0.9058 0.3316 0.2639 -0.2689 0.931 -0.2468 -0.3276 0.1525 0.9324 -0.0136 -0.0046 0.0182 -1.821 -0.617 2.438 -0.65 -0.22 0.87 -0.607 -0.206 0.813 14 C 13 -0.292 -0.3311 0.8973 0.9439 0.0513 0.3262 -0.154 0.9422 0.2975 -0.0026 -0.0016 0.0042 -0.348 -0.211 0.558 -0.124 -0.075 0.199 -0.116 -0.07 0.186 15 C 13 0.8091 -0.0032 -0.5877 0.5877 0.0114 0.809 -0.0041 0.9999 -0.0111 -0.0049 -0.0041 0.009 -2.63 -2.177 4.808 -0.939 -0.777 1.716 -0.877 -0.726 1.604 16 H 1 0.2955 0.7814 -0.5496 0.8814 -0.0012 0.4723 -0.3684 0.624 0.6892 -0.0043 -0.0036 0.0079 -0.575 -0.484 1.059 -0.205 -0.173 0.378 -0.192 -0.162 0.353 17 C 13 0.663 0.7388 0.1207 -0.5742 0.6053 -0.5512 -0.4803 0.2962 0.8256 -0.0058 -0.0046 0.0104 -3.097 -2.456 5.553 -1.105 -0.876 1.982 -1.033 -0.819 1.852 18 H 1 0.9927 0.1161 0.0327 0.036 -0.5434 0.8387 -0.1152 0.8314 0.5437 -0.0034 -0.001 0.0044 -0.461 -0.135 0.597 -0.165 -0.048 0.213 -0.154 -0.045 0.199 19 C 13 -0.3502 -0.2258 0.909 0.9299 0.0328 0.3664 -0.1126 0.9736 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-0.000067949 -0.000592435 0.000071998 -0.000426934 0.000188603 0.001173375 -0.000082514 0.000079726 0.000130647 0.000051056 -0.000073840 0.000480316 -0.000008717 0.000148817 0.000015863 -0.000076788 0.000281164 0.000267308 -0.000011237 0.000076532 0.000081602 -0.021307905 0.029445648 -0.051167263 0.123633527 -0.002237060 0.048578676 -0.130122172 0.003976398 -0.031449636 0.002283310 0.009818410 0.013625064 -0.001741580 -0.000732327 -0.001928068 -0.000271485 -0.005687499 -0.000347630 -0.000452511 0.000881534 0.000401906 0.000342969 0.000141551 0.000308527 0.001021439 -0.000899784 0.000790171 -0.000398526 0.000393220 0.000097861 -0.000322397 -0.001045028 0.000612970 0.000072742 -0.000082034 -0.000194515 -0.000229084 -0.000406431 0.000151294 -0.000068948 -0.000093999 0.000012752 0.033548563 -0.040813410 0.003130160 -0.019889107 0.002477579 -0.003766383 0.002808843 0.016326319 -0.002700723 0.003662284 -0.009429940 0.003154834 -0.000074225 0.000144418 -0.000012119 0.004443792 -0.003094302 0.001099554 0.000680336 0.001107584 0.000266508 -0.003180829 0.008158178 -0.003109188 -0.000441174 -0.000130056 0.000338986 0.000195074 0.000483998 -0.000115729 -0.000051720 0.000277301 0.000161231 0.130122172 0.017662352 (Enter /opt/Gaussian16/g16/l716.exe) 2.0396 2.0461 2.0430 2.0418 2.0423 2.0444 2.0441 2.0454 2.0454 2.0449 2.0446 2.0444 2.0444 2.0444 2.0444 2.0444 open 1 1 1 -1359.59818841288 -1359.59819325425 -0.000004841371 -1359.59819367550 -0.000000421246 -1359.59819369480 -0.000000019304 -1359.59819370733 -0.000000012525 -1359.59819370767 -0.000000000347 -1359.59819370783 -0.000000000156 -1359.59819370784 -0.000000000012 -1359.59819370787 -0.000000000029 -1359.59819370789 -0.000000000015 -1359.59819371 10 2.0444 1.347113010406e+03 -8.001327600139e+03 2.878347790004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589403131 LenY= 8589143541 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. 2.0444 (Enter /opt/Gaussian16/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 46 47 C C C C H C H C H H H C C C C H C H C H H H P N C 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 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.04254 0.00197 0.00270 -0.00256 -0.00019 -0.00146 -0.00032 0.00384 0.00015 0.00041 -0.00026 0.06654 -0.00012 0.01038 -0.00080 0.00024 0.00494 0.00037 0.00140 0.00008 0.00037 -0.00012 0.39159 0.24368 0.09124 -0.01897 0.03375 0.02764 -0.01698 -0.00183 -0.01902 -0.00206 0.02429 0.00112 0.00107 -0.00197 -0.01656 0.03446 0.03798 -0.02298 -0.00240 -0.02443 -0.00231 0.03230 0.00130 0.00125 -0.00259 23.91150 1.10505 1.51869 -1.44157 -0.42453 -0.81836 -0.71680 2.15601 0.34126 0.91763 -0.58329 37.40065 -0.06877 5.83242 -0.44694 0.52806 2.77655 0.82751 0.78678 0.18387 0.82214 -0.27566 354.60239 39.36701 51.28396 -10.66426 18.96983 15.53363 -9.54164 -4.08409 -10.68988 -4.61054 13.65555 2.51146 2.38564 -4.40538 -9.31035 19.36993 21.34950 -12.91635 -5.37311 -13.73149 -5.16792 18.15609 2.89986 2.78587 -5.77904 8.53222 0.39431 0.54191 -0.51439 -0.15148 -0.29201 -0.25577 0.76932 0.12177 0.32743 -0.20813 13.34548 -0.02454 2.08115 -0.15948 0.18842 0.99074 0.29528 0.28074 0.06561 0.29336 -0.09836 126.53095 14.04713 18.29939 -3.80527 6.76891 5.54278 -3.40469 -1.45731 -3.81441 -1.64516 4.87264 0.89615 0.85125 -1.57195 -3.32217 6.91167 7.61803 -4.60887 -1.91726 -4.89974 -1.84404 6.47854 1.03474 0.99407 -2.06211 7.97602 0.36860 0.50658 -0.48086 -0.14161 -0.27298 -0.23910 0.71917 0.11383 0.30609 -0.19457 12.47551 -0.02294 1.94549 -0.14908 0.17614 0.92616 0.27603 0.26244 0.06133 0.27424 -0.09195 118.28262 13.13142 17.10649 -3.55721 6.32766 5.18146 -3.18275 -1.36231 -3.56576 -1.53791 4.55500 0.83773 0.79576 -1.46948 -3.10560 6.46111 7.12143 -4.30843 -1.79228 -4.58033 -1.72383 6.05622 0.96729 0.92927 -1.92768 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 0.031410 -0.001585 -0.006557 0.007566 0.007354 0.006540 0.003961 -0.006235 0.002164 0.001056 0.001749 -0.039438 -0.001547 0.004516 -0.002958 -0.002076 -0.005094 0.001390 0.001106 -0.001567 -0.000979 -0.001254 -0.292895 -0.758436 -0.279371 -0.009697 0.067328 0.038510 -0.015099 0.001395 -0.011275 -0.002121 0.018067 -0.001084 -0.000236 -0.001917 0.056110 -0.072373 -0.083679 0.038262 0.004997 0.041657 0.004313 -0.093993 -0.001704 0.000760 -0.008541 0.010121 -0.008436 -0.005996 0.003135 -0.003012 0.003234 0.005009 -0.008907 -0.000714 0.000851 -0.000721 -0.040328 0.002347 -0.010436 -0.001299 0.005329 -0.003482 -0.003226 0.000200 0.000509 -0.001429 -0.000844 0.443729 0.425327 0.108909 0.004681 -0.012076 0.016342 -0.002615 -0.004669 -0.005152 -0.005044 0.018146 0.000544 0.001371 0.005616 -0.045946 0.063915 0.083807 -0.031381 -0.003490 -0.034018 -0.006461 0.071920 0.000024 -0.000964 0.003529 -0.041531 0.010021 0.012553 -0.010702 -0.004342 -0.009774 -0.008970 0.015142 -0.001450 -0.001908 -0.001027 0.079766 -0.000800 0.005920 0.004258 -0.003253 0.008576 0.001835 -0.001306 0.001058 0.002408 0.002098 -0.150835 0.333109 0.170461 0.005016 -0.055251 -0.054852 0.017714 0.003275 0.016426 0.007165 -0.036213 0.000540 -0.001135 -0.003699 -0.010165 0.008458 -0.000128 -0.006881 -0.001507 -0.007640 0.002149 0.022073 0.001680 0.000204 0.005013 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 0.042560 0.000828 0.002643 0.002069 -0.001230 0.003981 0.009359 0.001355 0.000819 0.002106 0.002259 0.001979 -0.005558 -0.005200 0.002233 0.001235 0.000849 0.002170 -0.006670 0.000349 0.000071 -0.000399 -0.357707 0.029440 -0.159215 0.081623 -0.073703 -0.091392 0.044510 0.001478 0.045832 0.004440 -0.083609 0.002067 0.003791 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-0.005207 0.0974 -0.1597 0.9823 -0.6086 0.7714 0.1858 0.7875 0.6159 0.0221 -0.0423 -0.0224 0.0647 -5.672 -3.009 8.68 -2.024 -1.074 3.097 -1.892 -1.004 2.895 1 C 13 -0.165 0.8952 0.4139 0.9764 0.2076 -0.0598 0.1395 -0.3943 0.9083 -0.0133 -0.0016 0.0149 -1.789 -0.213 2.002 -0.639 -0.076 0.714 -0.597 -0.071 0.668 2 C 13 -0.4876 0.744 -0.4569 0.8599 0.4997 -0.1039 -0.151 0.4435 0.8835 -0.0162 -0.0043 0.0205 -2.169 -0.577 2.746 -0.774 -0.206 0.98 -0.723 -0.193 0.916 3 C 13 0.122 -0.1327 0.9836 -0.3264 0.9305 0.166 0.9373 0.3413 -0.0702 -0.0112 0.0027 0.0085 -1.5 0.363 1.137 -0.535 0.13 0.406 -0.5 0.121 0.379 4 C 13 0.1357 -0.2919 0.9468 0.1677 0.9486 0.2685 0.9765 -0.1223 -0.1776 -0.0049 -0.003 0.0079 -2.603 -1.609 4.213 -0.929 -0.574 1.503 -0.868 -0.537 1.405 5 H 1 7.0E-4 -0.2596 0.9657 -0.6048 0.769 0.2071 0.7964 0.5842 0.1564 -0.0108 0.0011 0.0097 -1.447 0.15 1.297 -0.516 0.053 0.463 -0.483 0.05 0.433 6 C 13 -0.1312 -0.0563 0.9898 0.7191 -0.6926 0.0559 0.6824 0.7191 0.1314 -0.0094 -0.0049 0.0143 -5.011 -2.6 7.612 -1.788 -0.928 2.716 -1.672 -0.867 2.539 7 H 1 -0.4644 0.8502 0.248 0.8672 0.4934 -0.0673 0.1796 -0.1838 0.9664 -0.0112 -0.0058 0.017 -1.497 -0.781 2.278 -0.534 -0.279 0.813 -0.499 -0.26 0.76 8 C 13 0.0513 -0.0812 0.9954 -0.2518 0.9634 0.0916 0.9664 0.2553 -0.029 -0.0015 -9.0E-4 0.0024 -0.778 -0.494 1.272 -0.278 -0.176 0.454 -0.259 -0.165 0.424 9 H 1 -0.1081 -0.0397 0.9933 -0.6848 0.7273 -0.0454 0.7207 0.6852 0.1058 -0.002 -0.0012 0.0031 -1.049 -0.615 1.664 -0.374 -0.219 0.594 -0.35 -0.205 0.555 10 H 1 -0.5082 0.8283 0.2358 0.0543 -0.2424 0.9686 0.8595 0.505 0.0782 -0.0021 -0.001 0.0031 -1.133 -0.528 1.661 -0.404 -0.188 0.593 -0.378 -0.176 0.554 11 H 1 0.2186 0.9457 -0.2405 0.9689 -0.2397 -0.0619 0.1162 0.2195 0.9687 -0.0472 -0.0409 0.0881 -6.335 -5.485 11.821 -2.261 -1.957 4.218 -2.113 -1.83 3.943 12 C 13 0.6591 0.5127 -0.5501 0.5718 0.1335 0.8095 -0.4885 0.8481 0.2052 -0.009 0.0025 0.0065 -1.214 0.341 0.873 -0.433 0.122 0.312 -0.405 0.114 0.291 13 C 13 0.5931 0.6782 0.4338 -0.4126 0.7188 -0.5596 -0.6914 0.1529 0.7061 -0.0136 -0.0091 0.0227 -1.831 -1.218 3.05 -0.653 -0.435 1.088 -0.611 -0.406 1.017 14 C 13 0.7663 -0.6296 0.1277 0.6088 0.6481 -0.4575 0.2052 0.4283 0.88 -0.0046 -0.0013 0.006 -0.621 -0.178 0.799 -0.222 -0.064 0.285 -0.207 -0.059 0.267 15 C 13 -0.0373 -0.4713 0.8812 0.9904 -0.1349 -0.0302 0.1332 0.8716 0.4718 -0.0068 -0.0023 0.0091 -3.618 -1.211 4.829 -1.291 -0.432 1.723 -1.207 -0.404 1.611 16 H 1 0.6879 -0.6384 0.3453 0.71 0.6905 -0.1379 -0.1504 0.3401 0.9283 -0.0074 -0.0037 0.0111 -0.986 -0.497 1.483 -0.352 -0.177 0.529 -0.329 -0.166 0.495 17 C 13 -0.404 0.9135 -0.0474 0.6206 0.3118 0.7194 -0.672 -0.2612 0.6929 -0.0041 -0.0032 0.0073 -2.182 -1.694 3.876 -0.779 -0.604 1.383 -0.728 -0.565 1.293 18 H 1 0.6452 0.717 -0.2639 0.2592 0.1195 0.9584 0.7187 -0.6868 -0.1087 -0.0064 -0.001 0.0074 -0.86 -0.138 0.999 -0.307 -0.049 0.356 -0.287 -0.046 0.333 19 C 13 -0.2991 0.729 -0.6157 0.9494 0.1623 -0.2691 0.0963 0.665 0.7406 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1.194 4.276 -5.113 1.116 3.997 26 C 13 0.1654 -0.2691 0.9488 0.5458 0.8263 0.1392 0.8214 -0.4948 -0.2835 -0.0715 -0.0558 0.1273 -9.601 -7.482 17.082 -3.426 -2.67 6.095 -3.202 -2.496 5.698 27 C 13 0.5902 0.4577 0.665 -0.3294 -0.6155 0.716 0.737 -0.6416 -0.2125 -0.0716 -0.0565 0.1281 -9.611 -7.582 17.193 -3.429 -2.706 6.135 -3.206 -2.529 5.735 28 C 13 0.6855 -0.6217 -0.379 0.6095 0.2054 0.7657 0.3982 0.7559 -0.5197 -0.0682 0.0288 0.0394 -9.147 3.859 5.288 -3.264 1.377 1.887 -3.051 1.287 1.764 29 C 13 -0.5112 0.7586 0.404 0.5534 0.6502 -0.5206 0.6576 0.0426 0.7522 -0.0059 -0.003 0.0089 -3.171 -1.597 4.768 -1.131 -0.57 1.701 -1.058 -0.533 1.59 30 H 1 0.6655 -0.6447 -0.3761 0.5359 0.0619 0.842 0.5196 0.7619 -0.3867 -0.068 0.0284 0.0397 -9.13 3.808 5.322 -3.258 1.359 1.899 -3.045 1.27 1.775 31 C 13 -0.5353 0.828 0.1672 0.8169 0.4571 0.3517 -0.2148 -0.3248 0.9211 -0.0087 -1.0E-4 0.0087 -4.635 -0.028 4.663 -1.654 -0.01 1.664 -1.546 -0.009 1.555 32 H 1 0.6046 0.1124 0.7886 0.4567 0.7622 -0.4588 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Gaussian 16 GINC-ZOIDBERG STEFANO 1a_optimization_1 ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 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 0 0 345.2479609999998 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1a_optimization_1 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 46 47 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 14 12 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 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 30.9737634 14.0030740 12.0000000 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 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 2 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 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 12.9400000 4.5500000 3.6000000 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/Gaussian16/g16/l101.exe) Structure from the checkpoint file: "29-3_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 R49 R50 1 1 1 2 2 3 3 4 4 6 6 8 12 12 12 13 13 14 14 15 15 17 17 19 23 24 25 25 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44 2 3 23 4 5 6 7 8 9 8 10 11 13 14 23 15 16 17 18 19 20 19 21 22 24 25 26 37 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47 1.4021 1.4001 1.8149 1.3931 1.094 1.3945 1.092 1.3962 1.0923 1.3951 1.0924 1.0925 1.4015 1.4007 1.8299 1.394 1.0937 1.394 1.0927 1.3951 1.0923 1.3957 1.0924 1.0925 1.6285 1.3813 1.4638 1.4536 1.4128 1.4126 1.3915 1.0913 1.391 1.0919 1.3969 1.0929 1.3967 1.0929 1.0924 1.4166 1.4169 1.3901 1.0909 1.3898 1.0912 1.398 1.093 1.3974 1.093 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 12 23 24 24 26 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 25 25 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 24 24 25 26 37 37 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 119.8215 118.6403 121.5099 120.0252 120.197 119.7767 119.854 119.6038 120.5419 120.045 119.774 120.1796 120.229 119.6379 120.1323 120.0162 119.9701 120.0137 119.7639 117.2419 122.892 120.0782 120.1213 119.7994 119.8882 120.3783 119.7313 120.0077 119.7572 120.2342 120.2063 119.6617 120.1305 120.0486 119.9974 119.9538 107.6744 106.1984 110.5377 126.0013 118.0472 117.0458 124.8663 122.3158 119.9381 117.6254 120.9421 119.8198 119.1964 121.1192 119.0161 119.859 120.6088 119.3613 120.0246 120.4658 119.4959 120.038 119.2239 120.3571 120.4168 122.77 119.9533 117.2199 121.0957 119.9022 118.9775 121.2705 119.3457 119.3794 120.7315 119.2905 119.9736 120.5772 119.3843 120.0384 119.0707 120.4379 120.4874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 23 23 2 2 23 23 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 23 23 13 13 23 23 13 13 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 12 23 23 24 24 37 37 24 24 26 26 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 2 2 2 2 3 3 3 3 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 23 23 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 25 25 26 26 26 26 37 37 37 37 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 4 5 4 5 6 7 6 7 12 24 12 24 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 24 1 24 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 25 25 26 37 27 28 27 28 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 -1.1569 179.2354 -179.2513 1.141 0.6589 -179.4968 178.6972 -1.4586 -66.9902 174.5859 114.949 -3.4749 0.8936 -179.5376 -179.497 0.0718 0.1009 179.7865 -179.7419 -0.0563 -0.132 179.7561 -179.699 0.1891 -0.3671 179.7449 179.9489 0.0608 -0.9296 179.4481 175.5007 -4.1215 0.3466 179.8004 -175.8735 3.5803 168.2773 -76.126 -15.4131 100.1835 0.828 -179.5223 -179.5485 0.1012 0.3374 179.8838 -179.12 0.4265 -0.1424 179.7123 -179.7904 0.0644 -0.4419 179.7033 -179.9863 0.1589 159.2225 42.7065 73.765 -108.442 -150.6514 25.2595 31.7444 -152.3447 -157.0501 20.1296 20.5759 -162.2444 177.1511 -0.4806 1.1503 -176.4813 -177.461 3.4063 -1.3611 179.5062 -0.1756 -179.3376 177.4707 -1.6913 0.5965 -179.2174 179.7219 -0.0919 -0.6267 179.918 178.5297 -0.9255 0.418 179.8729 -179.7691 -0.3142 179.1425 0.9638 1.8904 -176.2883 -179.3578 1.4086 -2.0245 178.742 -0.4953 -179.7235 177.6999 -1.5283 0.7602 -179.1694 179.9935 0.0639 -0.8382 179.8827 178.3847 -0.8944 0.7067 179.9855 -179.3641 -0.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00211 0.00392 0.00550 0.00879 0.01229 0.01459 0.01531 0.01548 0.01745 0.01770 0.01793 0.01819 0.01821 0.01850 0.01871 0.01889 0.01891 0.02083 0.02235 0.02265 0.02339 0.02393 0.02424 0.02488 0.02509 0.02537 0.02558 0.02662 0.02669 0.02673 0.02700 0.02796 0.02841 0.02856 0.02890 0.02991 0.03007 0.03011 0.03025 0.03035 0.03053 0.03170 0.03941 0.05349 0.09746 0.10754 0.10766 0.10770 0.10815 0.11307 0.11352 0.11433 0.11471 0.11710 0.11838 0.11855 0.11860 0.12113 0.12122 0.12142 0.12181 0.12528 0.12589 0.12649 0.12683 0.15345 0.16179 0.16691 0.17643 0.17802 0.17941 0.18008 0.18410 0.18961 0.19221 0.19223 0.19264 0.19298 0.19345 0.19401 0.19655 0.19896 0.20407 0.23609 0.24640 0.25535 0.28036 0.28829 0.29082 0.29404 0.32532 0.34701 0.34868 0.35975 0.36086 0.36163 0.36241 0.36280 0.36331 0.36366 0.36422 0.36431 0.36435 0.36458 0.36522 0.36531 0.36555 0.36611 0.36650 0.36691 0.36715 0.36873 0.37567 0.39997 0.42289 0.42748 0.42787 0.42834 0.43109 0.43296 0.45385 0.46698 0.46938 0.47320 0.47873 0.48719 0.48825 0.48874 0.48963 0.48993 0.51473 0.52304 0.52466 0.52539 0.52586 Angle between quadratic step and forces= 70.07 degrees. 1 2 0.00046352 0.00000007 0.00000004 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 R49 R50 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 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 2.64959 2.64581 3.42971 2.63253 2.06735 2.63514 2.06362 2.63844 2.06415 2.63627 2.06443 2.06453 2.64846 2.64701 3.45798 2.63429 2.06688 2.63420 2.06486 2.63633 2.06410 2.63749 2.06430 2.06451 3.07739 2.61024 2.76609 2.74686 2.66976 2.66949 2.62963 2.06232 2.62855 2.06344 2.63972 2.06526 2.63933 2.06529 2.06435 2.67692 2.67747 2.62684 2.06153 2.62625 2.06213 2.64178 2.06543 2.64062 2.06538 2.06429 2.09128 2.07066 2.12075 2.09483 2.09783 2.09050 2.09185 2.08748 2.10385 2.09518 2.09045 2.09753 2.09839 2.08808 2.09670 2.09468 2.09387 2.09463 2.09027 2.04626 2.14487 2.09576 2.09651 2.09089 2.09244 2.10100 2.08971 2.09453 2.09016 2.09848 2.09800 2.08849 2.09667 2.09524 2.09435 2.09359 1.87927 1.85351 1.92925 2.19914 2.06031 2.04283 2.17933 2.13481 2.09332 2.05295 2.11084 2.09125 2.08037 2.11393 2.07722 2.09193 2.10502 2.08325 2.09482 2.10252 2.08560 2.09506 2.08085 2.10063 2.10167 2.14274 2.09358 2.04587 2.11352 2.09269 2.07655 2.11657 2.08298 2.08356 2.10716 2.08201 2.09393 2.10447 2.08365 2.09507 2.07818 2.10204 2.10290 -0.02019 3.12825 -3.12853 0.01991 0.01150 -3.13281 3.11885 -0.02546 -1.16920 3.04710 2.00624 -0.06065 0.01560 -3.13352 -3.13281 0.00125 0.00176 3.13787 -3.13709 -0.00098 -0.00230 3.13734 -3.13634 0.00330 -0.00641 3.13714 3.14070 0.00106 -0.01623 3.13196 3.06307 -0.07193 0.00605 3.13811 -3.06957 0.06249 2.93699 -1.32865 -0.26901 1.74853 0.01445 -3.13326 -3.13371 0.00177 0.00589 3.13957 -3.12623 0.00744 -0.00249 3.13657 -3.13793 0.00112 -0.00771 3.13641 -3.14135 0.00277 2.77896 0.74537 1.28744 -1.89267 -2.62936 0.44086 0.55404 -2.65892 -2.74104 0.35133 0.35912 -2.83170 3.09187 -0.00839 0.02008 -3.08018 -3.09728 0.05945 -0.02376 3.13297 -0.00306 -3.13003 3.09745 -0.02952 0.01041 -3.12793 3.13674 -0.00160 -0.01094 3.14016 3.11593 -0.01615 0.00730 3.13938 -3.13756 -0.00548 3.12663 0.01682 0.03299 -3.07681 -3.13038 0.02459 -0.03533 3.11964 -0.00865 -3.13677 3.10145 -0.02667 0.01327 -3.12710 3.14148 0.00112 -0.01463 3.13955 3.11340 -0.01561 0.01233 3.14134 -3.13049 -0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 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 0.00001 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2.77894 0.74523 1.28725 -1.89285 -2.62939 0.44078 0.55400 -2.65902 -2.74087 0.35153 0.35930 -2.83148 3.09182 -0.00844 0.02008 -3.08018 -3.09722 0.05950 -0.02375 3.13297 -0.00307 -3.13003 3.09744 -0.02952 0.01040 -3.12794 3.13674 -0.00160 -0.01093 3.14017 3.11593 -0.01615 0.00730 3.13937 -3.13756 -0.00549 3.12666 0.01686 0.03299 -3.07681 -3.13041 0.02455 -0.03533 3.11964 -0.00864 -3.13677 3.10145 -0.02669 0.01326 -3.12710 3.14148 0.00112 -0.01464 3.13954 3.11340 -0.01561 0.01234 3.14135 -3.13049 -0.00149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.002141 0.000464 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.995898e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 47 47 47 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 -0.0377158708 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.402100 0.000000 1.400102 2.424592 0.000000 2.421006 1.393077 2.795558 0.000000 2.169269 1.093996 3.417841 2.156667 0.000000 2.418377 2.791558 1.394455 2.417495 3.885531 0.000000 2.159489 3.412316 1.092023 3.887561 4.317476 2.164411 0.000000 2.793780 2.416134 2.418568 1.396201 3.406319 1.395054 3.411222 0.000000 3.410069 2.155235 3.887858 1.092302 2.478795 3.408570 4.979858 2.162371 0.000000 3.407008 3.884005 2.155138 3.408577 4.977974 1.092450 2.489639 2.160958 4.312353 0.000000 3.886278 3.405744 3.408021 2.160303 4.306824 2.159737 4.313505 1.092502 2.491074 2.489939 0.000000 2.942624 3.483357 3.980486 4.757728 3.294570 5.134930 4.168616 5.455712 5.434285 6.014879 6.500337 0.000000 4.230573 4.731972 5.278242 6.054397 4.354149 6.491963 5.346905 6.822597 6.658122 7.356273 7.873211 1.401507 0.000000 3.212749 3.512053 4.082121 4.527365 3.425070 4.986636 4.399950 5.174573 5.122785 5.832528 6.118786 1.400739 2.423924 0.000000 5.359038 5.729153 6.368520 6.964613 5.287492 7.502153 6.450239 7.762398 7.473418 8.348982 8.764429 2.421941 1.394005 2.795608 0.000000 4.571814 5.149255 5.617192 6.527987 4.746560 6.903553 5.602819 7.293894 7.153312 7.756749 8.370981 2.167722 1.093748 3.416745 2.157538 0.000000 4.598347 4.768908 5.421883 5.686124 4.547536 6.248712 5.694741 6.364075 6.142441 7.048291 7.231334 2.418917 2.791128 1.393960 2.417484 3.884859 0.000000 2.725109 2.940035 3.406194 3.724385 3.117750 4.107255 3.863315 4.242010 4.359885 4.933365 5.133841 2.168879 3.417598 1.092677 3.888225 4.324391 2.155882 0.000000 5.508471 5.744201 6.428929 6.807501 5.367702 7.398526 6.597957 7.565308 7.248933 8.215598 8.483546 2.794178 2.415517 2.418423 1.395087 3.405598 1.395700 3.406347 0.000000 6.335751 6.713045 7.357091 7.980401 6.207663 8.531747 7.384340 8.807472 8.465223 9.374523 9.820223 3.410550 2.155867 3.887882 1.092276 2.479685 3.408935 4.980497 2.161927 0.000000 5.162140 5.206643 5.850644 5.904745 5.058004 6.485522 6.177949 6.508522 6.274564 7.222906 7.260927 3.407617 3.883510 2.154892 3.408242 4.977239 1.092382 2.476460 2.161464 4.312457 0.000000 6.562292 6.737848 7.451971 7.736542 6.331242 8.370412 7.615272 8.497689 8.111226 9.163443 9.371437 3.886668 3.405600 3.407447 2.159585 4.306821 2.159671 4.305794 1.092492 2.491291 2.489530 0.000000 1.814923 2.774749 2.812542 4.080376 2.895649 4.105756 2.949511 4.608145 4.929729 4.967534 5.700598 1.829884 2.767774 2.845076 4.079894 2.871330 4.131402 3.007228 4.620452 4.921334 4.998656 5.712473 0.000000 2.755887 4.054921 3.024850 5.172835 4.419714 4.413936 2.545569 5.318476 6.154434 4.990400 6.373571 2.844523 3.496448 3.786913 4.739759 3.415573 4.960118 3.928397 5.353268 5.465291 5.803921 6.398383 1.628486 0.000000 4.075692 5.329162 4.329564 6.495175 5.573713 5.706763 3.712554 6.654509 7.455488 6.198948 7.703592 3.297254 3.453169 4.309944 4.530108 3.198719 5.215680 4.697148 5.307139 5.050934 6.117634 6.258406 2.684084 1.381280 0.000000 5.017489 6.145593 5.442941 7.395655 6.213983 6.824061 4.900286 7.688108 8.289870 7.364422 8.753537 4.046264 3.786138 5.277388 4.860722 3.111749 6.094889 5.811258 5.919020 5.118740 7.093589 6.824777 3.407962 2.439642 1.463754 0.000000 6.206643 7.260296 6.717105 8.563226 7.204671 8.109449 6.185549 8.937015 9.411688 8.665605 10.014221 4.665443 3.996769 5.862825 4.759407 3.229523 6.407072 6.573474 5.932217 4.722206 7.423713 6.684907 4.490757 3.698273 2.519824 1.412776 0.000000 5.093734 6.123284 5.543336 7.333727 6.167732 6.855588 5.089921 7.651336 8.186410 7.411988 8.691827 4.697699 4.552054 6.010754 5.769355 3.748534 6.976852 6.445444 6.874789 6.032759 7.991069 7.833486 3.624066 2.868412 2.490378 1.412632 2.417078 0.000000 7.225022 8.183509 7.816672 9.512542 8.022136 9.199216 7.332620 9.966540 10.305023 9.785281 11.045996 5.712339 4.893106 6.985225 5.593894 3.950835 7.491148 7.740261 6.883127 5.355015 8.541477 7.576059 5.477158 4.834201 3.791635 2.440079 1.391543 2.784004 0.000000 6.501012 7.559583 6.986029 8.851293 7.511109 8.369849 6.435972 9.209677 9.701570 8.906788 10.280917 4.629893 3.870066 5.663142 4.361287 3.312361 6.010823 6.434522 5.440552 4.260633 6.975512 6.085759 4.817606 4.038045 2.753320 2.172634 1.091330 3.412218 2.146855 0.000000 6.299836 7.199624 6.838715 8.428461 7.111557 8.119976 6.438759 8.837175 9.205501 8.698581 9.868085 5.741478 5.358213 7.111960 6.475610 4.387826 7.985044 7.634349 7.710756 6.539955 9.039857 8.606348 4.797110 4.236455 3.773068 2.441587 2.787419 1.390968 2.409773 3.877905 0.000000 4.461853 5.495061 4.803890 6.607034 5.655150 6.042041 4.386282 6.841931 7.477909 6.572342 7.848136 4.710625 4.870237 5.952876 6.191629 4.206425 7.073898 6.214225 7.176126 6.609674 8.036054 8.197815 3.282282 2.557474 2.691910 2.164306 3.408116 1.091927 3.875926 4.318583 2.153939 0.000000 7.278291 8.169781 7.881632 9.465078 7.993615 9.216099 7.452651 9.934509 10.224350 9.811619 10.992480 6.196237 5.518057 7.555983 6.409206 4.487061 8.226510 8.225789 7.725771 6.248027 9.299941 8.501222 5.618964 5.062752 4.291858 2.829225 2.422220 2.419816 1.396881 3.403749 1.396673 3.407360 0.000000 8.160596 9.087145 8.783355 10.436323 8.870829 10.173708 8.298740 10.927022 11.204959 10.766164 12.012409 6.389810 5.409215 7.601196 5.875665 4.505914 7.938089 8.434164 7.169249 5.446230 8.970708 7.732085 6.381816 5.786730 4.667206 3.424388 2.149918 3.876734 1.092891 2.459920 3.403080 4.968651 2.161818 0.000000 6.656718 7.460183 7.180923 8.618930 7.363935 8.374569 6.845791 9.029343 9.347648 8.944831 10.017697 6.446376 6.158301 7.818094 7.329489 5.190653 8.767028 8.268340 8.554815 7.418973 9.815144 9.476828 5.321629 4.879821 4.640349 3.426228 3.880304 2.150860 3.403323 4.970754 1.092903 2.472711 2.161785 4.310561 0.000000 8.246857 9.068953 8.886252 10.362209 8.830437 10.200649 8.485762 10.876127 11.076464 10.807201 11.925507 7.155249 6.400876 8.525683 7.219224 5.335515 9.152435 9.222510 8.573762 6.949404 10.235261 9.300266 6.601428 6.125376 5.384182 3.921628 3.412203 3.410685 2.164955 4.302970 2.165402 4.309682 1.092406 2.495869 2.496832 0.000000 4.802378 6.083444 4.830034 7.142779 6.416457 6.116526 4.087784 7.157963 8.129066 6.465454 8.153935 3.805818 3.959633 4.459061 4.699643 3.974987 5.133752 4.819878 5.237662 5.213561 5.897411 6.060517 3.672538 2.417996 1.453573 2.586132 3.119021 3.808602 4.495072 2.853934 4.996920 4.065506 5.285129 5.161930 5.928277 6.357229 0.000000 6.206043 7.496214 6.164548 8.550822 7.809602 7.417358 5.336185 8.517458 9.543561 7.667217 9.491348 5.072050 4.972628 5.712845 5.515104 4.866367 6.197491 6.139280 6.104734 5.812175 6.929121 6.783222 5.023661 3.707322 2.519633 3.086811 3.130902 4.352550 4.374025 2.652507 5.314052 4.809179 5.331955 4.842432 6.298924 6.324484 1.416564 0.000000 4.469666 5.688531 4.355931 6.596398 6.125884 5.496883 3.687339 6.515859 7.572965 5.797883 7.448023 3.621620 4.103465 3.821487 4.676703 4.474054 4.440471 3.994443 4.829165 5.380525 5.008945 5.616093 3.763078 2.821953 2.485346 3.839831 4.421824 4.971840 5.812515 4.043281 6.240140 5.042989 6.604505 6.442885 7.122147 7.684384 1.416855 2.418723 0.000000 7.095260 8.367268 6.927715 9.328802 8.733708 8.070694 6.077697 9.198427 10.321149 8.213452 10.111050 5.917955 5.854315 6.296243 6.155968 5.918635 6.586451 6.668919 6.516454 6.438159 7.155284 7.042676 6.087894 4.835892 3.788652 4.468233 4.385572 5.741683 5.568031 3.712590 6.684474 6.164582 6.619194 5.871910 7.672253 7.568898 2.443954 1.390065 2.783734 0.000000 6.748397 8.037588 6.767453 9.148704 8.293874 8.060689 5.930957 9.159856 10.136339 8.327336 10.155773 5.621637 5.361220 6.444502 5.964740 5.033920 6.959824 6.932284 6.740618 6.122122 7.771580 7.421515 5.423338 4.070742 2.761124 2.792826 2.599672 3.948721 3.643025 2.285105 4.697791 4.555446 4.580354 4.078532 5.682618 5.507968 2.176588 1.090917 3.415268 2.142828 0.000000 5.646907 6.802683 5.390413 7.586021 7.273683 6.360155 4.705027 7.392872 8.540201 6.512594 8.232576 4.739054 5.138750 4.655770 5.419419 5.601098 4.975256 4.777464 5.343828 6.051363 5.324825 5.929952 5.102354 4.199765 3.767164 5.016663 5.380196 6.223140 6.752629 4.801926 7.439547 6.348934 7.677605 7.243314 8.359250 8.732932 2.446038 2.787453 1.389753 2.409408 3.877524 0.000000 3.513484 4.677345 3.440626 5.541656 5.161161 4.554534 2.946129 5.491484 6.506452 4.953904 6.430391 2.970331 3.784702 3.008647 4.461514 4.298363 3.834149 3.003188 4.483456 5.327800 4.369232 5.361204 3.079534 2.490720 2.695219 4.126563 4.901398 5.083374 6.265700 4.656454 6.409340 4.984748 6.924541 6.975759 7.207208 8.010942 2.171105 3.412525 1.091231 3.874899 4.326556 2.147137 0.000000 6.871744 8.078486 6.611898 8.914724 8.511282 7.620446 5.826907 8.712027 9.884191 7.713364 9.556641 5.788223 5.933490 5.853082 6.117685 6.243692 6.050585 6.095379 6.176013 6.550211 6.435072 6.646698 6.134016 5.048389 4.289242 5.283615 5.376264 6.560095 6.659250 4.675376 7.643496 6.840709 7.695801 7.005060 8.613091 8.693828 2.836102 2.423360 2.420699 1.397969 3.402788 1.397357 3.404054 0.000000 8.151816 9.434022 7.970675 10.406503 9.784261 9.108722 7.087506 10.261763 11.403215 9.210771 11.167658 6.922368 6.741566 7.334548 6.969754 6.725723 7.553403 7.743858 7.375358 7.125591 8.114839 7.819966 7.090231 5.798501 4.665270 5.119846 4.831733 6.353129 5.843499 4.128920 7.147890 6.860287 6.934306 5.998853 8.135216 7.796787 3.427697 2.147904 3.876550 1.092978 2.453435 3.402916 4.967690 2.162324 0.000000 5.782392 6.820572 5.449359 7.453849 7.339577 6.234674 4.879579 7.194089 8.362157 6.334394 7.945522 5.036466 5.591760 4.644452 5.760234 6.211858 4.858908 4.601791 5.418961 6.477888 4.985854 5.928688 5.523863 4.831595 4.633272 5.958085 6.377525 7.117795 7.758478 5.794605 8.375761 7.156015 8.666514 8.250896 9.267127 9.730379 3.429783 3.880379 2.148612 3.403536 4.970377 1.092952 2.461375 2.162445 4.311203 0.000000 7.799565 8.969320 7.476118 9.733832 9.422277 8.388236 6.702164 9.472573 10.685880 8.405755 10.258557 6.715912 6.854749 6.638558 6.897867 7.223045 6.694805 6.841220 6.820208 7.293608 6.944486 7.161274 7.156512 6.111532 5.381596 6.354315 6.368683 7.636368 7.609621 5.604070 8.694356 7.921790 8.691825 7.871473 9.670132 9.663963 3.928468 3.413232 3.411483 2.166769 4.301229 2.166742 4.304923 1.092378 2.497473 2.498689 0.000000 0.2223130 0.1382750 0.1252376 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= 503 502 502 502 503 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1359.59819370789 -1359.59819371 1 2.0444 1.347113009177e+03 -8.001327604472e+03 2.878347795566e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589403131 LenY= 8589143541 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. 2.0444 Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14182 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= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.41D-14 1.00D-09 XBig12= 3.54D+02 6.31D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.41D-14 1.00D-09 XBig12= 3.32D+01 1.27D+00. 141 vectors produced by pass 2 Test12= 7.41D-14 1.00D-09 XBig12= 1.29D+00 2.51D-01. 141 vectors produced by pass 3 Test12= 7.41D-14 1.00D-09 XBig12= 2.76D-02 1.98D-02. 141 vectors produced by pass 4 Test12= 7.41D-14 1.00D-09 XBig12= 3.19D-04 1.65D-03. 141 vectors produced by pass 5 Test12= 7.41D-14 1.00D-09 XBig12= 4.04D-06 1.34D-04. 141 vectors produced by pass 6 Test12= 7.41D-14 1.00D-09 XBig12= 4.10D-08 1.28D-05. 97 vectors produced by pass 7 Test12= 7.41D-14 1.00D-09 XBig12= 3.35D-10 1.06D-06. 21 vectors produced by pass 8 Test12= 7.41D-14 1.00D-09 XBig12= 2.68D-12 1.11D-07. 3 vectors produced by pass 9 Test12= 7.41D-14 1.00D-09 XBig12= 2.41D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1108 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 435.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 484.595 56.419 416.098 8.727 -67.870 405.068 357.234 40.876 332.179 6.093 -36.493 322.561 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 C C C C H C H C H H H C C C C H C H C H H H P N C 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 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.04254 0.00197 0.00270 -0.00256 -0.00019 -0.00146 -0.00032 0.00384 0.00015 0.00041 -0.00026 0.06654 -0.00012 0.01038 -0.00080 0.00024 0.00494 0.00037 0.00140 0.00008 0.00037 -0.00012 0.39159 0.24368 0.09124 -0.01897 0.03375 0.02764 -0.01698 -0.00183 -0.01902 -0.00206 0.02429 0.00112 0.00107 -0.00197 -0.01656 0.03446 0.03798 -0.02298 -0.00240 -0.02443 -0.00231 0.03230 0.00130 0.00125 -0.00259 23.91144 1.10515 1.51878 -1.44167 -0.42456 -0.81846 -0.71683 2.15611 0.34129 0.91767 -0.58332 37.40067 -0.06880 5.83238 -0.44691 0.52807 2.77658 0.82752 0.78675 0.18386 0.82212 -0.27565 354.60232 39.36700 51.28397 -10.66423 18.96980 15.53359 -9.54160 -4.08408 -10.68984 -4.61053 13.65551 2.51145 2.38562 -4.40537 -9.31036 19.36994 21.34950 -12.91635 -5.37311 -13.73149 -5.16792 18.15609 2.89986 2.78587 -5.77905 8.53220 0.39435 0.54194 -0.51442 -0.15149 -0.29205 -0.25578 0.76935 0.12178 0.32745 -0.20814 13.34549 -0.02455 2.08114 -0.15947 0.18843 0.99075 0.29528 0.28073 0.06560 0.29335 -0.09836 126.53093 14.04712 18.29940 -3.80526 6.76889 5.54277 -3.40468 -1.45730 -3.81440 -1.64515 4.87263 0.89615 0.85125 -1.57195 -3.32217 6.91167 7.61803 -4.60888 -1.91726 -4.89974 -1.84404 6.47855 1.03474 0.99407 -2.06211 7.97600 0.36864 0.50661 -0.48089 -0.14162 -0.27301 -0.23911 0.71920 0.11384 0.30610 -0.19458 12.47552 -0.02295 1.94547 -0.14907 0.17614 0.92617 0.27603 0.26243 0.06133 0.27423 -0.09195 118.28260 13.13142 17.10649 -3.55721 6.32764 5.18145 -3.18273 -1.36230 -3.56575 -1.53791 4.55499 0.83773 0.79576 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4612 23.8204 28.4966 35.2866 42.6152 51.1376 59.4082 69.0949 92.5649 100.2820 125.7171 174.2254 196.2809 222.6323 235.9501 250.2843 264.3240 309.8837 319.0184 364.9655 404.5615 413.0401 416.8161 421.5465 434.7742 440.4637 455.1733 490.4860 500.6975 512.4074 554.4745 608.3322 630.3260 630.9390 631.7141 633.1230 634.3512 696.2744 715.1822 719.3366 723.8652 726.2352 728.5096 732.2092 775.9929 778.9553 782.6829 794.1959 861.9852 872.4083 880.7410 883.1273 888.0664 935.3266 944.0495 958.6524 964.8238 970.7149 1001.1173 1009.3484 1014.9314 1015.5782 1017.1091 1024.2097 1025.6431 1030.2612 1031.6901 1038.0965 1049.6013 1051.8933 1057.3487 1057.7821 1058.4686 1060.7598 1104.8457 1108.8458 1110.7381 1118.0229 1126.5654 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