Gaussian 16 GINC-AVOGADRO-84 SAIELLI 1a_optimization_1 EM64L-G16RevB.01 23-Sep-2025 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 47 47 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p opt freq uwb97xd scrf=(smd,solvent=dichloromethane) nosymm def2svp 345.2479609999998 1 2 AuxInfo=1/0/N:33,44,8,19,29,31,40,42,4,6,15,17,27,28,38,39,2,3,13,14,26,37,1,12,25,24,23/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:47nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPN2C3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s25;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/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; /local/share/g16/g16 /local/share/g16/l1.exe "/local/scratch/saielli/g16run61737/Gau-61828.inp" -scrdir="/local/scratch/saielli/g16run61737/" nprocshared=8 chk=Chandu_1a_optimization_1.chk #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 /local/share/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 22 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00637 0.01085 0.01534 0.01632 0.01734 0.01752 0.01833 0.01908 0.02042 0.02076 0.02079 0.02112 0.02119 0.02123 0.02127 0.02131 0.02135 0.02139 0.02142 0.02143 0.02145 0.02146 0.02150 0.02152 0.02154 0.02156 0.02159 0.02160 0.02161 0.02164 0.02164 0.02168 0.02172 0.02176 0.02178 0.02226 0.02271 0.02296 0.02462 0.03126 0.03902 0.05111 0.08753 0.15652 0.15758 0.15928 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16006 0.16019 0.16030 0.16046 0.16067 0.16103 0.16187 0.16434 0.16928 0.20330 0.21386 0.21863 0.21980 0.22002 0.22010 0.22016 0.22052 0.22082 0.22226 0.22973 0.23224 0.23545 0.23700 0.23953 0.24283 0.25033 0.25360 0.25863 0.27865 0.30738 0.33125 0.33675 0.34014 0.34323 0.34473 0.34480 0.34499 0.34500 0.34507 0.34510 0.34515 0.34521 0.34526 0.34529 0.34530 0.34535 0.34540 0.34542 0.34583 0.34677 0.34696 0.35142 0.35772 0.41726 0.41915 0.42031 0.42115 0.42336 0.42498 0.42616 0.42693 0.45313 0.45541 0.45773 0.45811 0.45995 0.46112 0.46167 0.46248 0.46404 0.46452 0.46483 0.46641 0.46832 0.46967 0.47111 0.47929 0.57801 0.82902 -2.12840894e-10 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 2.65673 2.65418 3.36602 2.62750 2.06533 2.62852 2.06282 2.63918 2.06285 2.63925 2.06313 2.06392 2.65119 2.65302 3.40369 2.63124 2.06513 2.62998 2.06423 2.63635 2.06304 2.63852 2.06335 2.06419 3.12042 2.44674 2.81115 2.78561 2.64847 2.65102 2.63185 2.06343 2.63089 2.06564 2.63677 2.06329 2.63771 2.06321 2.06401 2.65465 2.65711 2.63045 2.06242 2.62420 2.06271 2.63583 2.06297 2.64132 2.06331 2.06437 2.10313 2.06868 2.10913 2.08568 2.10358 2.09388 2.08269 2.09736 2.10302 2.09493 2.08940 2.09885 2.09807 2.08802 2.09709 2.10165 2.09059 2.09095 2.10517 2.07678 2.10067 2.08431 2.10562 2.09325 2.08244 2.10488 2.09585 2.09535 2.08800 2.09983 2.09692 2.08777 2.09850 2.10212 2.09117 2.08989 1.96076 1.87830 1.96299 2.23850 2.12536 2.06348 2.09422 2.09128 2.09531 2.09380 2.09002 2.09527 2.09738 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0.00001 0.00003 0.00003 -0.00005 -0.00004 -0.00004 -0.00003 0.00004 0.00005 0.00003 0.00004 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00003 0.00003 -0.00005 -0.00004 -0.00005 -0.00003 0.00004 0.00005 0.00003 0.00004 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 2.65673 2.65418 3.36602 2.62750 2.06533 2.62852 2.06282 2.63918 2.06285 2.63925 2.06313 2.06392 2.65119 2.65302 3.40369 2.63124 2.06513 2.62998 2.06423 2.63635 2.06304 2.63852 2.06335 2.06419 3.12042 2.44674 2.81115 2.78562 2.64848 2.65102 2.63185 2.06343 2.63089 2.06564 2.63677 2.06329 2.63771 2.06320 2.06401 2.65465 2.65711 2.63045 2.06242 2.62420 2.06271 2.63583 2.06297 2.64132 2.06331 2.06437 2.10313 2.06867 2.10913 2.08568 2.10358 2.09388 2.08268 2.09736 2.10302 2.09493 2.08940 2.09885 2.09807 2.08802 2.09708 2.10165 2.09059 2.09095 2.10517 2.07677 2.10067 2.08431 2.10562 2.09325 2.08244 2.10488 2.09585 2.09535 2.08800 2.09983 2.09692 2.08777 2.09850 2.10212 2.09117 2.08989 1.96076 1.87831 1.96298 2.23849 2.12536 2.06347 2.09422 2.09128 2.09531 2.09380 2.09002 2.09527 2.09738 2.09249 2.09621 2.09419 2.09746 2.08826 2.09747 2.09474 2.09002 2.09842 2.09727 2.09301 2.09286 2.11039 2.08707 2.08557 2.09530 2.09951 2.08817 2.09762 2.08235 2.10313 2.09514 2.09005 2.09800 2.09379 2.09286 2.09653 2.09890 2.09213 2.09215 -0.02393 3.12738 -3.09407 0.05724 0.02093 -3.13712 3.08940 -0.06865 -0.81592 -2.98606 2.39738 0.22724 0.01405 -3.13081 -3.13720 0.00113 -0.00813 3.12922 -3.13321 0.00414 -0.00142 3.13938 -3.13973 0.00108 -0.00158 3.14080 -3.13890 0.00348 -0.01198 3.12743 3.09352 -0.05026 0.01157 -3.13667 -3.09343 0.04151 2.58343 -1.57726 -0.59416 1.52834 0.00494 3.14128 -3.13448 0.00185 -0.00414 3.13533 -3.13912 0.00036 0.00240 3.14012 -3.13390 0.00381 -0.00280 -3.14052 3.14092 0.00320 -2.96476 1.14962 0.20645 -2.91748 -2.17717 0.88418 0.94646 -2.27538 -2.80810 0.31453 0.35083 -2.80973 3.02777 -0.07952 -0.03365 -3.14094 -3.04795 0.11966 0.01328 -3.10230 0.02616 -3.11342 3.13341 -0.00617 0.01464 -3.12509 3.13025 -0.00948 0.00173 3.13376 3.14130 -0.00985 -0.02225 3.12891 3.11748 -0.01455 3.12190 0.00242 -0.00074 -3.12022 -3.13130 0.02363 -0.00840 -3.13666 0.00851 -3.13069 3.12813 -0.01107 0.00972 -3.13000 3.13783 -0.00190 -0.00723 3.13491 3.13196 -0.00908 -0.00191 3.13913 3.13781 -0.00434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000308 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.241456e-10 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 1.4059 1.4045 1.7812 1.3904 1.0929 1.391 1.0916 1.3966 1.0916 1.3966 1.0918 1.0922 1.4029 1.4039 1.8012 1.3924 1.0928 1.3917 1.0923 1.3951 1.0917 1.3962 1.0919 1.0923 1.6513 1.2948 1.4876 1.4741 1.4015 1.4029 1.3927 1.0919 1.3922 1.0931 1.3953 1.0918 1.3958 1.0918 1.0922 1.4048 1.4061 1.392 1.0914 1.3887 1.0915 1.3948 1.0917 1.3977 1.0919 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 47 120.5004 118.5264 120.8443 119.5009 120.5262 119.9705 119.3291 120.17 120.4942 120.0308 119.7138 120.2551 120.2105 119.6348 120.1542 120.4155 119.782 119.8024 120.6175 118.9907 120.3593 119.4222 120.6432 119.9344 119.3149 120.6006 120.0834 120.0546 119.6334 120.3113 120.1447 119.6202 120.2349 120.4424 119.8154 119.7418 112.3433 107.6188 112.4708 128.2567 121.774 118.2285 119.9898 119.8215 120.0523 119.9662 119.7494 120.0501 120.1712 119.891 120.1041 119.9881 120.1757 119.6483 120.1759 120.0201 119.7494 120.2304 120.1649 119.9207 119.9121 120.9163 119.5807 119.4942 120.0516 120.2931 119.6433 120.1847 119.3101 120.5008 120.0424 119.7511 120.2064 119.9654 119.9119 120.1226 120.2581 119.8704 119.8715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1.3708 179.1858 -177.2773 3.2793 1.1992 -179.7443 177.01 -3.9334 -46.7492 -171.0893 137.3589 13.0187 0.8049 -179.3821 -179.7485 0.0645 -0.4658 179.2907 -179.5192 0.2373 -0.0814 179.8736 -179.8934 0.0616 -0.0904 179.9547 -179.8455 0.1995 -0.6868 179.1881 177.2451 -2.88 0.6635 -179.7176 -177.24 2.3789 148.0202 -90.3693 -34.0424 87.568 0.2832 179.982 -179.5926 0.1062 -0.2374 179.6412 -179.8583 0.0204 0.1377 179.9153 -179.5591 0.2185 -0.1607 -179.9384 179.9614 0.1836 -169.8693 65.8675 11.827 -167.1607 -124.7395 50.662 54.2307 -130.3677 -160.8944 18.0181 20.0992 -160.9883 173.4775 -4.5571 -1.928 -179.9626 -174.6339 6.856 0.7609 -177.7492 1.499 -178.3858 179.5312 -0.3536 0.8389 -179.0548 179.3508 -0.543 0.0991 179.5514 179.9833 -0.5644 -1.2747 179.273 178.6186 -0.8337 178.8716 0.1384 -0.0419 -178.775 -179.4098 1.354 -0.4817 -179.7179 0.4874 -179.3758 179.2288 -0.6344 0.5572 -179.3359 179.7842 -0.1089 -0.4147 179.6174 179.4479 -0.5201 -0.1095 179.8584 179.7834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.891758 2.152023 3.412295 4.984552 1.091876 2.478935 2.162646 4.314769 0.000000 6.590961 6.499838 7.765247 7.591835 5.789296 8.694194 8.090288 8.617493 7.804553 9.636242 9.516653 3.872649 3.403119 3.403652 2.157512 4.304172 2.157756 4.305130 1.092324 2.489204 2.487957 0.000000 1.781219 2.746097 2.776832 4.043236 2.880805 4.062985 2.926736 4.561476 4.897403 4.927667 5.653537 1.801155 2.768006 2.787691 4.065849 2.903903 4.077940 2.935670 4.580528 4.920177 4.939101 5.672725 0.000000 2.771264 4.069440 3.039694 5.182578 4.432163 4.424968 2.568496 5.324757 6.163731 5.004714 6.379357 2.871294 3.680279 3.675620 4.898165 3.712402 4.893718 3.699197 5.399314 5.688623 5.681162 6.449339 1.651254 0.000000 4.033186 5.286556 4.285906 6.448404 5.532291 5.662159 3.679718 6.604650 7.409349 6.161714 7.654307 3.505488 3.901277 4.426907 5.032413 3.727063 5.446676 4.650148 5.700706 5.643908 6.290075 6.683201 2.655306 1.294759 0.000000 4.778861 5.838645 5.318517 7.119350 5.841714 6.701507 4.875303 7.488005 7.980822 7.310342 8.564636 3.627444 3.473425 4.807758 4.562265 2.943798 5.637851 5.317134 5.533323 4.920610 6.613150 6.458168 3.111885 2.432646 1.487595 0.000000 5.867181 6.835437 6.498961 8.166133 6.703566 7.888255 6.074181 8.625991 8.972364 8.519863 9.712651 4.081594 3.574977 5.132553 4.295741 3.100185 5.650077 5.803104 5.288540 4.436088 6.605868 6.053308 4.128372 3.525810 2.500159 1.401512 0.000000 4.784192 5.695843 5.410827 6.954326 5.631437 6.722997 5.105528 7.396679 7.751060 7.381340 8.452971 3.976613 3.704126 5.324686 4.908632 2.878151 6.214736 5.854688 6.040097 5.169298 7.252174 6.988409 3.221541 3.039644 2.504223 1.402857 2.428241 0.000000 6.757955 7.564037 7.537563 8.932754 7.267763 8.910093 7.213838 9.531245 9.646131 9.610530 10.621566 4.738520 3.851241 5.861423 4.359369 3.150285 6.196604 6.678290 5.543088 4.161506 7.199297 6.181425 4.980309 4.698455 3.775042 2.416814 1.392715 2.793603 0.000000 6.216789 7.229682 6.762731 8.529935 7.146682 8.140775 6.275116 8.929539 9.358529 8.720778 10.004407 4.341390 3.967655 5.149882 4.488509 3.762871 5.554481 5.767141 5.258355 4.687129 6.402507 5.944453 4.556642 3.756098 2.711608 2.165452 1.091920 3.418320 2.158829 0.000000 5.859981 6.573556 6.635562 7.860765 6.316334 7.910936 6.428754 8.452173 8.544045 8.628723 9.500540 4.668324 3.993179 6.048829 4.984291 2.956662 6.733832 6.740443 6.282863 4.954718 7.814228 7.117509 4.276527 4.353668 3.779475 2.419270 2.796759 1.392205 2.419199 3.888663 0.000000 4.284751 5.214229 4.781003 6.366155 5.283427 6.016830 4.496417 6.708802 7.189200 6.635001 7.728073 4.197003 4.204613 5.517648 5.524027 3.464499 6.571707 5.889399 6.573061 5.901235 7.576400 7.582460 3.014245 2.917479 2.720898 2.168208 3.419305 1.093089 3.886544 4.322105 2.157392 0.000000 6.755173 7.447465 7.597318 8.795261 7.092488 8.920760 7.366302 9.453705 9.450239 9.659644 10.525924 5.001081 4.050133 6.281930 4.709569 3.079580 6.714485 7.103741 6.037647 4.442223 7.779004 6.722091 5.042463 5.033391 4.273608 2.789718 2.416644 2.414740 1.395321 3.407072 1.395814 3.405646 0.000000 7.664728 8.428720 8.471531 9.808817 8.074975 9.845264 8.148693 10.445860 10.490289 10.552450 11.537920 5.405083 4.408557 6.391258 4.600594 3.840626 6.514404 7.264775 5.710179 4.218522 7.459395 6.178394 5.884889 5.595713 4.648623 3.405450 2.153186 3.885409 1.091844 2.481617 3.409433 4.978380 2.161159 0.000000 6.220211 6.803022 7.006110 8.021669 6.510868 8.191677 6.882635 8.643887 8.636051 8.918598 9.650188 5.310221 4.645012 6.710574 5.636431 3.572758 7.420520 7.380528 6.959895 5.556779 8.507523 7.786754 4.808951 5.078686 4.655263 3.408275 3.888401 2.153775 3.409585 4.980321 1.091801 2.480330 2.162147 4.312512 0.000000 7.666084 8.248241 8.570994 9.591377 7.799464 9.867545 8.392245 10.325397 10.174549 10.636631 11.386552 5.818551 4.723071 7.075062 5.187454 3.744004 7.380670 7.958896 6.551482 4.709055 8.441381 7.122113 5.983962 6.096508 5.365301 3.881936 3.405246 3.403739 2.158757 4.307364 2.159108 4.306127 1.092227 2.488966 2.490215 0.000000 5.086640 6.420949 5.020126 7.463737 6.786921 6.307444 4.186911 7.414592 8.477118 6.597795 8.403661 4.731293 5.166216 5.412844 6.142464 5.070102 6.349385 5.501716 6.669991 6.732652 7.063637 7.576049 3.967195 2.377983 1.474084 2.564767 3.134987 3.698610 4.489097 2.926326 4.894421 3.919407 5.216109 5.190591 5.803406 6.287402 0.000000 6.377129 7.704363 6.304948 8.771193 8.023049 7.579829 5.429580 8.716305 9.782187 7.812656 9.698343 5.861300 6.052847 6.638843 6.960221 5.787447 7.471770 6.828424 7.614085 7.380784 8.220418 8.454461 5.152205 3.638446 2.504830 2.972570 3.216706 4.021720 4.391389 2.982926 4.999485 4.372493 5.157575 4.978677 5.904875 6.149333 1.404778 0.000000 5.117591 6.459271 4.799597 7.337522 6.965116 5.939709 3.904807 7.114521 8.372767 6.088499 8.025949 5.115084 5.820821 5.466140 6.716437 5.949678 6.412918 5.309887 6.977657 7.440470 6.944200 7.858543 4.387985 2.806295 2.489246 3.822673 4.350086 4.937880 5.737953 3.947719 6.192337 5.026916 6.528660 6.365226 7.081722 7.604782 1.406083 2.428051 0.000000 7.450348 8.811634 7.204805 9.794651 9.206513 8.388596 6.242562 9.607102 10.833074 8.477257 10.533521 7.059554 7.314098 7.691665 8.139103 7.120121 8.477510 7.788129 8.681156 8.564413 9.126826 9.466333 6.373705 4.783175 3.777953 4.356145 4.452686 5.401045 5.569856 4.019358 6.339897 5.707051 6.418430 6.004496 7.229168 7.359497 2.422694 1.391972 2.794180 0.000000 6.693049 7.962165 6.764008 9.099361 8.181211 8.078442 5.961018 9.149723 10.075104 8.385787 10.160137 5.990842 5.962147 6.937846 6.875583 5.516542 7.731262 7.261399 7.701528 7.160029 8.572063 8.528952 5.310304 3.980334 2.731740 2.632518 2.766531 3.490600 3.709559 2.797194 4.262217 3.964389 4.360360 4.320909 5.139327 5.292003 2.170541 1.091387 3.420762 2.152087 0.000000 6.408150 7.748690 5.938029 8.538318 8.301237 6.949232 4.980530 8.187391 9.582693 6.929524 9.023916 6.450139 7.117991 6.702737 7.924984 7.247266 7.556219 6.496824 8.122382 8.608287 7.992351 8.931052 5.773190 4.185803 3.765881 4.970856 5.322195 6.110730 6.675148 4.770910 7.312795 6.221669 7.557651 7.186875 8.214639 8.605638 2.422591 2.796021 1.388668 2.421556 3.887307 0.000000 4.349733 5.644039 3.996439 6.447856 6.204416 5.079506 3.195065 6.208510 7.470692 5.265960 7.103367 4.588895 5.507628 4.753068 6.399363 5.790385 5.766394 4.437136 6.509629 7.239433 6.217930 7.414180 3.882080 2.491075 2.688585 4.130892 4.765882 5.162376 6.146482 4.417977 6.459906 5.154245 6.875739 6.808945 7.308939 7.958487 2.161295 3.414125 1.091537 3.885671 4.319471 2.158361 0.000000 7.464581 8.831946 7.049060 9.692760 9.329359 8.113423 6.054489 9.373798 10.745013 8.087261 10.232039 7.310529 7.776770 7.718328 8.566316 7.757307 8.513284 7.644689 8.906238 9.116356 9.023611 9.680119 6.634187 5.001664 4.267720 5.185233 5.364253 6.303272 6.603607 4.800483 7.375635 6.507957 7.510340 7.030102 8.278519 8.498496 2.793792 2.413949 2.412671 1.394822 3.400786 1.397725 3.406214 0.000000 8.437449 9.793521 8.209529 10.798078 10.157344 9.395073 7.241583 10.619584 11.833731 9.467356 11.546410 7.960593 8.090803 8.654337 8.878721 7.808112 9.391588 8.810143 9.493372 9.204360 10.066494 10.239912 7.295371 5.743069 4.656001 4.994333 4.946447 5.940749 5.880638 4.547082 6.721621 6.297057 6.702807 6.215454 7.572243 7.551652 3.411201 2.153481 3.885824 1.091678 2.473519 3.411672 4.977320 2.160897 0.000000 6.747121 8.038791 6.149715 8.698140 8.659663 7.003106 5.223689 8.238895 9.729054 6.875343 8.991690 6.978470 7.771566 7.036894 8.523501 8.013179 7.863458 6.689535 8.563168 9.273366 8.165247 9.339041 6.345332 4.844441 4.640309 5.930011 6.291463 7.062547 7.658841 5.692028 8.298609 7.116779 8.560487 8.145932 9.192146 9.615221 3.412267 3.887855 2.152378 3.410821 4.979149 1.091854 2.487159 2.162763 4.313217 0.000000 8.464095 9.830199 7.969887 10.637503 10.358838 8.959321 6.956357 10.246316 11.694196 8.844090 11.057944 8.356243 8.827534 8.697447 9.568255 8.825636 9.448859 8.584581 9.857348 10.104806 9.898560 10.588824 7.701579 6.069146 5.360130 6.250697 6.357807 7.359695 7.550830 5.739514 8.399385 7.560394 8.488902 7.902139 9.295738 9.447006 3.886210 3.402860 3.401373 2.157930 4.300112 2.160552 4.307867 1.092420 2.488149 2.489766 0.000000 0.2091100 0.1481978 0.1117519 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= 506 505 506 506 506 MxSgAt= 47 MxSgA2= 47. 1 0.7601 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 0.02687 0.01008 0.00807 -0.01026 -0.00083 -0.00858 -0.00101 0.01642 0.00062 0.00072 -0.00138 0.03475 -0.00098 0.00972 -0.00049 0.00007 0.00383 -0.00026 0.00010 -0.00004 0.00072 0.00000 0.51307 0.00536 0.00139 0.00610 0.00385 -0.00036 0.00097 -0.00005 -0.00077 0.00056 0.00048 0.00019 -0.00000 -0.00003 0.00899 0.00361 0.00382 -0.00300 -0.00036 -0.00342 -0.00031 0.00516 0.00024 0.00018 -0.00041 30.20295 11.33501 9.07393 -11.53772 -3.71957 -9.64038 -4.51565 18.46036 2.77022 3.21466 -6.18186 39.06552 -1.10342 10.92745 -0.54953 0.29316 4.30601 -1.16584 0.11408 -0.18774 3.22819 0.00663 929.22365 1.73287 1.55977 6.85661 4.32382 -0.40098 1.09566 -0.23454 -0.86711 2.49260 0.54251 0.85351 -0.01167 -0.12529 10.10637 4.05858 4.29272 -3.37770 -1.59840 -3.84295 -1.39459 5.80094 1.06145 0.78681 -1.81561 10.77716 4.04461 3.23780 -4.11695 -1.32724 -3.43993 -1.61130 6.58712 0.98848 1.14707 -2.20584 13.93955 -0.39373 3.89918 -0.19609 0.10461 1.53649 -0.41600 0.04071 -0.06699 1.15190 0.00237 331.57010 0.61833 0.55656 2.44661 1.54285 -0.14308 0.39096 -0.08369 -0.30941 0.88942 0.19358 0.30455 -0.00416 -0.04471 3.60621 1.44820 1.53175 -1.20525 -0.57035 -1.37126 -0.49762 2.06992 0.37875 0.28075 -0.64785 10.07462 3.78095 3.02674 -3.84857 -1.24072 -3.21568 -1.50626 6.15771 0.92404 1.07229 -2.06205 13.03085 -0.36806 3.64500 -0.18330 0.09779 1.43633 -0.38888 0.03805 -0.06262 1.07681 0.00221 309.95564 0.57802 0.52028 2.28712 1.44227 -0.13375 0.36547 -0.07823 -0.28924 0.83144 0.18096 0.28470 -0.00389 -0.04179 3.37112 1.35380 1.43190 -1.12668 -0.53317 -1.28187 -0.46518 1.93498 0.35406 0.26245 -0.60562 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 -0.012631 -0.025798 -0.032760 0.022229 -0.000009 0.017867 0.001636 -0.044794 0.000823 0.001563 0.004383 -0.028284 -0.005992 -0.011995 -0.001091 -0.004495 -0.004895 -0.002903 -0.001608 -0.000863 -0.001251 -0.000664 -0.812918 -0.174684 -0.017183 -0.005305 0.002588 0.009842 0.001914 -0.000036 -0.001038 0.003845 0.002991 0.000009 0.000457 0.000206 0.007700 -0.007500 -0.008835 0.006316 0.001433 0.006076 0.000511 -0.014553 0.000343 0.000456 -0.000273 -0.042277 -0.038165 -0.005606 0.016960 0.003186 0.014672 0.002820 -0.047202 0.001027 0.000270 -0.003489 -0.006653 0.005756 -0.012748 0.001932 0.008525 0.000493 -0.001559 0.001341 0.001534 -0.000572 0.000562 -0.571371 0.100680 -0.022122 0.018174 -0.002339 -0.004543 -0.000070 -0.001099 0.001334 -0.002816 -0.000410 -0.000004 0.000331 0.000611 0.010467 -0.009079 -0.008925 0.003643 -0.000080 0.004178 0.001867 -0.010656 0.000261 0.000310 0.000559 0.054909 0.063963 0.038367 -0.039189 -0.003177 -0.032539 -0.004457 0.091996 -0.001849 -0.001833 -0.000894 0.034937 0.000235 0.024742 -0.000841 -0.004030 0.004402 0.004461 0.000268 -0.000671 0.001823 0.000102 1.384289 0.074004 0.039305 -0.012870 -0.000249 -0.005299 -0.001844 0.001135 -0.000296 -0.001029 -0.002581 -0.000005 -0.000788 -0.000817 -0.018168 0.016578 0.017760 -0.009959 -0.001353 -0.010254 -0.002379 0.025209 -0.000603 -0.000766 -0.000286 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 0.014711 0.006028 0.008377 0.002337 -0.003659 0.004209 -0.002128 0.007764 0.001104 -0.000058 0.006751 0.012507 0.001839 -0.000132 0.000322 0.001356 -0.000345 0.000476 -0.000298 0.000197 -0.000054 -0.000007 0.027425 0.008328 -0.009776 -0.007272 0.006337 0.000148 0.004289 0.000701 0.002461 0.001662 -0.000881 0.000786 0.001353 0.000987 -0.017885 0.002848 -0.003768 -0.000709 0.001021 -0.001233 -0.001104 -0.001006 -0.000359 -0.000823 -0.002310 -0.098013 0.034329 0.013637 -0.007928 -0.000824 -0.002124 0.000730 0.025023 -0.000909 -0.000192 -0.001791 0.019603 0.001468 -0.013264 0.000045 -0.000104 -0.000687 -0.001060 0.000155 0.000055 -0.000092 -0.000049 -0.047675 0.020371 -0.015017 -0.000571 0.007029 0.003822 0.001073 0.002128 -0.000090 -0.002914 -0.001213 0.000505 -0.000544 0.000022 -0.008557 0.008483 -0.006337 0.001942 0.000130 0.000525 0.001663 0.001373 0.000134 0.000380 0.000894 -0.057999 0.022262 0.039987 -0.011827 -0.001791 -0.004148 -0.000780 0.027847 -0.000646 -0.001024 -0.000408 0.048080 0.004089 0.001712 0.001226 0.001048 0.006898 -0.000435 0.001682 0.000717 0.000701 0.000919 -0.662874 -0.296488 0.045045 0.006944 0.004025 -0.001416 0.000501 0.000892 -0.000296 -0.000858 0.000743 0.000691 -0.000598 -0.000024 0.006242 0.010816 0.007223 -0.006242 -0.000631 -0.005614 -0.002521 0.012243 -0.000471 -0.000459 -0.000453 0.6312 0.4885 0.6025 -0.5645 0.822 -0.0751 -0.5319 -0.2927 0.7946 -0.0948 -0.0471 0.1419 -12.721 -6.318 19.04 -4.539 -2.255 6.794 -4.243 -2.108 6.351 1 C 13 0.1719 0.952 -0.2533 0.9342 -0.2391 -0.2647 0.3126 0.1911 0.9305 -0.043 -0.0371 0.0801 -5.77 -4.974 10.744 -2.059 -1.775 3.834 -1.925 -1.659 3.584 2 C 13 0.9859 -0.1196 -0.1174 0.0425 0.8562 -0.515 0.1621 0.5027 0.8491 -0.0354 -0.0292 0.0646 -4.75 -3.924 8.674 -1.695 -1.4 3.095 -1.585 -1.309 2.893 3 C 13 0.1128 0.1899 0.9753 -0.5276 0.8432 -0.1031 0.842 0.503 -0.1953 -0.0424 0.0169 0.0255 -5.691 2.274 3.417 -2.031 0.811 1.219 -1.898 0.758 1.14 4 C 13 0.4644 0.4013 0.7895 0.715 0.356 -0.6016 -0.5225 0.8439 -0.1216 -0.0046 -0.0011 0.0057 -2.44 -0.607 3.046 -0.871 -0.217 1.087 -0.814 -0.202 1.016 5 H 1 0.0347 0.0837 0.9959 -0.5852 0.8095 -0.0476 0.8101 0.5812 -0.077 -0.033 0.0119 0.0211 -4.423 1.593 2.83 -1.578 0.568 1.01 -1.475 0.531 0.944 6 C 13 -0.0896 0.0788 0.9929 0.7926 0.6093 0.0232 -0.6031 0.789 -0.1171 -0.0046 0.0 0.0046 -2.446 0.012 2.434 -0.873 0.004 0.869 -0.816 0.004 0.812 7 H 1 -0.5004 0.8622 -0.0786 0.848 0.4697 -0.2455 0.1747 0.1895 0.9662 -0.0542 -0.0477 0.102 -7.279 -6.406 13.685 -2.597 -2.286 4.883 -2.428 -2.137 4.565 8 C 13 0.2532 0.1073 0.9614 -0.6986 0.7078 0.105 0.6692 0.6983 -0.2541 -0.0022 -2.0E-4 0.0023 -1.153 -0.085 1.238 -0.411 -0.03 0.442 -0.385 -0.028 0.413 9 H 1 0.0521 0.3758 0.9252 -0.0202 0.9267 -0.3753 0.9984 -8.0E-4 -0.0559 -0.0023 7.0E-4 0.0016 -1.206 0.366 0.84 -0.43 0.131 0.3 -0.402 0.122 0.28 10 H 1 -0.5046 0.8592 -0.0849 0.1156 0.1647 0.9795 0.8556 0.4844 -0.1825 -0.0074 -0.0012 0.0086 -3.955 -0.626 4.582 -1.411 -0.223 1.635 -1.319 -0.209 1.528 11 H 1 0.0644 0.8261 -0.5599 0.972 -0.179 -0.1523 0.226 0.5344 0.8145 -0.0383 -0.0337 0.0719 -5.135 -4.517 9.651 -1.832 -1.612 3.444 -1.713 -1.507 3.219 12 C 13 0.9827 -0.0952 -0.1586 0.0931 -0.4865 0.8687 0.1599 0.8685 0.4692 -0.0064 -0.0019 0.0083 -0.86 -0.255 1.114 -0.307 -0.091 0.398 -0.287 -0.085 0.372 13 C 13 0.9441 -0.1133 0.3096 0.12 0.9928 -0.0029 -0.3071 0.0399 0.9509 -0.0163 -0.0128 0.0291 -2.191 -1.713 3.905 -0.782 -0.611 1.393 -0.731 -0.572 1.302 14 C 13 0.3222 -0.3608 0.8752 0.9424 0.0347 -0.3327 0.0897 0.932 0.3512 -0.0013 -0.0011 0.0024 -0.178 -0.147 0.325 -0.064 -0.052 0.116 -0.06 -0.049 0.109 15 C 13 0.9352 -0.1222 0.3324 -0.3394 -0.0418 0.9397 0.1009 0.9916 0.0805 -0.0047 -0.004 0.0087 -2.512 -2.155 4.667 -0.896 -0.769 1.665 -0.838 -0.719 1.557 16 H 1 0.8953 -0.3255 0.3041 0.4424 0.7293 -0.5219 -0.0519 0.6018 0.7969 -0.005 -0.0047 0.0097 -0.671 -0.624 1.296 -0.24 -0.223 0.462 -0.224 -0.208 0.432 17 C 13 0.96 -0.2533 0.119 0.2403 0.9641 0.1133 -0.1434 -0.0801 0.9864 -0.0032 -0.0015 0.0047 -1.686 -0.795 2.481 -0.602 -0.284 0.885 -0.562 -0.265 0.828 18 H 1 0.9309 0.2406 -0.2747 0.3634 -0.5367 0.7615 -0.0358 0.8087 0.5871 -0.0017 -8.0E-4 0.0026 -0.232 -0.113 0.346 -0.083 -0.04 0.123 -0.077 -0.038 0.115 19 C 13 0.4511 -0.2871 0.845 0.8891 0.0622 -0.4535 0.0777 0.9559 0.2833 -9.0E-4 -9.0E-4 0.0018 -0.472 -0.468 0.94 -0.168 -0.167 0.335 -0.157 -0.156 0.314 20 H 1 0.9978 0.0638 0.0153 -0.0575 0.963 -0.2635 -0.0315 0.262 0.9645 -0.0013 -8.0E-4 0.002 -0.67 -0.406 1.076 -0.239 -0.145 0.384 -0.224 -0.135 0.359 21 H 1 0.8908 -0.2665 0.3681 -0.4541 -0.5551 0.6969 -0.0186 0.7879 0.6155 -7.0E-4 -6.0E-4 0.0013 -0.364 -0.319 0.683 -0.13 -0.114 0.244 -0.121 -0.106 0.228 22 H 1 0.9612 -0.2692 -0.0602 0.2749 0.9173 0.2881 -0.0223 -0.2935 0.9557 -0.8176 -0.7714 1.589 -176.754 -166.76 343.514 -63.07 -59.504 122.574 -58.959 -55.625 114.584 23 P 31 -0.4208 0.6228 0.6596 0.9071 0.3004 0.295 -0.0144 0.7224 -0.6913 -0.2189 -0.1653 0.3842 -8.444 -6.375 14.82 -3.013 -2.275 5.288 -2.817 -2.127 4.943 24 N 14 0.0626 0.8871 -0.4573 0.9762 0.0409 0.213 -0.2077 0.4597 0.8634 -0.046 -0.0209 0.0669 -6.177 -2.8 8.977 -2.204 -0.999 3.203 -2.06 -0.934 2.994 25 C 13 -0.1247 -0.2329 0.9645 0.9576 0.2262 0.1784 -0.2598 0.9458 0.1948 -0.0145 -0.0071 0.0216 -1.942 -0.957 2.899 -0.693 -0.341 1.034 -0.648 -0.319 0.967 26 C 13 0.6773 -0.6656 -0.3135 -0.2195 -0.5895 0.7774 0.7022 0.4577 0.5454 -0.0069 -0.0053 0.0122 -0.925 -0.709 1.634 -0.33 -0.253 0.583 -0.308 -0.237 0.545 27 C 13 -0.1961 0.496 0.8459 0.1257 0.8682 -0.48 0.9725 -0.0121 0.2326 -0.007 -0.0037 0.0108 -0.941 -0.502 1.443 -0.336 -0.179 0.515 -0.314 -0.167 0.481 28 C 13 -0.6304 0.7558 0.177 -0.009 -0.2351 0.9719 0.7762 0.6111 0.155 -0.0035 -0.002 0.0055 -0.474 -0.265 0.739 -0.169 -0.095 0.264 -0.158 -0.088 0.246 29 C 13 0.8035 -0.0632 -0.5919 -0.107 0.9628 -0.2481 0.5856 0.2627 0.7668 -0.0017 -0.0014 0.0031 -0.885 -0.751 1.636 -0.316 -0.268 0.584 -0.295 -0.25 0.546 30 H 1 0.8452 -0.5332 -0.0358 0.0797 0.0595 0.995 0.5284 0.8439 -0.0928 -0.0026 -3.0E-4 0.0029 -0.347 -0.043 0.39 -0.124 -0.015 0.139 -0.116 -0.014 0.13 31 C 13 -0.1593 0.9728 0.168 0.4402 -0.0823 0.8941 0.8837 0.2164 -0.4151 -0.0032 -0.0024 0.0056 -1.727 -1.272 2.999 -0.616 -0.454 1.07 -0.576 -0.424 1.0 32 H 1 0.1627 -0.224 0.9609 0.2922 0.9411 0.1699 0.9424 -0.2532 -0.2186 -0.003 -5.0E-4 0.0035 -0.397 -0.074 0.471 -0.142 -0.026 0.168 -0.132 -0.025 0.157 33 C 13 -0.5335 0.78 -0.3271 -0.6214 -0.0991 0.7772 0.5738 0.6179 0.5376 -8.0E-4 -5.0E-4 0.0013 -0.443 -0.265 0.709 -0.158 -0.095 0.253 -0.148 -0.088 0.236 34 H 1 -0.1736 0.5283 0.8311 0.7018 -0.5257 0.4808 0.6909 0.6667 -0.2795 -0.0011 -9.0E-4 0.002 -0.563 -0.496 1.058 -0.201 -0.177 0.378 -0.188 -0.165 0.353 35 H 1 -0.1093 0.0916 0.9898 0.7671 -0.6254 0.1426 0.6321 0.7749 -0.002 -8.0E-4 -6.0E-4 0.0014 -0.438 -0.317 0.755 -0.156 -0.113 0.27 -0.146 -0.106 0.252 36 H 1 0.2633 -0.0418 0.9638 0.6923 0.704 -0.1586 -0.6719 0.709 0.2143 -0.0208 -0.0085 0.0293 -2.788 -1.144 3.932 -0.995 -0.408 1.403 -0.93 -0.382 1.312 37 C 13 0.0742 0.9297 -0.3607 0.9571 -0.168 -0.2362 0.2802 0.3277 0.9023 -0.013 -0.0101 0.0231 -1.751 -1.354 3.105 -0.625 -0.483 1.108 -0.584 -0.452 1.036 38 C 13 0.668 0.7433 -0.0373 0.7079 -0.6191 0.34 -0.2296 0.2535 0.9397 -0.0127 -0.0086 0.0213 -1.701 -1.152 2.853 -0.607 -0.411 1.018 -0.567 -0.384 0.952 39 C 13 -0.0826 0.3559 0.9309 0.6552 0.7232 -0.2184 0.7509 -0.5919 0.2929 -0.0125 0.0049 0.0076 -1.68 0.656 1.024 -0.599 0.234 0.365 -0.56 0.219 0.342 40 C 13 -0.1833 0.4529 0.8725 -0.4261 0.7632 -0.4857 0.8859 0.4608 -0.053 -0.0017 -2.0E-4 0.002 -0.911 -0.133 1.044 -0.325 -0.047 0.372 -0.304 -0.044 0.348 41 H 1 -0.0053 0.3242 0.946 0.7107 0.6667 -0.2245 0.7034 -0.6712 0.234 -0.0122 0.0048 0.0074 -1.635 0.638 0.997 -0.583 0.228 0.356 -0.545 0.213 0.332 42 C 13 -0.2565 0.3491 0.9013 0.8496 0.526 0.038 -0.4608 0.7755 -0.4316 -0.0038 -1.0E-4 0.0039 -2.043 -0.052 2.095 -0.729 -0.019 0.748 -0.681 -0.017 0.699 43 H 1 0.7249 0.6532 -0.2189 -0.6885 0.6977 -0.1981 0.0233 0.2943 0.9554 -0.0159 -0.0131 0.029 -2.13 -1.763 3.893 -0.76 -0.629 1.389 -0.711 -0.588 1.299 44 C 13 0.0212 0.4083 0.9126 0.7617 0.5847 -0.2793 -0.6476 0.701 -0.2986 -8.0E-4 0.0 8.0E-4 -0.433 0.01 0.423 -0.154 0.003 0.151 -0.144 0.003 0.141 45 H 1 -0.0875 0.2916 0.9525 0.7058 0.6929 -0.1473 0.7029 -0.6595 0.2664 -9.0E-4 -4.0E-4 0.0014 -0.502 -0.23 0.733 -0.179 -0.082 0.261 -0.168 -0.077 0.244 46 H 1 9.43367928e-01 -2.61272583e-01 2.00365446e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 15 7 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.002345095 -0.004886948 0.018124323 0.006147306 -0.006781313 0.002198644 -0.002148690 0.010775517 0.002108547 -0.001467711 -0.003107101 -0.001492078 0.000574554 0.000854002 0.000599657 -0.006857605 -0.000658492 -0.000925562 0.000736797 0.000711949 0.000214668 0.000034525 -0.002314687 0.000975891 -0.001001278 -0.000095430 -0.000027354 -0.000714730 -0.000917749 -0.000302499 -0.000297541 -0.000107301 0.000566661 -0.000135177 -0.015776314 0.012807421 -0.000814691 -0.001785242 0.002361508 0.002375468 0.009060864 -0.000464922 0.000021661 0.000633871 0.000252274 0.000023023 -0.001115604 -0.000645142 -0.000884155 -0.000800040 0.002663879 0.000132338 -0.000480148 -0.000353230 0.000137251 0.000537321 0.000763372 0.000097082 0.000596997 0.000220858 -0.000002257 0.000809885 0.000802569 0.000082204 0.000275286 0.000215268 -0.003052659 0.025167000 -0.066357583 0.023983842 -0.004924445 0.027137653 -0.026915637 -0.003181396 -0.004632425 0.000059292 0.000830225 0.006376953 -0.001088849 0.002603646 -0.003324807 0.002290716 -0.000827643 0.001312586 0.000739484 0.000676030 0.000518689 -0.000159263 -0.000195535 0.000094528 0.000262571 -0.000460576 0.000011415 -0.000391165 0.000373573 0.000695571 0.000136618 0.000639398 0.000546311 0.000302299 0.000433940 0.000077597 -0.000057722 0.000323469 -0.000199016 -0.000055460 0.000294557 0.000017973 0.007721335 -0.005147218 -0.003917835 -0.003645257 -0.002563916 -0.000340898 0.001857777 0.002993745 -0.000256887 0.000377890 -0.001751280 0.001164617 -0.000143075 0.000199532 -0.000109640 0.002302671 -0.000241705 -0.000117709 0.000348128 0.000938167 0.000048790 0.000772190 -0.000854211 0.000100924 0.000481834 -0.000196140 0.000174793 -0.000013060 -0.000395843 0.000176204 0.000192219 -0.000162694 0.000137444 0.066357583 0.007776262 (Enter /local/share/g16/l716.exe) 0.7591 0.7610 0.7601 0.7597 0.7594 0.7594 0.7591 0.7592 0.7591 0.7589 0.7590 0.7589 0.7589 0.7589 0.7589 0.7588 0.7589 0.7588 0.7588 0.7588 open 1 1 1 -1359.46597211464 -1359.46597260236 -0.000000487712 -1359.46597264322 -0.000000040860 -1359.46597264531 -0.000000002094 -1359.46597264560 -0.000000000286 -1359.46597264567 -0.000000000080 -1359.46597264568 -0.000000000007 -1359.46597264572 -0.000000000035 -1359.46597264569 0.000000000024 -1359.46597265 9 0.7588 1.346966432570e+03 -7.949755064337e+03 2.839870709616e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104331292 LenY= 104071702 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7588 (Enter /local/share/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 0.01897 0.01155 0.01208 -0.01103 -0.00099 -0.00973 -0.00112 0.01509 0.00056 0.00070 -0.00123 0.02802 0.00597 0.01829 -0.00310 -0.00024 0.00265 -0.00021 0.00325 0.00007 0.00059 -0.00027 0.42895 0.03546 0.00095 0.00879 0.00335 0.00308 0.00171 0.00001 0.00009 0.00141 -0.00022 0.00012 -0.00007 0.00001 0.01200 0.00154 0.00308 -0.00100 -0.00016 -0.00102 -0.00006 0.00201 0.00013 0.00006 -0.00012 21.32976 12.98658 13.57923 -12.39859 -4.43008 -10.93381 -5.00259 16.96051 2.52190 3.13784 -5.51477 31.50327 6.71606 20.56340 -3.48522 -1.06896 2.97985 -0.93116 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0.75388 0.18724 0.08904 -0.17348 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 0.039466 -0.036579 -0.038565 0.022135 0.001418 0.020525 0.001312 -0.041938 0.000962 0.002147 0.003773 -0.033147 0.006556 0.017938 -0.005822 -0.001621 -0.007965 0.000002 0.007425 -0.000968 -0.001095 -0.001059 -0.908518 -0.208462 -0.004485 -0.006460 0.008270 0.017109 0.005743 0.001791 0.000281 0.001928 -0.000314 0.000595 -0.000185 0.000150 0.006986 0.002671 -0.002431 0.002797 0.002052 0.001630 -0.000457 -0.002730 0.000553 0.000017 0.000166 0.019990 -0.040180 -0.032804 0.019327 0.002454 0.016355 0.002626 -0.043082 0.000843 -0.000235 -0.003006 -0.016037 -0.004765 -0.013620 0.002989 0.005249 0.003471 -0.002279 -0.002984 0.000868 -0.000191 0.000570 -0.217429 0.176875 0.000496 0.026348 -0.003448 -0.008818 -0.003434 -0.001133 0.001445 -0.004723 0.000603 -0.000164 -0.000094 0.000369 0.003912 -0.001477 -0.001066 -0.000098 -0.000915 0.000598 0.001030 -0.000856 -0.000117 0.000360 0.000254 -0.059456 0.076759 0.071369 -0.041462 -0.003872 -0.036880 -0.003938 0.085020 -0.001805 -0.001912 -0.000768 0.049184 -0.001791 -0.004318 0.002832 -0.003628 0.004494 0.002278 -0.004441 0.000100 0.001286 0.000489 1.125947 0.031587 0.003989 -0.019888 -0.004821 -0.008290 -0.002309 -0.000658 -0.001725 0.002795 -0.000290 -0.000430 0.000279 -0.000518 -0.010899 -0.001194 0.003498 -0.002699 -0.001136 -0.002228 -0.000573 0.003585 -0.000436 -0.000377 -0.000419 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 0.039609 0.000339 0.000627 0.002383 -0.002582 0.002133 -0.001890 0.003206 0.001788 0.000642 0.005941 0.008840 -0.002504 -0.014291 0.005697 0.005054 0.002453 0.002108 -0.010322 0.000429 0.000040 -0.000458 0.108875 -0.034628 0.007862 -0.011898 0.009078 0.002452 0.002253 0.001125 -0.000473 0.000840 0.000856 0.001194 0.001067 0.001004 -0.013503 0.004058 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0.038 0.756 -0.742 0.035 0.707 7 H 1 -0.5052 0.8572 0.1 0.8627 0.4989 0.0824 -0.0208 -0.1279 0.9916 -0.0469 -0.0403 0.0872 -6.297 -5.408 11.705 -2.247 -1.93 4.177 -2.1 -1.804 3.904 8 C 13 0.0923 -0.2087 0.9736 0.6951 -0.6866 -0.2131 0.7129 0.6965 0.0817 -0.0019 -8.0E-4 0.0027 -1.005 -0.448 1.453 -0.359 -0.16 0.518 -0.335 -0.149 0.485 9 H 1 -0.1051 0.0778 0.9914 -0.2305 0.9679 -0.1004 0.9674 0.2391 0.0838 -0.002 -4.0E-4 0.0023 -1.045 -0.203 1.248 -0.373 -0.073 0.445 -0.348 -0.068 0.416 10 H 1 -0.5059 0.8577 0.0915 -0.0605 -0.1411 0.9881 0.8605 0.4944 0.1233 -0.0065 -8.0E-4 0.0073 -3.47 -0.451 3.921 -1.238 -0.161 1.399 -1.157 -0.15 1.308 11 H 1 0.8325 -0.5344 0.1462 0.549 0.76 -0.3478 0.0747 0.3698 0.9261 -0.0381 -0.0235 0.0616 -5.112 -3.156 8.268 -1.824 -1.126 2.95 -1.705 -1.053 2.758 12 C 13 -0.5409 -0.4134 0.7325 -0.2284 0.9104 0.3451 0.8094 -0.0194 0.5869 -0.0129 -0.0031 0.016 -1.737 -0.414 2.152 -0.62 -0.148 0.768 -0.58 -0.138 0.718 13 C 13 0.4086 0.9052 0.117 0.3854 -0.2874 0.8768 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Gaussian 16 GINC-AVOGADRO-84 SAIELLI 1a_optimization_1 EM64L-G16RevB.01 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 /local/share/g16/l101.exe) Structure from the checkpoint file: "Chandu_1a_optimization_1.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 1.4059 1.4045 1.7812 1.3904 1.0929 1.391 1.0916 1.3966 1.0916 1.3966 1.0918 1.0922 1.4029 1.4039 1.8012 1.3924 1.0928 1.3917 1.0923 1.3951 1.0917 1.3962 1.0919 1.0923 1.6513 1.2948 1.4876 1.4741 1.4015 1.4029 1.3927 1.0919 1.3922 1.0931 1.3953 1.0918 1.3958 1.0918 1.0922 1.4048 1.4061 1.392 1.0914 1.3887 1.0915 1.3948 1.0917 1.3977 1.0919 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 47 120.5004 118.5264 120.8443 119.5009 120.5262 119.9705 119.3291 120.17 120.4942 120.0308 119.7138 120.2551 120.2105 119.6348 120.1542 120.4155 119.782 119.8024 120.6175 118.9907 120.3593 119.4222 120.6432 119.9344 119.3149 120.6006 120.0834 120.0546 119.6334 120.3113 120.1447 119.6202 120.2349 120.4424 119.8154 119.7418 112.3433 107.6188 112.4708 128.2567 121.774 118.2285 119.9898 119.8215 120.0523 119.9662 119.7494 120.0501 120.1712 119.891 120.1041 119.9881 120.1757 119.6483 120.1759 120.0201 119.7494 120.2304 120.1649 119.9207 119.9121 120.9163 119.5807 119.4942 120.0516 120.2931 119.6433 120.1847 119.3101 120.5008 120.0424 119.7511 120.2064 119.9654 119.9119 120.1226 120.2581 119.8704 119.8715 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -1.3708 179.1858 -177.2773 3.2793 1.1992 -179.7443 177.01 -3.9334 -46.7492 -171.0893 137.3589 13.0187 0.8049 -179.3821 -179.7485 0.0645 -0.4658 179.2907 -179.5192 0.2373 -0.0814 179.8736 -179.8934 0.0616 -0.0904 179.9547 -179.8455 0.1995 -0.6868 179.1881 177.2451 -2.88 0.6635 -179.7176 -177.24 2.3789 148.0202 -90.3693 -34.0424 87.568 0.2832 179.982 -179.5926 0.1062 -0.2374 179.6412 -179.8583 0.0204 0.1377 179.9153 -179.5591 0.2185 -0.1607 -179.9384 179.9614 0.1836 -169.8693 65.8675 11.827 -167.1607 -124.7395 50.662 54.2307 -130.3677 -160.8944 18.0181 20.0992 -160.9883 173.4775 -4.5571 -1.928 -179.9626 -174.6339 6.856 0.7609 -177.7492 1.499 -178.3858 179.5312 -0.3536 0.8389 -179.0548 179.3508 -0.543 0.0991 179.5514 179.9833 -0.5644 -1.2747 179.273 178.6186 -0.8337 178.8716 0.1384 -0.0419 -178.775 -179.4098 1.354 -0.4817 -179.7179 0.4874 -179.3758 179.2288 -0.6344 0.5572 -179.3359 179.7842 -0.1089 -0.4147 179.6174 179.4479 -0.5201 -0.1095 179.8584 179.7834 -0.2486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00494 0.00788 0.01127 0.01315 0.01433 0.01480 0.01639 0.01717 0.01763 0.01810 0.01818 0.01846 0.01868 0.01872 0.01874 0.01977 0.02239 0.02286 0.02291 0.02354 0.02448 0.02494 0.02544 0.02607 0.02642 0.02702 0.02707 0.02724 0.02839 0.02851 0.02895 0.02918 0.02979 0.03001 0.03004 0.03010 0.03014 0.03027 0.03035 0.03055 0.03911 0.04725 0.07976 0.10800 0.10813 0.10853 0.10874 0.11179 0.11303 0.11496 0.11526 0.11605 0.11804 0.11934 0.11950 0.11983 0.12189 0.12201 0.12206 0.12236 0.12587 0.12670 0.12784 0.12826 0.15744 0.16982 0.17428 0.17861 0.18187 0.18523 0.18942 0.19118 0.19151 0.19221 0.19310 0.19325 0.19349 0.19531 0.19956 0.20151 0.20537 0.21119 0.24275 0.25631 0.27965 0.29000 0.29252 0.29381 0.30175 0.32255 0.34203 0.36119 0.36378 0.36439 0.36472 0.36526 0.36538 0.36563 0.36566 0.36593 0.36601 0.36634 0.36657 0.36702 0.36714 0.36751 0.36783 0.36806 0.36828 0.36941 0.37190 0.37850 0.41978 0.42701 0.43172 0.43349 0.43532 0.43685 0.43826 0.44232 0.47923 0.48202 0.48269 0.48579 0.48751 0.48798 0.48860 0.49043 0.50440 0.52671 0.52763 0.52826 0.53033 0.71558 Angle between quadratic step and forces= 69.76 degrees. 1 2 0.00014538 0.00000001 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 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 2.65673 2.65418 3.36602 2.62750 2.06533 2.62852 2.06282 2.63918 2.06285 2.63925 2.06313 2.06392 2.65119 2.65302 3.40369 2.63124 2.06513 2.62998 2.06423 2.63635 2.06304 2.63852 2.06335 2.06419 3.12042 2.44674 2.81115 2.78561 2.64847 2.65102 2.63185 2.06343 2.63089 2.06564 2.63677 2.06329 2.63771 2.06321 2.06401 2.65465 2.65711 2.63045 2.06242 2.62420 2.06271 2.63583 2.06297 2.64132 2.06331 2.06437 2.10313 2.06868 2.10913 2.08568 2.10358 2.09388 2.08269 2.09736 2.10302 2.09493 2.08940 2.09885 2.09807 2.08802 2.09709 2.10165 2.09059 2.09095 2.10517 2.07678 2.10067 2.08431 2.10562 2.09325 2.08244 2.10488 2.09585 2.09535 2.08800 2.09983 2.09692 2.08777 2.09850 2.10212 2.09117 2.08989 1.96076 1.87830 1.96299 2.23850 2.12536 2.06348 2.09422 2.09128 2.09531 2.09380 2.09002 2.09527 2.09738 2.09249 2.09621 2.09419 2.09746 2.08826 2.09746 2.09475 2.09002 2.09842 2.09727 2.09301 2.09286 2.11039 2.08708 2.08557 2.09530 2.09951 2.08817 2.09762 2.08235 2.10314 2.09513 2.09005 2.09800 2.09379 2.09286 2.09653 2.09890 2.09213 2.09215 -0.02392 3.12738 -3.09407 0.05723 0.02093 -3.13713 3.08941 -0.06865 -0.81593 -2.98607 2.39737 0.22722 0.01405 -3.13081 -3.13720 0.00113 -0.00813 3.12921 -3.13320 0.00414 -0.00142 3.13939 -3.13973 0.00108 -0.00158 3.14080 -3.13890 0.00348 -0.01199 3.12742 3.09351 -0.05027 0.01158 -3.13666 -3.09342 0.04152 2.58344 -1.57724 -0.59415 1.52835 0.00494 3.14128 -3.13448 0.00185 -0.00414 3.13533 -3.13912 0.00036 0.00240 3.14011 -3.13390 0.00381 -0.00280 -3.14052 3.14092 0.00320 -2.96478 1.14961 0.20642 -2.91751 -2.17712 0.88422 0.94651 -2.27535 -2.80814 0.31448 0.35080 -2.80978 3.02775 -0.07954 -0.03365 -3.14094 -3.04794 0.11966 0.01328 -3.10231 0.02616 -3.11342 3.13341 -0.00617 0.01464 -3.12510 3.13026 -0.00948 0.00173 3.13376 3.14130 -0.00985 -0.02225 3.12890 3.11748 -0.01455 3.12190 0.00242 -0.00073 -3.12021 -3.13129 0.02363 -0.00841 -3.13667 0.00851 -3.13070 3.12813 -0.01107 0.00973 -3.13000 3.13783 -0.00190 -0.00724 3.13491 3.13196 -0.00908 -0.00191 3.13912 3.13781 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00001 0.00001 0.00008 0.00007 -0.00015 -0.00013 -0.00014 -0.00012 0.00012 0.00012 0.00011 0.00011 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 2.65673 2.65418 3.36602 2.62750 2.06533 2.62852 2.06282 2.63918 2.06285 2.63925 2.06313 2.06392 2.65119 2.65301 3.40369 2.63124 2.06513 2.62998 2.06423 2.63635 2.06304 2.63852 2.06335 2.06419 3.12042 2.44674 2.81114 2.78562 2.64848 2.65102 2.63185 2.06343 2.63089 2.06564 2.63677 2.06329 2.63771 2.06320 2.06401 2.65465 2.65711 2.63045 2.06242 2.62420 2.06271 2.63583 2.06297 2.64132 2.06331 2.06437 2.10313 2.06866 2.10914 2.08568 2.10358 2.09388 2.08268 2.09736 2.10302 2.09493 2.08940 2.09885 2.09807 2.08802 2.09708 2.10165 2.09059 2.09095 2.10517 2.07678 2.10067 2.08431 2.10562 2.09325 2.08244 2.10488 2.09585 2.09535 2.08800 2.09983 2.09692 2.08776 2.09850 2.10212 2.09117 2.08989 1.96076 1.87830 1.96297 2.23850 2.12537 2.06346 2.09422 2.09128 2.09532 2.09380 2.09002 2.09527 2.09738 2.09250 2.09621 2.09418 2.09746 2.08825 2.09747 2.09474 2.09002 2.09842 2.09727 2.09301 2.09286 2.11039 2.08707 2.08557 2.09530 2.09951 2.08817 2.09762 2.08236 2.10313 2.09514 2.09005 2.09800 2.09379 2.09286 2.09654 2.09890 2.09213 2.09215 -0.02393 3.12737 -3.09408 0.05723 0.02093 -3.13712 3.08941 -0.06864 -0.81599 -2.98612 2.39730 0.22717 0.01405 -3.13081 -3.13720 0.00113 -0.00813 3.12922 -3.13321 0.00414 -0.00142 3.13939 -3.13973 0.00108 -0.00158 3.14080 -3.13890 0.00348 -0.01198 3.12743 3.09353 -0.05025 0.01157 -3.13667 -3.09344 0.04150 2.58348 -1.57722 -0.59411 1.52838 0.00494 3.14128 -3.13448 0.00186 -0.00414 3.13533 -3.13912 0.00036 0.00240 3.14011 -3.13390 0.00381 -0.00280 -3.14052 3.14092 0.00321 -2.96479 1.14961 0.20650 -2.91744 -2.17727 0.88409 0.94636 -2.27546 -2.80802 0.31460 0.35091 -2.80966 3.02778 -0.07951 -0.03365 -3.14093 -3.04796 0.11966 0.01328 -3.10229 0.02616 -3.11342 3.13341 -0.00618 0.01464 -3.12509 3.13024 -0.00949 0.00173 3.13376 3.14130 -0.00985 -0.02224 3.12891 3.11748 -0.01455 3.12189 0.00241 -0.00074 -3.12022 -3.13129 0.02363 -0.00840 -3.13666 0.00851 -3.13069 3.12814 -0.01107 0.00973 -3.13000 3.13783 -0.00190 -0.00724 3.13491 3.13196 -0.00908 -0.00192 3.13912 3.13781 -0.00434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000588 0.000145 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.543979e-10 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 1.4059 1.4045 1.7812 1.3904 1.0929 1.391 1.0916 1.3966 1.0916 1.3966 1.0918 1.0922 1.4029 1.4039 1.8012 1.3924 1.0928 1.3917 1.0923 1.3951 1.0917 1.3962 1.0919 1.0923 1.6513 1.2948 1.4876 1.4741 1.4015 1.4029 1.3927 1.0919 1.3922 1.0931 1.3953 1.0918 1.3958 1.0918 1.0922 1.4048 1.4061 1.392 1.0914 1.3887 1.0915 1.3948 1.0917 1.3977 1.0919 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 47 120.5004 118.5264 120.8443 119.5009 120.5262 119.9705 119.3291 120.17 120.4942 120.0308 119.7138 120.2551 120.2105 119.6348 120.1542 120.4155 119.782 119.8024 120.6175 118.9907 120.3593 119.4222 120.6432 119.9344 119.3149 120.6006 120.0834 120.0546 119.6334 120.3113 120.1447 119.6202 120.2349 120.4424 119.8154 119.7418 112.3433 107.6188 112.4708 128.2567 121.774 118.2285 119.9898 119.8215 120.0523 119.9662 119.7494 120.0501 120.1712 119.891 120.1041 119.9881 120.1757 119.6483 120.1759 120.0201 119.7494 120.2304 120.1649 119.9207 119.9121 120.9163 119.5807 119.4942 120.0516 120.2931 119.6433 120.1847 119.3101 120.5008 120.0424 119.7511 120.2064 119.9654 119.9119 120.1226 120.2581 119.8704 119.8715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1.3708 179.1858 -177.2773 3.2793 1.1992 -179.7443 177.01 -3.9334 -46.7492 -171.0893 137.3589 13.0187 0.8049 -179.3821 -179.7485 0.0645 -0.4658 179.2907 -179.5192 0.2373 -0.0814 179.8736 -179.8934 0.0616 -0.0904 179.9547 -179.8455 0.1995 -0.6868 179.1881 177.2451 -2.88 0.6635 -179.7176 -177.24 2.3789 148.0202 -90.3693 -34.0424 87.568 0.2832 179.982 -179.5926 0.1062 -0.2374 179.6412 -179.8583 0.0204 0.1377 179.9153 -179.5591 0.2185 -0.1607 -179.9384 179.9614 0.1836 -169.8693 65.8675 11.827 -167.1607 -124.7395 50.662 54.2307 -130.3677 -160.8944 18.0181 20.0992 -160.9883 173.4775 -4.5571 -1.928 -179.9626 -174.6339 6.856 0.7609 -177.7492 1.499 -178.3858 179.5312 -0.3536 0.8389 -179.0548 179.3508 -0.543 0.0991 179.5514 179.9833 -0.5644 -1.2747 179.273 178.6186 -0.8337 178.8716 0.1384 -0.0419 -178.775 -179.4098 1.354 -0.4817 -179.7179 0.4874 -179.3758 179.2288 -0.6344 0.5572 -179.3359 179.7842 -0.1089 -0.4147 179.6174 179.4479 -0.5201 -0.1095 179.8584 179.7834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 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 -0.0370962591 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.405880 0.000000 1.404530 2.440000 0.000000 2.415562 1.390414 2.803583 0.000000 2.175292 1.092928 3.432035 2.155460 0.000000 2.412746 2.799517 1.390955 2.424053 3.892440 0.000000 2.169182 3.428628 1.091600 3.895153 4.333675 2.160402 0.000000 2.781758 2.413994 2.416680 1.396593 3.404828 1.396633 3.409096 0.000000 3.405936 2.151630 3.895190 1.091612 2.477469 3.413661 4.986763 2.162954 0.000000 3.403187 3.891267 2.151393 3.413109 4.984189 1.091761 2.484748 2.162040 4.314849 0.000000 3.873929 3.401854 3.404073 2.158376 4.303684 2.158632 4.308668 1.092178 2.489095 2.487885 0.000000 2.975932 3.365113 4.163644 4.702860 3.007529 5.299990 4.434022 5.519863 5.316414 6.237095 6.570987 0.000000 4.198157 4.490886 5.416521 5.855869 3.919621 6.587942 5.619998 6.772686 6.365173 7.532811 7.822187 1.402947 0.000000 3.322154 3.476121 4.393317 4.601766 3.163056 5.324988 4.769135 5.411430 5.117758 6.242025 6.376515 1.403916 2.438342 0.000000 5.339542 5.453512 6.574549 6.745801 4.756674 7.675138 6.818031 7.748922 7.120345 8.634899 8.754897 2.413764 1.392394 2.802011 0.000000 4.494423 4.880060 5.665451 6.264438 4.340742 6.889412 5.787828 7.143354 6.806023 7.808802 8.207781 2.173799 1.092821 3.430872 2.156766 0.000000 4.685403 4.657816 5.765281 5.697426 4.158103 6.629029 6.139205 6.599329 6.037582 7.541860 7.499109 2.412704 2.799886 1.391725 2.422746 3.892684 0.000000 2.913442 3.076422 3.773459 3.994692 3.057589 4.550886 4.213409 4.643029 4.572089 5.417663 5.558590 2.173825 3.430018 1.092344 3.894354 4.336651 2.157357 0.000000 5.536230 5.521612 6.719135 6.676886 4.855403 7.691419 7.035873 7.672965 6.976034 8.637500 8.611966 2.780325 2.414704 2.416214 1.395098 3.404819 1.396246 3.406719 0.000000 6.290654 6.391876 7.537124 7.694946 5.636655 8.664020 7.746725 8.733124 8.028782 9.627676 9.741626 3.403605 2.152631 3.893712 1.091714 2.477519 3.412832 4.986054 2.162290 0.000000 5.283822 5.154431 6.248620 6.002655 4.723562 6.960564 6.660113 6.851303 6.257208 7.825145 7.655426 3.403110 3.891758 2.152023 3.412295 4.984552 1.091876 2.478935 2.162646 4.314769 0.000000 6.590961 6.499838 7.765247 7.591835 5.789296 8.694194 8.090288 8.617493 7.804553 9.636242 9.516653 3.872649 3.403119 3.403652 2.157512 4.304172 2.157756 4.305130 1.092324 2.489204 2.487957 0.000000 1.781219 2.746097 2.776832 4.043236 2.880805 4.062985 2.926736 4.561476 4.897403 4.927667 5.653537 1.801155 2.768006 2.787691 4.065849 2.903903 4.077940 2.935670 4.580528 4.920177 4.939101 5.672725 0.000000 2.771264 4.069440 3.039694 5.182578 4.432163 4.424968 2.568496 5.324757 6.163731 5.004714 6.379357 2.871294 3.680279 3.675620 4.898165 3.712402 4.893718 3.699197 5.399314 5.688623 5.681162 6.449339 1.651254 0.000000 4.033186 5.286556 4.285906 6.448404 5.532291 5.662159 3.679718 6.604650 7.409349 6.161714 7.654307 3.505488 3.901277 4.426907 5.032413 3.727063 5.446676 4.650148 5.700706 5.643908 6.290075 6.683201 2.655306 1.294759 0.000000 4.778861 5.838645 5.318517 7.119350 5.841714 6.701507 4.875303 7.488005 7.980822 7.310342 8.564636 3.627444 3.473425 4.807758 4.562265 2.943798 5.637851 5.317134 5.533323 4.920610 6.613150 6.458168 3.111885 2.432646 1.487595 0.000000 5.867181 6.835437 6.498961 8.166133 6.703566 7.888255 6.074181 8.625991 8.972364 8.519863 9.712651 4.081594 3.574977 5.132553 4.295741 3.100185 5.650077 5.803104 5.288540 4.436088 6.605868 6.053308 4.128372 3.525810 2.500159 1.401512 0.000000 4.784192 5.695843 5.410827 6.954326 5.631437 6.722997 5.105528 7.396679 7.751060 7.381340 8.452971 3.976613 3.704126 5.324686 4.908632 2.878151 6.214736 5.854688 6.040097 5.169298 7.252174 6.988409 3.221541 3.039644 2.504223 1.402857 2.428241 0.000000 6.757955 7.564037 7.537563 8.932754 7.267763 8.910093 7.213838 9.531245 9.646131 9.610530 10.621566 4.738520 3.851241 5.861423 4.359369 3.150285 6.196604 6.678290 5.543088 4.161506 7.199297 6.181425 4.980309 4.698455 3.775042 2.416814 1.392715 2.793603 0.000000 6.216789 7.229682 6.762731 8.529935 7.146682 8.140775 6.275116 8.929539 9.358529 8.720778 10.004407 4.341390 3.967655 5.149882 4.488509 3.762871 5.554481 5.767141 5.258355 4.687129 6.402507 5.944453 4.556642 3.756098 2.711608 2.165452 1.091920 3.418320 2.158829 0.000000 5.859981 6.573556 6.635562 7.860765 6.316334 7.910936 6.428754 8.452173 8.544045 8.628723 9.500540 4.668324 3.993179 6.048829 4.984291 2.956662 6.733832 6.740443 6.282863 4.954718 7.814228 7.117509 4.276527 4.353668 3.779475 2.419270 2.796759 1.392205 2.419199 3.888663 0.000000 4.284751 5.214229 4.781003 6.366155 5.283427 6.016830 4.496417 6.708802 7.189200 6.635001 7.728073 4.197003 4.204613 5.517648 5.524027 3.464499 6.571707 5.889399 6.573061 5.901235 7.576400 7.582460 3.014245 2.917479 2.720898 2.168208 3.419305 1.093089 3.886544 4.322105 2.157392 0.000000 6.755173 7.447465 7.597318 8.795261 7.092488 8.920760 7.366302 9.453705 9.450239 9.659644 10.525924 5.001081 4.050133 6.281930 4.709569 3.079580 6.714485 7.103741 6.037647 4.442223 7.779004 6.722091 5.042463 5.033391 4.273608 2.789718 2.416644 2.414740 1.395321 3.407072 1.395814 3.405646 0.000000 7.664728 8.428720 8.471531 9.808817 8.074975 9.845264 8.148693 10.445860 10.490289 10.552450 11.537920 5.405083 4.408557 6.391258 4.600594 3.840626 6.514404 7.264775 5.710179 4.218522 7.459395 6.178394 5.884889 5.595713 4.648623 3.405450 2.153186 3.885409 1.091844 2.481617 3.409433 4.978380 2.161159 0.000000 6.220211 6.803022 7.006110 8.021669 6.510868 8.191677 6.882635 8.643887 8.636051 8.918598 9.650188 5.310221 4.645012 6.710574 5.636431 3.572758 7.420520 7.380528 6.959895 5.556779 8.507523 7.786754 4.808951 5.078686 4.655263 3.408275 3.888401 2.153775 3.409585 4.980321 1.091801 2.480330 2.162147 4.312512 0.000000 7.666084 8.248241 8.570994 9.591377 7.799464 9.867545 8.392245 10.325397 10.174549 10.636631 11.386552 5.818551 4.723071 7.075062 5.187454 3.744004 7.380670 7.958896 6.551482 4.709055 8.441381 7.122113 5.983962 6.096508 5.365301 3.881936 3.405246 3.403739 2.158757 4.307364 2.159108 4.306127 1.092227 2.488966 2.490215 0.000000 5.086640 6.420949 5.020126 7.463737 6.786921 6.307444 4.186911 7.414592 8.477118 6.597795 8.403661 4.731293 5.166216 5.412844 6.142464 5.070102 6.349385 5.501716 6.669991 6.732652 7.063637 7.576049 3.967195 2.377983 1.474084 2.564767 3.134987 3.698610 4.489097 2.926326 4.894421 3.919407 5.216109 5.190591 5.803406 6.287402 0.000000 6.377129 7.704363 6.304948 8.771193 8.023049 7.579829 5.429580 8.716305 9.782187 7.812656 9.698343 5.861300 6.052847 6.638843 6.960221 5.787447 7.471770 6.828424 7.614085 7.380784 8.220418 8.454461 5.152205 3.638446 2.504830 2.972570 3.216706 4.021720 4.391389 2.982926 4.999485 4.372493 5.157575 4.978677 5.904875 6.149333 1.404778 0.000000 5.117591 6.459271 4.799597 7.337522 6.965116 5.939709 3.904807 7.114521 8.372767 6.088499 8.025949 5.115084 5.820821 5.466140 6.716437 5.949678 6.412918 5.309887 6.977657 7.440470 6.944200 7.858543 4.387985 2.806295 2.489246 3.822673 4.350086 4.937880 5.737953 3.947719 6.192337 5.026916 6.528660 6.365226 7.081722 7.604782 1.406083 2.428051 0.000000 7.450348 8.811634 7.204805 9.794651 9.206513 8.388596 6.242562 9.607102 10.833074 8.477257 10.533521 7.059554 7.314098 7.691665 8.139103 7.120121 8.477510 7.788129 8.681156 8.564413 9.126826 9.466333 6.373705 4.783175 3.777953 4.356145 4.452686 5.401045 5.569856 4.019358 6.339897 5.707051 6.418430 6.004496 7.229168 7.359497 2.422694 1.391972 2.794180 0.000000 6.693049 7.962165 6.764008 9.099361 8.181211 8.078442 5.961018 9.149723 10.075104 8.385787 10.160137 5.990842 5.962147 6.937846 6.875583 5.516542 7.731262 7.261399 7.701528 7.160029 8.572063 8.528952 5.310304 3.980334 2.731740 2.632518 2.766531 3.490600 3.709559 2.797194 4.262217 3.964389 4.360360 4.320909 5.139327 5.292003 2.170541 1.091387 3.420762 2.152087 0.000000 6.408150 7.748690 5.938029 8.538318 8.301237 6.949232 4.980530 8.187391 9.582693 6.929524 9.023916 6.450139 7.117991 6.702737 7.924984 7.247266 7.556219 6.496824 8.122382 8.608287 7.992351 8.931052 5.773190 4.185803 3.765881 4.970856 5.322195 6.110730 6.675148 4.770910 7.312795 6.221669 7.557651 7.186875 8.214639 8.605638 2.422591 2.796021 1.388668 2.421556 3.887307 0.000000 4.349733 5.644039 3.996439 6.447856 6.204416 5.079506 3.195065 6.208510 7.470692 5.265960 7.103367 4.588895 5.507628 4.753068 6.399363 5.790385 5.766394 4.437136 6.509629 7.239433 6.217930 7.414180 3.882080 2.491075 2.688585 4.130892 4.765882 5.162376 6.146482 4.417977 6.459906 5.154245 6.875739 6.808945 7.308939 7.958487 2.161295 3.414125 1.091537 3.885671 4.319471 2.158361 0.000000 7.464581 8.831946 7.049060 9.692760 9.329359 8.113423 6.054489 9.373798 10.745013 8.087261 10.232039 7.310529 7.776770 7.718328 8.566316 7.757307 8.513284 7.644689 8.906238 9.116356 9.023611 9.680119 6.634187 5.001664 4.267720 5.185233 5.364253 6.303272 6.603607 4.800483 7.375635 6.507957 7.510340 7.030102 8.278519 8.498496 2.793792 2.413949 2.412671 1.394822 3.400786 1.397725 3.406214 0.000000 8.437449 9.793521 8.209529 10.798078 10.157344 9.395073 7.241583 10.619584 11.833731 9.467356 11.546410 7.960593 8.090803 8.654337 8.878721 7.808112 9.391588 8.810143 9.493372 9.204360 10.066494 10.239912 7.295371 5.743069 4.656001 4.994333 4.946447 5.940749 5.880638 4.547082 6.721621 6.297057 6.702807 6.215454 7.572243 7.551652 3.411201 2.153481 3.885824 1.091678 2.473519 3.411672 4.977320 2.160897 0.000000 6.747121 8.038791 6.149715 8.698140 8.659663 7.003106 5.223689 8.238895 9.729054 6.875343 8.991690 6.978470 7.771566 7.036894 8.523501 8.013179 7.863458 6.689535 8.563168 9.273366 8.165247 9.339041 6.345332 4.844441 4.640309 5.930011 6.291463 7.062547 7.658841 5.692028 8.298609 7.116779 8.560487 8.145932 9.192146 9.615221 3.412267 3.887855 2.152378 3.410821 4.979149 1.091854 2.487159 2.162763 4.313217 0.000000 8.464095 9.830199 7.969887 10.637503 10.358838 8.959321 6.956357 10.246316 11.694196 8.844090 11.057944 8.356243 8.827534 8.697447 9.568255 8.825636 9.448859 8.584581 9.857348 10.104806 9.898560 10.588824 7.701579 6.069146 5.360130 6.250697 6.357807 7.359695 7.550830 5.739514 8.399385 7.560394 8.488902 7.902139 9.295738 9.447006 3.886210 3.402860 3.401373 2.157930 4.300112 2.160552 4.307867 1.092420 2.488149 2.489766 0.000000 0.2091100 0.1481978 0.1117519 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= 506 505 506 506 506 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1359.46597264570 -1359.46597265 1 0.7588 1.346966432484e+03 -7.949755063167e+03 2.839870708533e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104331292 LenY= 104071702 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7588 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= 104857600 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= 16 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 143 vectors produced by pass 0 Test12= 7.38D-14 1.00D-09 XBig12= 3.83D+02 5.45D+00. AX will form 16 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.38D-14 1.00D-09 XBig12= 3.30D+01 1.48D+00. 141 vectors produced by pass 2 Test12= 7.38D-14 1.00D-09 XBig12= 1.16D+00 2.24D-01. 141 vectors produced by pass 3 Test12= 7.38D-14 1.00D-09 XBig12= 2.24D-02 1.64D-02. 141 vectors produced by pass 4 Test12= 7.38D-14 1.00D-09 XBig12= 2.67D-04 1.67D-03. 141 vectors produced by pass 5 Test12= 7.38D-14 1.00D-09 XBig12= 3.00D-06 1.26D-04. 141 vectors produced by pass 6 Test12= 7.38D-14 1.00D-09 XBig12= 2.94D-08 1.25D-05. 95 vectors produced by pass 7 Test12= 7.38D-14 1.00D-09 XBig12= 2.70D-10 1.20D-06. 26 vectors produced by pass 8 Test12= 7.38D-14 1.00D-09 XBig12= 2.54D-12 9.49D-08. 9 vectors produced by pass 9 Test12= 7.38D-14 1.00D-09 XBig12= 2.61D-14 8.31D-09. 5 vectors produced by pass 10 Test12= 7.38D-14 1.00D-09 XBig12= 8.37D-16 2.43D-09. 5 vectors produced by pass 11 Test12= 7.38D-14 1.00D-09 XBig12= 6.66D-16 1.46D-09. 3 vectors produced by pass 12 Test12= 7.38D-14 1.00D-09 XBig12= 4.92D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 1132 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 430.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 514.501 23.490 469.319 3.086 -15.705 308.841 362.499 22.429 365.914 -0.844 -16.956 272.103 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 0.01897 0.01155 0.01208 -0.01103 -0.00099 -0.00973 -0.00112 0.01509 0.00056 0.00070 -0.00123 0.02802 0.00597 0.01829 -0.00310 -0.00024 0.00265 -0.00021 0.00325 0.00007 0.00059 -0.00027 0.42895 0.03546 0.00095 0.00879 0.00335 0.00308 0.00171 0.00001 0.00009 0.00141 -0.00022 0.00012 -0.00007 0.00001 0.01200 0.00154 0.00308 -0.00100 -0.00016 -0.00102 -0.00006 0.00201 0.00013 0.00006 -0.00012 21.32982 12.98649 13.57914 -12.39850 -4.43006 -10.93372 -5.00256 16.96042 2.52187 3.13781 -5.51474 31.50319 6.71613 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-0.0037 -0.0042 2.0E-4 0.004 -2.224 0.106 2.118 -0.793 0.038 0.756 -0.742 0.035 0.707 7 H 1 -0.5052 0.8572 0.1 0.8627 0.4989 0.0824 -0.0208 -0.1279 0.9916 -0.0469 -0.0403 0.0872 -6.297 -5.408 11.705 -2.247 -1.93 4.177 -2.1 -1.804 3.904 8 C 13 0.0923 -0.2087 0.9736 0.6951 -0.6866 -0.2131 0.7129 0.6965 0.0817 -0.0019 -8.0E-4 0.0027 -1.005 -0.448 1.453 -0.359 -0.16 0.518 -0.335 -0.149 0.485 9 H 1 -0.1051 0.0778 0.9914 -0.2305 0.9679 -0.1004 0.9674 0.2391 0.0838 -0.002 -4.0E-4 0.0023 -1.045 -0.203 1.248 -0.373 -0.073 0.445 -0.348 -0.068 0.416 10 H 1 -0.5059 0.8577 0.0915 -0.0605 -0.1411 0.9881 0.8605 0.4944 0.1233 -0.0065 -8.0E-4 0.0073 -3.47 -0.451 3.921 -1.238 -0.161 1.399 -1.157 -0.15 1.308 11 H 1 0.8325 -0.5344 0.1462 0.549 0.76 -0.3478 0.0747 0.3698 0.9261 -0.0381 -0.0235 0.0616 -5.112 -3.156 8.268 -1.824 -1.126 2.95 -1.705 -1.053 2.758 12 C 13 -0.5409 -0.4134 0.7325 -0.2284 0.9104 0.3451 0.8094 -0.0194 0.5869 -0.0129 -0.0031 0.016 -1.737 -0.414 2.152 -0.62 -0.148 0.768 -0.58 -0.138 0.718 13 C 13 0.4086 0.9052 0.117 0.3854 -0.2874 0.8768 0.8273 -0.3131 -0.4663 -0.0192 -0.0149 0.0341 -2.577 -2.003 4.58 -0.919 -0.715 1.634 -0.86 -0.668 1.528 14 C 13 0.8182 -0.4481 0.3602 -0.5439 -0.4004 0.7374 0.1863 0.7993 0.5714 -0.0106 0.0034 0.0071 -1.421 0.462 0.959 -0.507 0.165 0.342 -0.474 0.154 0.32 15 C 13 0.5842 -0.4558 0.6716 -0.6806 0.1758 0.7113 0.4422 0.8726 0.2075 -0.0053 -0.0032 0.0085 -2.819 -1.698 4.516 -1.006 -0.606 1.612 -0.94 -0.566 1.507 16 H 1 0.7977 -0.3663 0.4791 0.5803 0.6826 -0.4442 -0.1643 0.6324 0.757 -0.0131 -0.0 0.0131 -1.753 -0.002 1.755 -0.626 -0.001 0.626 -0.585 -0.001 0.585 17 C 13 -0.6529 0.6884 -0.3159 0.4522 0.6888 0.5666 -0.6077 -0.2271 0.761 -0.004 -0.0014 0.0054 -2.134 -0.744 2.878 -0.762 -0.265 1.027 -0.712 -0.248 0.96 18 H 1 0.5947 0.5685 -0.5685 0.0409 0.6848 0.7276 0.8029 -0.4559 0.3841 -0.011 -0.0066 0.0176 -1.473 -0.883 2.356 -0.526 -0.315 0.841 -0.491 -0.295 0.786 19 C 13 0.8037 -0.4359 0.4051 -0.5793 -0.4175 0.7 0.136 0.7973 0.5881 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1.492 -0.941 -0.454 1.395 26 C 13 -0.4851 0.6903 0.5368 0.0839 -0.5743 0.8143 0.8704 0.4401 0.2207 -0.0104 -0.0038 0.0142 -1.39 -0.511 1.901 -0.496 -0.182 0.678 -0.464 -0.171 0.634 27 C 13 0.0375 0.7212 0.6917 0.1863 -0.6851 0.7042 0.9818 0.1025 -0.1601 -0.0107 -0.0073 0.018 -1.442 -0.977 2.419 -0.515 -0.349 0.863 -0.481 -0.326 0.807 28 C 13 0.4197 -0.5797 0.6984 0.0915 0.7926 0.6029 0.9031 0.1891 -0.3857 -0.0046 -0.0035 0.0081 -0.62 -0.463 1.084 -0.221 -0.165 0.387 -0.207 -0.155 0.361 29 C 13 -0.5366 0.2867 0.7936 -0.0741 0.9209 -0.3827 0.8406 0.2642 0.4729 -0.0019 -0.0014 0.0033 -1.009 -0.76 1.77 -0.36 -0.271 0.632 -0.337 -0.254 0.59 30 H 1 0.5637 0.0519 0.8243 0.3639 0.8803 -0.3043 0.7415 -0.4716 -0.4773 -0.0034 0.0012 0.0022 -0.463 0.167 0.296 -0.165 0.06 0.105 -0.154 0.056 0.099 31 C 13 -0.3849 0.8607 -0.3331 0.6212 0.5085 0.5962 -0.6826 -0.0225 0.7304 -0.0052 -0.0033 0.0085 -2.798 -1.737 4.535 -0.998 -0.62 1.618 -0.933 -0.579 1.513 32 H 1 0.6746 -0.368 0.6399 -0.3015 0.6539 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