Gaussian 16 GINC-GALILEO SGERVASONI NEW-compoundopt 6-31G** ES64L-G16RevA.03 19-May-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 36 36 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 294.2217999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;6;7;8;2;3;4;5;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.33,-1.005,1.264;1.316,1.304,-.91;.187,-.16,2.334;-.659,-2.397,1.543;.089,-3.002,-1.066;.743,-.971,-.092;2.386,2.188,-.845;-5.158,1.727,-.877;1.647,.194,-.234;-1.748,-.203,.636;2.891,.278,.289;3.315,1.553,-.124;.813,-2.009,-1.096;-2.751,-.946,.013;-1.877,1.181,.755;3.633,-.709,1.092;-3.883,-.306,-.49;-3.009,1.821,.252;-4.012,1.078,-.37;4.603,2.213,.145;1.805,-1.828,-2.217;-2.668,-2.024,-.095;-1.105,1.782,1.228;4.693,-.721,.817;3.559,-.464,2.156;3.247,-1.723,.95;-4.657,-.895,-.974;-3.098,2.9,.349;5.41,1.712,-.398;4.595,3.265,-.16;4.839,2.181,1.214;2.825,-1.828,-1.828;1.711,-2.664,-2.918;1.6,-.904,-2.764;-5.885,1.189,-1.331;-5.251,2.73,-.793; g16 /usr/local/g16/l1.exe "/home/sgervasoni/temp/sulfisoxazole_acetyl_0/geom/Gau-19500.inp" -scrdir="/home/sgervasoni/temp/sulfisoxazole_acetyl_0/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 5 6 6 7 8 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 18 18 20 20 20 21 21 21 3 4 6 10 7 9 13 9 13 12 19 35 36 11 14 15 12 16 20 21 17 22 18 23 24 25 26 19 27 19 28 29 30 31 32 33 34 1.4582 1.4573 1.7295 1.7459 1.3895 1.3411 1.2293 1.4814 1.4458 1.3365 1.4112 1.012 1.0108 1.3521 1.3951 1.3951 1.4057 1.4729 1.472 1.5078 1.3943 1.0866 1.3943 1.0867 1.0952 1.0943 1.0942 1.3952 1.0864 1.3946 1.087 1.0941 1.0954 1.0952 1.0917 1.095 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 7 1 1 9 2 19 19 35 2 2 6 1 1 14 9 9 12 7 7 11 5 5 6 10 10 17 10 10 18 11 11 11 24 24 25 14 14 19 15 15 19 8 8 17 12 12 12 29 29 30 13 13 13 32 32 33 1 1 1 1 1 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 6 10 6 10 10 9 9 13 13 12 35 36 36 6 11 11 14 15 15 12 16 16 11 20 20 6 21 21 17 22 22 18 23 23 24 25 26 25 26 26 19 27 27 19 28 28 17 18 18 29 30 31 30 31 31 32 33 34 33 34 34 119.5438 110.1187 106.6013 107.9955 108.9216 102.2884 108.236 117.9824 124.0817 117.9359 104.9663 120.0044 120.079 119.9152 123.27 111.7545 124.9755 119.9937 120.0079 119.9983 102.7221 129.2522 128.0257 112.3211 119.5887 128.0902 122.3088 120.1721 117.513 120.0235 121.1889 118.787 119.9782 121.3386 118.6812 110.9793 110.241 111.8701 108.1825 107.3791 108.046 119.959 119.3595 120.6814 120.017 119.3353 120.6477 120.0255 119.9505 120.024 110.4487 111.9216 110.7205 107.877 108.1857 107.543 110.475 109.1361 110.4938 107.9578 110.703 107.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 4 4 6 6 9 7 7 1 1 13 13 1 1 9 9 2 2 35 35 36 36 2 2 6 6 1 1 15 15 1 1 14 14 9 9 16 16 9 9 9 12 12 12 7 7 7 11 11 11 5 5 5 6 6 6 10 10 22 22 10 10 23 23 14 14 27 27 15 15 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 7 9 9 9 9 9 9 13 13 13 13 12 12 19 19 19 19 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 13 9 13 9 13 14 15 14 15 14 15 12 6 11 2 11 2 11 5 21 5 21 11 20 17 18 17 18 12 16 12 16 17 22 17 22 18 23 18 23 7 20 7 20 24 25 26 24 25 26 29 30 31 29 30 31 32 33 34 32 33 34 19 27 19 27 19 28 19 28 8 18 8 18 8 17 8 17 -23.0275 156.966 -155.1821 24.8114 90.002 -90.0045 -154.3878 25.7278 -24.1373 155.9782 89.9995 -89.8849 0.0133 -179.9488 0.0 -90.0736 89.9844 89.9324 -90.0095 0.9263 -179.977 -179.0802 0.0165 -0.0219 179.9729 -0.2357 179.8138 -179.8142 0.2353 -0.0126 -179.9733 179.9352 -0.0255 -179.9319 -0.2208 -0.0474 179.6637 179.9318 0.4517 0.0474 -179.4328 0.0217 -179.9726 179.9831 -0.0112 141.5413 -98.6181 21.6325 -38.4101 81.4305 -158.3189 -110.8516 9.3609 129.3356 69.1423 -170.6452 -50.6705 -116.85 1.6996 120.3016 64.0331 -177.4174 -58.8154 0.0056 179.9401 -179.7124 0.2221 -0.0056 -179.9043 179.4883 -0.4104 -179.9144 0.0361 0.1521 -179.8975 179.9144 -0.0362 -0.1883 179.8612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 36 1.00e+00 60 F Berny optimization. local minimum Step number 55 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00107 0.00141 0.00241 0.00413 0.00591 0.00603 0.00799 0.01228 0.01456 0.01709 0.01737 0.01790 0.01940 0.02079 0.02116 0.02152 0.02154 0.02158 0.02175 0.02295 0.02440 0.03548 0.03972 0.04582 0.07019 0.07217 0.07268 0.07427 0.07519 0.07523 0.10094 0.10937 0.12149 0.12527 0.14644 0.15421 0.15663 0.15739 0.15850 0.15958 0.15980 0.16006 0.16016 0.16035 0.16054 0.16102 0.16139 0.16189 0.17885 0.18653 0.20165 0.21136 0.21749 0.22640 0.23169 0.23705 0.23880 0.24460 0.24908 0.25022 0.25722 0.26119 0.27766 0.29377 0.30993 0.32109 0.33966 0.34196 0.34204 0.34224 0.34261 0.34311 0.34351 0.34388 0.34557 0.34715 0.34792 0.35186 0.35204 0.35290 0.35522 0.35844 0.36493 0.39203 0.41121 0.41977 0.42508 0.43838 0.44724 0.45738 0.45893 0.46471 0.46643 0.47270 0.48670 0.53230 0.57014 0.67233 0.90552 0.91736 0.92115 -2.34153730e-11 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 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 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 2.77215 2.76677 3.37247 3.32671 2.64088 2.57177 2.30143 2.63798 2.66431 2.48986 2.58554 1.90734 1.90727 2.57479 2.64905 2.65219 2.70938 2.82236 2.82484 2.85591 2.61557 2.04573 2.61502 2.04871 2.06899 2.06967 2.06418 2.67381 2.05162 2.67478 2.05158 2.06868 2.06285 2.06866 2.06656 2.05867 2.06619 2.09384 1.78462 1.90678 1.86805 1.92855 1.86362 1.88723 2.04834 2.07959 2.15017 1.85359 2.06631 2.06683 2.00229 2.04085 1.93372 2.30861 2.09920 2.07832 2.10556 1.79769 2.24902 2.23646 1.95253 2.10266 2.22799 2.10254 2.15810 2.02255 2.08721 2.09350 2.10247 2.08843 2.09957 2.09515 1.93938 1.93767 1.93484 1.87386 1.88953 1.88631 2.10790 2.09070 2.08458 2.10604 2.09109 2.08603 2.10584 2.10543 2.07118 1.93256 1.92648 1.93162 1.89808 1.87570 1.89816 1.93491 1.88508 1.93460 1.91458 1.88078 1.91403 -0.04037 -3.07726 -2.25606 0.99023 1.96151 -1.07539 -2.66317 0.46363 -0.32337 2.80342 1.70225 -1.45414 -0.00599 -3.13716 0.00608 -1.63211 1.50739 1.40020 -1.74348 -0.01748 3.12558 -3.04793 0.09513 0.00384 -3.13897 -0.31323 2.87019 -2.86863 0.31478 -0.00360 3.13283 3.13998 -0.00677 3.11625 -0.02657 -0.01031 3.13005 -3.12169 0.01112 0.00505 3.13787 -0.00028 -3.14054 -3.13676 0.00617 2.16599 -2.03298 0.06390 -0.98199 1.10222 -3.08409 -2.10431 -0.00153 2.10074 1.03585 3.13863 -1.04229 -2.10456 -0.00652 2.09067 1.03550 3.13355 -1.05245 0.00873 -3.13223 -3.13164 0.01059 0.00182 3.13533 -3.13102 0.00249 -3.10256 -0.00198 0.03840 3.13898 3.09723 -0.00336 -0.03630 -3.13689 -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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2.30143 2.63798 2.66431 2.48987 2.58554 1.90734 1.90727 2.57479 2.64905 2.65219 2.70938 2.82236 2.82484 2.85592 2.61557 2.04573 2.61502 2.04871 2.06899 2.06967 2.06418 2.67381 2.05162 2.67478 2.05158 2.06868 2.06285 2.06866 2.06656 2.05867 2.06619 2.09384 1.78462 1.90678 1.86805 1.92855 1.86362 1.88723 2.04834 2.07959 2.15017 1.85359 2.06631 2.06684 2.00229 2.04085 1.93372 2.30861 2.09920 2.07833 2.10556 1.79769 2.24902 2.23646 1.95253 2.10266 2.22799 2.10254 2.15810 2.02254 2.08721 2.09350 2.10247 2.08843 2.09957 2.09515 1.93938 1.93767 1.93484 1.87386 1.88953 1.88631 2.10790 2.09070 2.08458 2.10604 2.09109 2.08603 2.10584 2.10543 2.07118 1.93255 1.92648 1.93162 1.89808 1.87570 1.89816 1.93490 1.88508 1.93460 1.91458 1.88078 1.91404 -0.04037 -3.07727 -2.25607 0.99022 1.96150 -1.07539 -2.66317 0.46363 -0.32337 2.80343 1.70226 -1.45413 -0.00598 -3.13716 0.00609 -1.63212 1.50738 1.40018 -1.74350 -0.01748 3.12559 -3.04793 0.09514 0.00384 -3.13897 -0.31322 2.87019 -2.86863 0.31478 -0.00360 3.13283 3.13998 -0.00678 3.11625 -0.02657 -0.01032 3.13005 -3.12169 0.01112 0.00505 3.13787 -0.00027 -3.14053 -3.13675 0.00617 2.16599 -2.03298 0.06390 -0.98200 1.10221 -3.08409 -2.10430 -0.00152 2.10075 1.03586 3.13864 -1.04228 -2.10454 -0.00650 2.09069 1.03552 3.13356 -1.05243 0.00873 -3.13223 -3.13164 0.01059 0.00182 3.13533 -3.13102 0.00249 -3.10256 -0.00198 0.03840 3.13898 3.09723 -0.00336 -0.03630 -3.13689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000053 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.994387e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 5 6 6 7 8 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 18 18 20 20 20 21 21 21 3 4 6 10 7 9 13 9 13 12 19 35 36 11 14 15 12 16 20 21 17 22 18 23 24 25 26 19 27 19 28 29 30 31 32 33 34 1.467 1.4641 1.7846 1.7604 1.3975 1.3609 1.2179 1.396 1.4099 1.3176 1.3682 1.0093 1.0093 1.3625 1.4018 1.4035 1.4337 1.4935 1.4948 1.5113 1.3841 1.0826 1.3838 1.0841 1.0949 1.0952 1.0923 1.4149 1.0857 1.4154 1.0857 1.0947 1.0916 1.0947 1.0936 1.0894 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 7 1 1 9 2 19 19 35 2 2 6 1 1 14 9 9 12 7 7 11 5 5 6 10 10 17 10 10 18 11 11 11 24 24 25 14 14 19 15 15 19 8 8 17 12 12 12 29 29 30 13 13 13 32 32 33 1 1 1 1 1 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 6 10 6 10 10 9 9 13 13 12 35 36 36 6 11 11 14 15 15 12 16 16 11 20 20 6 21 21 17 22 22 18 23 23 24 25 26 25 26 26 19 27 27 19 28 28 17 18 18 29 30 31 30 31 31 32 33 34 33 34 34 119.968 102.2511 109.2505 107.0316 110.4977 106.7777 108.1301 117.3611 119.1519 123.1957 106.2029 118.3906 118.4209 114.723 116.9322 110.794 132.2737 120.2755 119.0792 120.6398 103.0002 128.8595 128.1396 111.8717 120.4738 127.6545 120.4664 123.6502 115.8833 119.5884 119.9487 120.4628 119.6585 120.2964 120.0432 111.1183 111.02 110.8582 107.3641 108.2621 108.0774 120.7738 119.7883 119.4379 120.6672 119.8105 119.5206 120.6556 120.6325 118.6697 110.7273 110.3794 110.6738 108.7518 107.4695 108.7565 110.8619 108.007 110.8443 109.6974 107.7607 109.6661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 10 10 3 3 4 4 6 6 9 7 7 1 1 13 13 1 1 9 9 2 2 35 35 36 36 2 2 6 6 1 1 15 15 1 1 14 14 9 9 16 16 9 9 9 12 12 12 7 7 7 11 11 11 5 5 5 6 6 6 10 10 22 22 10 10 23 23 14 14 27 27 15 15 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 7 9 9 9 9 9 9 13 13 13 13 12 12 19 19 19 19 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 13 9 13 9 13 14 15 14 15 14 15 12 6 11 2 11 2 11 5 21 5 21 11 20 17 18 17 18 12 16 12 16 17 22 17 22 18 23 18 23 7 20 7 20 24 25 26 24 25 26 29 30 31 29 30 31 32 33 34 32 33 34 19 27 19 27 19 28 19 28 8 18 8 18 8 17 8 -2.3128 -176.3141 -129.2629 56.7357 112.3861 -61.6153 -152.5884 26.5638 -18.5279 160.6244 97.5319 -83.3158 -0.3429 -179.746 0.3486 -93.5132 86.3672 80.2253 -99.8943 -1.0018 179.0828 -174.6337 5.4508 0.2202 -179.8499 -17.9465 164.4497 -164.3605 18.0357 -0.2063 179.4979 179.9077 -0.3881 178.5479 -1.5222 -0.591 179.3389 -178.8599 0.6374 0.2892 179.7865 -0.0159 -179.9396 -179.723 0.3533 124.1023 -116.4812 3.6613 -56.2642 63.1523 -176.7052 -120.5679 -0.0876 120.3635 59.3499 179.8302 -59.7186 -120.5825 -0.3735 119.7866 59.33 179.539 -60.3009 0.5 -179.4637 -179.4295 0.6068 0.1042 179.6412 -179.3944 0.1426 -177.7636 -0.1135 2.2002 179.8503 177.4584 -0.1922 -2.08 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2217999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;6;7;8;2;3;4;5;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.33,-1.005,1.264;1.316,1.304,-.91;.187,-.16,2.334;-.659,-2.397,1.543;.089,-3.002,-1.066;.743,-.971,-.092;2.386,2.188,-.845;-5.158,1.727,-.877;1.647,.194,-.234;-1.748,-.203,.636;2.891,.278,.289;3.315,1.553,-.124;.813,-2.009,-1.096;-2.751,-.946,.013;-1.877,1.181,.755;3.633,-.709,1.092;-3.883,-.306,-.49;-3.009,1.821,.252;-4.012,1.078,-.37;4.603,2.213,.145;1.805,-1.828,-2.217;-2.668,-2.024,-.095;-1.105,1.782,1.228;4.693,-.721,.817;3.559,-.464,2.156;3.247,-1.723,.95;-4.657,-.895,-.974;-3.098,2.9,.349;5.41,1.712,-.398;4.595,3.265,-.16;4.839,2.181,1.214;2.825,-1.828,-1.828;1.711,-2.664,-2.918;1.6,-.904,-2.764;-5.885,1.189,-1.331;-5.251,2.73,-.793; 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;6;7;8;2;3;4;5;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2931,-.6475,1.2038;1.692,1.4099,-.8136;.2864,.3961,2.0565;-.4078,-2.0193,1.7024;-.419,-2.246,-1.2618;.8418,-.685,-.173;2.8527,2.1787,-.6922;-5.5294,1.2784,-.7983;1.8941,.2322,-.1622;-1.839,-.0896,.573;3.1382,.1932,.3919;3.6971,1.4599,.0193;.5688,-1.5337,-1.2652;-2.8389,-1.0121,.2352;-2.0603,1.2891,.4311;3.7716,-.8933,1.1975;-4.0599,-.5565,-.231;-3.2797,1.7418,-.0413;-4.3066,.8287,-.3806;5.0561,1.99,.3459;1.5666,-1.491,-2.3994;-2.6524,-2.0735,.339;-1.2843,1.9978,.6972;4.7193,-1.2132,.7522;3.9875,-.5526,2.2157;3.1136,-1.7627,1.2633;-4.8397,-1.2679,-.4853;-3.4556,2.8079,-.1465;5.8348,1.3302,-.0499;5.1887,2.9855,-.082;5.1968,2.0512,1.4298;2.5657,-1.7659,-2.0497;1.2384,-2.195,-3.1634;1.6274,-.4864,-2.8266;-6.1505,.6263,-1.254;-5.6056,2.2311,-1.1227; Gaussian 16 GINC-GALILEO SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2217999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;6;7;8;2;3;4;5;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2931,-.6475,1.2038;1.692,1.4099,-.8136;.2864,.3961,2.0565;-.4078,-2.0193,1.7024;-.419,-2.246,-1.2618;.8418,-.685,-.173;2.8527,2.1787,-.6922;-5.5294,1.2784,-.7983;1.8941,.2322,-.1622;-1.839,-.0896,.573;3.1382,.1932,.3919;3.6971,1.4599,.0193;.5688,-1.5337,-1.2652;-2.8389,-1.0121,.2352;-2.0603,1.2891,.4311;3.7716,-.8933,1.1975;-4.0599,-.5565,-.231;-3.2797,1.7418,-.0413;-4.3066,.8287,-.3806;5.0561,1.99,.3459;1.5666,-1.491,-2.3994;-2.6524,-2.0735,.339;-1.2843,1.9978,.6972;4.7193,-1.2132,.7522;3.9875,-.5526,2.2157;3.1136,-1.7627,1.2633;-4.8397,-1.2679,-.4853;-3.4556,2.8079,-.1465;5.8348,1.3302,-.0499;5.1887,2.9855,-.082;5.1968,2.0512,1.4298;2.5657,-1.7659,-2.0497;1.2384,-2.195,-3.1634;1.6274,-.4864,-2.8266;-6.1505,.6263,-1.254;-5.6056,2.2311,-1.1227; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 5 6 6 7 8 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 18 18 20 20 20 21 21 21 3 4 6 10 7 9 13 9 13 12 19 35 36 11 14 15 12 16 20 21 17 22 18 23 24 25 26 19 27 19 28 29 30 31 32 33 34 1.467 1.4641 1.7846 1.7604 1.3975 1.3609 1.2179 1.396 1.4099 1.3176 1.3682 1.0093 1.0093 1.3625 1.4018 1.4035 1.4337 1.4935 1.4948 1.5113 1.3841 1.0826 1.3838 1.0841 1.0949 1.0952 1.0923 1.4149 1.0857 1.4154 1.0857 1.0947 1.0916 1.0947 1.0936 1.0894 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 6 7 1 1 9 2 19 19 35 2 2 6 1 1 14 9 9 12 7 7 11 5 5 6 10 10 17 10 10 18 11 11 11 24 24 25 14 14 19 15 15 19 8 8 17 12 12 12 29 29 30 13 13 13 32 32 33 1 1 1 1 1 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 6 10 6 10 10 9 9 13 13 12 35 36 36 6 11 11 14 15 15 12 16 16 11 20 20 6 21 21 17 22 22 18 23 23 24 25 26 25 26 26 19 27 27 19 28 28 17 18 18 29 30 31 30 31 31 32 33 34 33 34 34 119.968 102.2511 109.2505 107.0316 110.4977 106.7777 108.1301 117.3611 119.1519 123.1957 106.2029 118.3906 118.4209 114.723 116.9322 110.794 132.2737 120.2755 119.0792 120.6398 103.0002 128.8595 128.1396 111.8717 120.4738 127.6545 120.4664 123.6502 115.8833 119.5884 119.9487 120.4628 119.6585 120.2964 120.0432 111.1183 111.02 110.8582 107.3641 108.2621 108.0774 120.7738 119.7883 119.4379 120.6672 119.8105 119.5206 120.6556 120.6325 118.6697 110.7273 110.3794 110.6738 108.7518 107.4695 108.7565 110.8619 108.007 110.8443 109.6974 107.7607 109.6661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 10 10 3 3 4 4 6 6 9 7 7 1 1 13 13 1 1 9 9 2 2 35 35 36 36 2 2 6 6 1 1 15 15 1 1 14 14 9 9 16 16 9 9 9 12 12 12 7 7 7 11 11 11 5 5 5 6 6 6 10 10 22 22 10 10 23 23 14 14 27 27 15 15 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 7 9 9 9 9 9 9 13 13 13 13 12 12 19 19 19 19 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 13 9 13 9 13 14 15 14 15 14 15 12 6 11 2 11 2 11 5 21 5 21 11 20 17 18 17 18 12 16 12 16 17 22 17 22 18 23 18 23 7 20 7 20 24 25 26 24 25 26 29 30 31 29 30 31 32 33 34 32 33 34 19 27 19 27 19 28 19 28 8 18 8 18 8 17 8 17 -2.3128 -176.3141 -129.2629 56.7357 112.3861 -61.6153 -152.5884 26.5638 -18.5279 160.6244 97.5319 -83.3158 -0.3429 -179.746 0.3486 -93.5132 86.3672 80.2253 -99.8943 -1.0018 179.0828 -174.6337 5.4508 0.2202 -179.8499 -17.9465 164.4497 -164.3605 18.0357 -0.2063 179.4979 179.9077 -0.3881 178.5479 -1.5222 -0.591 179.3389 -178.8599 0.6374 0.2892 179.7865 -0.0159 -179.9396 -179.723 0.3533 124.1023 -116.4812 3.6613 -56.2642 63.1523 -176.7052 -120.5679 -0.0876 120.3635 59.3499 179.8302 -59.7186 -120.5825 -0.3735 119.7866 59.33 179.539 -60.3009 0.5 -179.4637 -179.4295 0.6068 0.1042 179.6412 -179.3944 0.1426 -177.7636 -0.1135 2.2002 179.8503 177.4584 -0.1922 -2.08 -179.7306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00088 0.00114 0.00146 0.00231 0.00411 0.00512 0.00595 0.00762 0.00924 0.01060 0.01096 0.01437 0.01658 0.01750 0.01820 0.01914 0.01939 0.02061 0.02134 0.02773 0.02919 0.02962 0.03986 0.04114 0.04942 0.05541 0.05613 0.05683 0.05713 0.05756 0.05782 0.10199 0.10529 0.11291 0.11476 0.11842 0.12148 0.12170 0.12331 0.12400 0.12460 0.12603 0.12702 0.12796 0.13571 0.13898 0.13917 0.14774 0.14981 0.15750 0.16088 0.16669 0.16843 0.17758 0.18187 0.18358 0.18987 0.19265 0.19768 0.21096 0.21377 0.21565 0.24097 0.24199 0.26559 0.27246 0.28583 0.29412 0.30728 0.32084 0.32526 0.33587 0.33776 0.34123 0.34303 0.34333 0.34654 0.34891 0.35088 0.35445 0.36020 0.36054 0.36660 0.36727 0.37317 0.37477 0.38412 0.38964 0.40839 0.42506 0.43938 0.45452 0.46565 0.47508 0.47893 0.50288 0.50822 0.52237 0.56439 0.59256 0.59832 0.85066 Angle between quadratic step and forces= 77.92 degrees. 1 2 0.00001752 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.77215 2.76677 3.37247 3.32671 2.64088 2.57177 2.30143 2.63798 2.66431 2.48986 2.58554 1.90734 1.90727 2.57479 2.64905 2.65219 2.70938 2.82236 2.82484 2.85591 2.61557 2.04573 2.61502 2.04871 2.06899 2.06967 2.06418 2.67381 2.05162 2.67478 2.05158 2.06868 2.06285 2.06866 2.06656 2.05867 2.06619 2.09384 1.78462 1.90678 1.86805 1.92855 1.86362 1.88723 2.04834 2.07959 2.15017 1.85359 2.06631 2.06683 2.00229 2.04085 1.93372 2.30861 2.09920 2.07832 2.10556 1.79769 2.24902 2.23646 1.95253 2.10266 2.22799 2.10254 2.15810 2.02255 2.08721 2.09350 2.10247 2.08843 2.09957 2.09515 1.93938 1.93767 1.93484 1.87386 1.88953 1.88631 2.10790 2.09070 2.08458 2.10604 2.09109 2.08603 2.10584 2.10543 2.07118 1.93256 1.92648 1.93162 1.89808 1.87570 1.89816 1.93491 1.88508 1.93460 1.91458 1.88078 1.91403 -0.04037 -3.07726 -2.25606 0.99023 1.96151 -1.07539 -2.66317 0.46363 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1.009286 7.820755 4.737975 9.105077 9.404248 7.233038 4.474058 3.983851 10.152759 3.309867 2.611334 2.050640 10.765094 8.180787 5.420983 4.694750 11.044605 10.531950 9.882775 3.638090 2.430753 11.525857 10.870640 11.101408 9.143574 8.402106 7.912304 1.699847 0.000000 0.5501841 0.1797744 0.1681693 1 -1367.70502423 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 3.03D+02 1.02D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 5.15D+01 1.10D+00. 108 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 5.37D-01 6.85D-02. 108 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.61D-03 3.44D-03. 108 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 5.24D-06 1.58D-04. 85 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 5.61D-09 6.20D-06. 23 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 5.56D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 5.25D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 651 with 111 vectors. Isotropic polarizability for W= 0.000000 249.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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3.36386 3.40396 3.41661 3.42013 3.43922 3.44490 3.47561 3.49786 3.59036 3.75389 3.79633 3.89317 4.00332 4.04591 4.07123 4.09337 4.10918 4.11878 4.15173 4.20229 4.25621 4.29079 4.34393 4.37163 4.42512 4.44217 4.52176 4.53749 4.61575 4.73162 4.80052 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.242785 -0.382700 -0.566094 -0.548707 -0.498878 -0.728999 -0.254667 -0.662102 0.515626 -0.200987 0.051975 0.276112 0.597961 -0.066473 -0.087080 -0.388184 -0.129148 -0.125376 0.305336 -0.380077 -0.404560 0.135602 0.136399 0.142220 0.145328 0.135057 0.117056 0.118098 0.147580 0.139597 0.147965 0.162954 0.149604 0.163506 0.296650 0.296619 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O N N N C C C C C C C C C C C C C 1.242785 -0.382700 -0.566094 -0.548707 -0.498878 -0.728999 -0.254667 -0.068832 0.515626 -0.200987 0.051975 0.276112 0.597961 0.069129 0.049320 0.034420 -0.012092 -0.007278 0.305336 0.055065 0.071505 0.00000 340.291 5.573 240.859 46.209 -9.547 166.853 374.193 10.258 307.821 61.936 -17.356 200.931 -0.0021 -0.0020 -0.0014 6.1838 6.6165 12.9177 18.8241 26.8088 37.4560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6055 26.6967 37.3770 52.8381 71.9617 92.1037 104.9537 128.1944 138.6423 140.1849 152.5872 160.4004 167.6875 185.3697 232.1067 268.3578 274.5700 300.7593 308.6840 311.6208 344.6881 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