Gaussian 16 GINC-DIZZY GMALLOCI cefadroxil opt 6-31G** ES64L-G16RevA.03 30-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 42 42 (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 346.25329999999974 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5321,1.1632,1.032;-2.7683,-2.4477,-.8584;1.7073,-2.4266,1.5717;-4.2298,.3717,-2.0859;-5.6541,-.1335,-.3693;4.9997,3.2775,-.1631;-2.5411,-.4261,.3341;.2715,-1.594,-.0472;3.6008,-2.9091,-.381;-1.5036,-.3284,1.3445;-.946,-1.6455,.7617;-2.2521,-1.6782,-.0823;-3.424,.5685,.0602;-1.9641,2.2745,1.2434;-3.2236,1.8333,.5011;1.5182,-1.9963,.4351;-4.1958,2.9723,.3084;-4.5729,.2249,-.7909;2.6346,-1.8269,-.5896;3.2694,-.4565,-.4749;3.2483,.3896,-1.5689;3.8554,-.0832,.7213;3.8332,1.6515,-1.4634;4.4402,1.1788,.8269;4.429,2.0462,-.2655;5.1052,3.5052,.7635;.25,-1.2592,-.9999;3.7325,-3.0566,.6095;3.2527,-3.7574,-.8044;4.483,-2.659,-.8044;-1.7757,-.3709,2.3992;-.561,-2.4414,1.3992;-2.2879,2.242,2.2837;-1.7431,3.2317,.7711;-4.5149,3.3462,1.2813;-3.7103,3.7743,-.2476;-5.0641,2.6187,-.2476;2.2671,-1.917,-1.6118;2.7788,.0674,-2.4983;3.8563,-.7718,1.5663;3.8247,2.3292,-2.3171;4.9059,1.4871,1.763; g16 Output=mol.log NProcShared=16 Mem=8Gb 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 cefadroxil opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 13 13 14 14 14 15 16 17 17 17 19 19 20 20 21 21 22 22 23 23 24 24 10 14 12 16 18 18 25 26 10 12 13 11 16 27 19 28 29 30 11 31 12 32 15 18 15 33 34 17 19 35 36 37 20 38 21 22 23 39 24 40 25 41 25 42 1.8073 1.8249 1.2087 1.2299 1.3477 1.2146 1.361 0.96 1.4515 1.3508 1.3579 1.4626 1.396 1.01 1.4657 1.01 1.01 1.01 1.5445 1.09 1.5554 1.09 1.3544 1.4705 1.5271 1.09 1.09 1.5098 1.5248 1.09 1.09 1.09 1.5146 1.09 1.3832 1.3833 1.3949 1.09 1.3949 1.09 1.3949 1.09 1.3949 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 25 10 10 12 11 11 16 19 19 19 28 28 29 1 1 1 7 7 11 8 8 8 10 10 12 2 2 7 7 7 15 1 1 1 15 15 33 13 13 14 3 3 8 15 15 15 35 35 36 4 4 5 9 9 9 16 16 20 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 6 6 23 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 26 12 13 13 16 27 27 28 29 30 29 30 30 7 11 31 11 31 31 10 12 32 12 32 32 7 11 11 15 18 18 15 33 34 33 34 34 14 17 17 8 19 19 35 36 37 36 37 37 5 13 13 16 20 38 20 38 38 21 22 22 23 39 39 24 40 40 25 41 41 25 42 42 23 24 24 93.4829 109.4711 97.1259 123.7709 139.1032 122.832 121.035 116.133 109.4715 109.4713 109.4714 109.4713 109.4712 109.4707 108.6273 116.3919 109.4904 86.4443 119.5049 114.9592 118.6327 113.555 93.1628 85.3839 121.9715 126.7705 134.1618 136.0895 89.5931 121.4778 116.9754 121.4822 114.516 108.9925 108.9926 102.1414 102.1414 119.9999 123.3734 124.5883 112.0344 123.8764 123.1829 112.9342 109.4709 109.4713 109.4712 109.4714 109.4714 109.4711 126.3213 109.3775 124.3012 107.7568 112.3948 107.1392 110.8842 111.9755 106.6843 119.1546 119.1553 121.6901 119.1555 120.0118 120.8327 119.1564 120.0155 120.8281 120.0032 119.997 119.9998 119.9947 120.002 120.0034 119.9814 120.0185 120.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 10 26 26 12 12 12 13 13 13 10 10 13 13 10 10 12 12 16 16 16 27 27 27 11 11 27 27 28 28 28 29 29 29 30 30 30 1 1 1 7 7 7 31 31 31 8 8 10 10 32 32 7 7 18 18 7 7 15 15 1 1 33 33 34 34 13 13 13 14 14 14 3 3 3 8 8 8 9 9 16 16 38 38 19 19 22 22 19 19 21 21 20 20 39 39 20 20 40 40 21 21 41 41 22 22 42 42 1 1 1 1 1 1 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 14 14 14 25 25 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 18 18 18 18 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 11 31 15 33 34 23 24 1 11 31 1 11 31 2 11 2 11 15 18 15 18 10 12 32 10 12 32 3 19 3 19 16 20 38 16 20 38 16 20 38 8 12 32 8 12 32 8 12 32 2 7 2 7 2 7 14 17 14 17 4 5 4 5 13 17 13 17 13 17 35 36 37 35 36 37 9 20 38 9 20 38 21 22 21 22 21 22 23 39 23 39 24 40 24 40 25 41 25 41 25 42 25 42 6 24 6 24 6 23 6 23 60.9934 156.3988 -71.121 -46.6897 66.9786 -160.3581 161.9397 -18.0838 126.3314 9.6493 -107.1345 -53.6008 -170.283 72.9333 174.5889 -9.5622 -5.4971 170.3517 14.7762 -168.1056 -165.1211 11.9971 103.9676 -158.101 -25.405 -76.0326 21.8987 154.5948 0.0029 -179.0919 -179.9969 0.9084 -40.6295 81.8366 -161.2898 79.3708 -158.1631 -41.2895 -160.6297 -38.1636 78.71 -3.0092 -117.3843 111.5024 106.0429 -8.3322 -139.4455 -132.9357 112.6892 -18.4242 65.3556 -110.3503 -175.353 8.9411 -48.2803 136.0139 4.5681 -176.2156 -172.4203 6.7961 -87.1076 92.8829 90.0105 -89.999 18.9682 -160.3358 -98.6767 82.0192 136.6133 -42.6908 119.1718 -120.8282 -0.8283 -61.5342 58.4658 178.4658 34.3432 -89.0483 151.9178 -146.5548 90.0536 -28.9802 118.7752 -61.2249 -120.543 59.4569 1.6303 -178.3698 -179.9835 0.0163 0.0166 -179.9836 179.9909 -0.0092 -0.0093 179.9907 -0.0198 179.9803 179.9804 -0.0196 0.0051 -179.995 -179.9949 0.005 179.9926 0.016 -0.0075 -179.984 -179.9852 -0.0086 0.0149 179.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 42 1.00e+00 60 F Berny optimization. local minimum Step number 32 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00216 0.00243 0.00359 0.00413 0.00635 0.00725 0.00856 0.01077 0.01294 0.01484 0.01566 0.01621 0.01811 0.01919 0.02029 0.02128 0.02154 0.02158 0.02173 0.02193 0.02220 0.02240 0.02271 0.02382 0.03514 0.03971 0.04055 0.04634 0.05172 0.05496 0.05724 0.05943 0.06159 0.06372 0.06761 0.07006 0.07128 0.07329 0.07701 0.07873 0.08773 0.11028 0.11727 0.12548 0.13032 0.15524 0.15625 0.15829 0.15970 0.15993 0.15994 0.16001 0.16029 0.16035 0.16107 0.16159 0.16166 0.16585 0.18590 0.21234 0.21586 0.21952 0.22160 0.22313 0.22925 0.23044 0.23645 0.24035 0.24634 0.24927 0.25110 0.25277 0.25680 0.25993 0.26202 0.26900 0.27217 0.27660 0.29120 0.31215 0.31534 0.32617 0.34111 0.34370 0.34761 0.34790 0.34799 0.34804 0.34813 0.34817 0.34825 0.34846 0.34870 0.34910 0.35172 0.35647 0.35845 0.37718 0.39475 0.42487 0.43310 0.45795 0.45955 0.46012 0.46103 0.46466 0.46484 0.47017 0.48139 0.48411 0.48441 0.51411 0.52738 0.55477 0.56774 0.74100 0.91770 0.97321 1.01467 -2.29981825e-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 R38 R39 R40 R41 R42 R43 R44 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 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 3.46598 3.48806 2.29063 2.32978 2.37554 2.37291 2.56595 1.82968 2.75564 2.60407 2.67218 2.72047 2.54516 1.91282 2.87295 1.95845 1.93458 1.93180 2.95022 2.06452 2.94080 2.06048 2.55613 2.92750 2.87079 2.07263 2.06896 2.85158 2.91931 2.07569 2.07530 2.05628 2.85766 2.06083 2.65071 2.65146 2.62603 2.05224 2.62779 2.05227 2.64844 2.04942 2.64976 2.05259 1.63431 1.91902 1.66701 2.21693 2.33868 2.13946 2.06673 2.07669 1.85301 1.96027 1.95315 1.87778 1.92622 1.89197 1.93105 2.04829 1.91585 1.53625 1.98136 2.02283 2.08617 2.03164 1.88748 1.47853 1.96618 1.99131 2.34011 2.35134 1.59079 2.06708 2.00008 2.21241 2.05265 1.89033 1.82260 1.92201 1.90730 1.85756 2.17841 2.14609 1.95753 2.18103 2.08208 2.01962 1.92816 1.92843 1.93777 1.85761 1.91834 1.89154 2.24352 2.04579 1.99379 1.81705 1.94331 1.86817 1.96458 1.93802 1.92780 2.09135 2.11535 2.07644 2.10791 2.09292 2.08235 2.10607 2.10024 2.07686 2.09104 2.11174 2.08041 2.09164 2.09530 2.09623 2.04751 2.14241 2.09325 0.94096 2.66571 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1.95846 1.93458 1.93180 2.95022 2.06452 2.94080 2.06048 2.55613 2.92750 2.87079 2.07263 2.06896 2.85158 2.91931 2.07569 2.07530 2.05628 2.85766 2.06083 2.65071 2.65147 2.62603 2.05225 2.62779 2.05227 2.64844 2.04942 2.64976 2.05259 1.63431 1.91902 1.66701 2.21693 2.33868 2.13946 2.06672 2.07669 1.85301 1.96027 1.95315 1.87778 1.92622 1.89196 1.93105 2.04829 1.91585 1.53624 1.98136 2.02283 2.08617 2.03164 1.88748 1.47854 1.96618 1.99131 2.34011 2.35133 1.59079 2.06708 2.00008 2.21241 2.05265 1.89033 1.82260 1.92201 1.90730 1.85756 2.17841 2.14609 1.95753 2.18103 2.08208 2.01962 1.92816 1.92843 1.93777 1.85761 1.91834 1.89154 2.24352 2.04579 1.99379 1.81705 1.94331 1.86817 1.96458 1.93802 1.92780 2.09135 2.11535 2.07644 2.10791 2.09292 2.08235 2.10607 2.10024 2.07686 2.09104 2.11174 2.08041 2.09164 2.09530 2.09623 2.04751 2.14241 2.09325 0.94096 2.66571 -1.25918 -0.76428 1.42768 -2.88109 3.13717 -0.00154 1.96178 -0.10779 -2.15842 -0.85219 -2.92176 1.31080 -2.99007 0.10810 -0.21369 2.88448 0.25890 -2.79758 -2.42123 0.80547 2.11077 -2.43787 -0.16953 -1.00382 0.73073 2.99907 0.02162 -3.08729 3.13605 0.02714 -0.42750 1.69363 -2.48104 1.62029 -2.54177 -0.43325 -2.53014 -0.40901 1.69950 0.18535 -1.86442 2.43031 2.14514 0.09538 -1.89309 -2.12589 2.10753 0.11907 0.89466 -2.20303 2.99679 -0.10090 -1.32327 1.86223 0.02536 -3.06052 3.07033 -0.01555 -2.52328 0.63174 0.71175 -2.41642 0.35794 -2.83412 -1.81832 1.27280 2.43032 -0.76174 2.15566 -2.07658 0.02269 -0.93655 1.11439 -3.06952 0.35283 -1.75410 2.35751 -2.81947 1.35679 -0.81479 1.84945 -1.28184 -2.40090 0.75099 -0.22371 2.92818 -3.12958 0.01366 0.00195 -3.13800 3.12603 -0.01896 -0.00535 3.13285 0.00208 -3.13813 -3.14115 0.00183 0.00467 3.14055 -3.13357 0.00231 -3.14159 -0.00279 -0.00135 3.13745 3.13807 -0.00057 0.00219 -3.13645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000039 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.447394e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 13 13 14 14 14 15 16 17 17 17 19 19 20 20 21 21 22 22 23 23 24 24 10 14 12 16 18 18 25 26 10 12 13 11 16 27 19 28 29 30 11 31 12 32 15 18 15 33 34 17 19 35 36 37 20 38 21 22 23 39 24 40 25 41 25 42 1.8341 1.8458 1.2122 1.2329 1.2571 1.2557 1.3578 0.9682 1.4582 1.378 1.4141 1.4396 1.3468 1.0122 1.5203 1.0364 1.0237 1.0223 1.5612 1.0925 1.5562 1.0904 1.3526 1.5492 1.5192 1.0968 1.0948 1.509 1.5448 1.0984 1.0982 1.0881 1.5122 1.0905 1.4027 1.4031 1.3896 1.086 1.3906 1.086 1.4015 1.0845 1.4022 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 25 10 10 12 11 11 16 19 19 19 28 28 29 1 1 1 7 7 11 8 8 8 10 10 12 2 2 7 7 7 15 1 1 1 15 15 33 13 13 14 3 3 8 15 15 15 35 35 36 4 4 5 9 9 9 16 16 20 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 6 6 23 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 26 12 13 13 16 27 27 28 29 30 29 30 30 7 11 31 11 31 31 10 12 32 12 32 32 7 11 11 15 18 18 15 33 34 33 34 34 14 17 17 8 19 19 35 36 37 36 37 37 5 13 13 16 20 38 20 38 38 21 22 22 23 39 39 24 40 40 25 41 41 25 42 42 23 24 24 93.6392 109.9519 95.5125 127.0209 133.9962 122.5819 118.4146 118.9858 106.1696 112.3151 111.9073 107.589 110.3643 108.4016 110.6412 117.3584 109.77 88.0204 113.5233 115.8998 119.5287 116.4043 108.1448 84.7138 112.654 114.0936 134.0782 134.7217 91.1455 118.435 114.5963 126.7615 117.6081 108.3078 104.4274 110.123 109.28 106.4303 124.8136 122.962 112.1583 124.9639 119.2945 115.7157 110.4757 110.4908 111.0259 106.4333 109.9128 108.3773 128.5441 117.2151 114.2355 104.1093 111.3436 107.0381 112.562 111.0401 110.455 119.8256 121.2006 118.9712 120.7743 119.9156 119.31 120.6692 120.3351 118.9954 119.8079 120.9936 119.1984 119.8421 120.0521 120.105 117.3139 122.7513 119.9346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 10 10 10 26 26 12 12 12 13 13 13 10 10 13 13 10 10 12 12 16 16 16 27 27 27 11 11 27 27 28 28 28 29 29 29 30 30 30 1 1 1 7 7 7 31 31 31 8 8 10 10 32 32 7 7 18 18 7 7 15 15 1 1 33 33 34 34 13 13 13 14 14 14 3 3 3 8 8 8 9 9 16 16 38 38 19 19 22 22 19 19 21 21 20 20 39 39 20 20 40 40 21 21 41 41 22 22 42 1 1 1 1 1 1 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 10 14 14 14 25 25 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 18 18 18 18 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 11 31 15 33 34 23 24 1 11 31 1 11 31 2 11 2 11 15 18 15 18 10 12 32 10 12 32 3 19 3 19 16 20 38 16 20 38 16 20 38 8 12 32 8 12 32 8 12 32 2 7 2 7 2 7 14 17 14 17 4 5 4 5 13 17 13 17 13 17 35 36 37 35 36 37 9 20 38 9 20 38 21 22 21 22 21 22 23 39 23 39 24 40 24 40 25 41 25 41 25 42 25 42 6 24 6 24 6 23 6 53.9128 152.734 -72.1456 -43.7897 81.8 -165.0741 179.7462 -0.0887 112.4019 -6.1759 -123.668 -48.8265 -167.4044 75.1036 -171.3187 6.1933 -12.2438 165.2682 14.8341 -160.2894 -138.7265 46.15 120.9388 -139.6791 -9.7128 -57.5145 41.8675 171.8338 1.2381 -176.8893 179.683 1.5556 -24.4938 97.0377 -142.1531 92.8359 -145.6326 -24.8234 -144.9662 -23.4347 97.3745 10.6193 -106.8235 139.2459 122.9072 5.4644 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.25329999999974 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3.878178 2.150876 3.412299 1.086183 2.161898 2.309645 5.594230 5.163907 6.225058 4.945344 6.194939 6.388428 6.866469 7.063287 9.463454 9.505208 10.314487 5.533384 4.964166 2.460970 4.301092 0.000000 0.3653156 0.1069480 0.0890381 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 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014527739 0.010172905 0.001745678 -0.003722078 -0.006659988 -0.005797985 0.006373052 -0.000087420 -0.007710737 -0.018011028 -0.008326659 0.062147685 -0.036223284 -0.011808207 0.024887968 -0.004340164 0.001289266 -0.014772453 -0.001440277 0.001063507 0.030040740 0.026896052 0.003122504 -0.003049243 0.002815790 0.000142666 -0.002978527 0.021317703 -0.001452098 -0.012603075 0.038208813 -0.021271988 -0.002507252 0.014567358 -0.012290793 -0.001749534 -0.018717396 0.036380962 0.009078429 -0.024989947 -0.018422210 -0.012955463 0.011433113 -0.007440060 0.000180745 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-0.002203241 0.115801574 0.017138265 4 -1558.52780864 PT35322S 2018-04-30T17:23:07.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.072880 -0.516570 -0.538611 -0.719008 -0.591641 -0.571049 -0.465891 -0.534193 -0.472841 -0.069923 -0.031491 0.554265 0.298845 -0.383816 -0.002255 0.658307 -0.359866 0.415912 -0.205877 0.113948 -0.122538 -0.120261 -0.120888 -0.145298 0.344972 0.348606 0.302694 0.370037 0.389862 0.380394 0.183462 0.147135 0.164591 0.157634 0.122643 0.120535 0.122553 0.200276 0.130707 0.126636 0.119993 0.125127 -0.00000 -19.05972 -14.47031 -14.40133 -14.37957 -10.33315 -10.30195 -10.28939 -10.26907 -10.26491 -10.25750 -10.25177 -10.22323 -10.22103 -10.21411 -10.21335 -10.21321 -10.20480 -10.20132 -10.19915 -10.17220 -7.94389 -5.90865 -5.90578 -5.89849 -1.08405 -1.07336 -1.05469 -1.01410 -0.99705 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0.49980 0.50905 0.51522 0.51865 0.52281 0.52810 0.53480 0.53817 0.54139 0.54975 0.55332 0.56436 0.56985 0.57590 0.58183 0.59036 0.59343 0.59798 0.60106 0.60725 0.62034 0.62732 0.63058 0.63719 0.64946 0.64989 0.65767 0.66908 0.68721 0.69336 0.69740 0.70339 0.71449 0.72236 0.72570 0.72839 0.73184 0.74164 0.75054 0.75920 0.76266 0.77399 0.77591 0.78799 0.79389 0.80283 0.80812 0.81299 0.82006 0.82638 0.83846 0.84376 0.84959 0.85581 0.86042 0.86844 0.87090 0.87264 0.87952 0.88683 0.88901 0.90481 0.90792 0.91414 0.92308 0.92948 0.93334 0.93806 0.94116 0.95336 0.96115 0.96998 0.97559 0.98564 0.99057 0.99833 1.01211 1.01574 1.02379 1.03325 1.04109 1.05480 1.07064 1.07497 1.08652 1.09174 1.09883 1.11268 1.12864 1.14203 1.15270 1.15822 1.17332 1.18558 1.19116 1.20491 1.21609 1.21726 1.22712 1.25066 1.26142 1.29028 1.29684 1.31141 1.31899 1.34103 1.35661 1.35976 1.37609 1.38160 1.38476 1.39022 1.40469 1.41056 1.43667 1.45355 1.48030 1.50028 1.50375 1.51810 1.52212 1.53781 1.54188 1.57670 1.58236 1.59218 1.60161 1.63283 1.65030 1.66919 1.68214 1.68638 1.70163 1.71884 1.73094 1.73631 1.74432 1.75236 1.76021 1.76813 1.77369 1.77671 1.78897 1.79126 1.80576 1.81848 1.82859 1.83185 1.84591 1.85336 1.86863 1.88181 1.88521 1.88866 1.89351 1.90107 1.90768 1.91072 1.91529 1.92035 1.92771 1.94248 1.94623 1.95259 1.95807 1.95997 1.97027 1.97681 1.98381 1.99783 2.02153 2.03010 2.03384 2.04034 2.04801 2.06871 2.07890 2.09173 2.09240 2.09703 2.11834 2.12949 2.13776 2.14308 2.14810 2.16117 2.16497 2.17990 2.18502 2.20049 2.22018 2.23113 2.23504 2.24470 2.25922 2.26660 2.27477 2.29076 2.30354 2.31238 2.32648 2.33859 2.34650 2.35007 2.36040 2.38784 2.39845 2.40561 2.41769 2.42906 2.44840 2.45502 2.46651 2.47100 2.47569 2.48230 2.49514 2.49762 2.50849 2.51716 2.53478 2.54470 2.55781 2.57000 2.57694 2.58554 2.59027 2.59948 2.60234 2.61746 2.62040 2.63506 2.65138 2.65986 2.66869 2.68495 2.69084 2.71026 2.71295 2.72175 2.72905 2.73843 2.74270 2.75722 2.77062 2.77951 2.79082 2.80455 2.83655 2.84412 2.85464 2.86708 2.88725 2.90368 2.91738 2.92565 2.93948 2.94582 2.94928 2.98042 3.00134 3.03151 3.04863 3.06880 3.08077 3.10948 3.12731 3.14784 3.17412 3.20347 3.22628 3.23993 3.29052 3.29442 3.31224 3.31818 3.33059 3.34560 3.36581 3.40508 3.42099 3.44312 3.45312 3.45790 3.48930 3.50268 3.50864 3.82697 3.89535 3.94460 4.03454 4.04258 4.12091 4.13286 4.14239 4.16761 4.19591 4.21689 4.22998 4.28701 4.29735 4.34988 4.38888 4.41839 4.44252 4.48076 4.50833 4.51845 4.61731 4.64970 4.69722 4.82988 4.94676 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.060056 -0.515490 -0.552957 -0.641822 -0.643264 -0.564430 -0.471961 -0.500270 -0.504377 -0.061170 -0.071680 0.578143 0.189311 -0.393621 0.046287 0.659505 -0.367260 0.475395 -0.167636 0.094296 -0.120086 -0.121504 -0.114940 -0.136191 0.336514 0.350417 0.314671 0.366695 0.382089 0.373191 0.168080 0.180762 0.163327 0.157580 0.108903 0.113712 0.133210 0.199551 0.125748 0.126429 0.119621 0.125166 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 40.0707 -3.6644 1.0991 40.2530 -220.8786 -120.7095 -140.3107 -56.9250 -19.9199 17.6584 -60.2457 39.9234 20.3223 -56.9250 -19.9199 17.6584 1069.3770 -100.4460 -31.9948 185.1033 -43.9507 76.0963 78.8846 -3.9904 -16.6086 56.2862 -14561.6719 -2516.4261 -684.3070 -713.0297 8.1958 -398.1646 69.0849 149.9846 -81.8082 -1876.6260 -1895.3896 -566.2110 325.0617 31.1665 64.6368 0 -1558.5278086 5.747E-9 2.179E-6 -44.7911852,29.6820705,15.1091146,-42.3223069,-14.8099472,13.1286238 C01 [X(C16H17N3O5S1)] 15.7650424 -1.4417025 0.4324071 0.000000273 0.000001043 -0.000002206 0.000000091 -0.000001701 0.000002954 -0.000000371 0.000001087 0.000004719 0.000000013 -0.000000334 -0.000001560 -0.000000120 0.000001775 0.000000936 0.000000380 -0.000000520 -0.000003711 -0.000000210 0.000001071 0.000000477 -0.000000629 -0.000001178 0.000002631 -0.000000919 -0.000000475 0.000004580 -0.000000165 0.000001339 0.000000676 0.000000321 0.000001192 0.000000701 -0.000000094 0.000000015 0.000002592 -0.000000076 0.000001193 -0.000000603 0.000000654 0.000001642 -0.000003863 -0.000000666 0.000000494 -0.000003666 -0.000000712 0.000000670 0.000003280 0.000000011 0.000001294 -0.000004795 0.000000327 -0.000000155 0.000000644 0.000000602 -0.000002905 0.000003314 -0.000000111 -0.000001118 0.000000971 0.000000003 -0.000003180 0.000000418 0.000000189 0.000000755 0.000001140 0.000000460 -0.000002503 -0.000001293 -0.000000134 0.000000665 -0.000000926 0.000000278 -0.000000876 -0.000002419 0.000000393 0.000000648 -0.000004070 0.000000039 -0.000001473 0.000001381 -0.000000718 0.000000003 0.000006065 -0.000000259 -0.000001956 0.000006231 -0.000000187 -0.000001622 0.000004749 -0.000000208 0.000003694 -0.000000128 -0.000000844 0.000002024 0.000003524 0.000000247 0.000003075 -0.000004153 0.000000275 0.000000565 -0.000005080 0.000000429 0.000002407 -0.000005437 0.000000657 -0.000000275 -0.000005587 0.000000417 0.000000871 -0.000004026 0.000000009 -0.000003083 0.000003239 0.000000268 -0.000004489 0.000000678 -0.000000368 0.000001962 0.000001484 0.000000526 -0.000004024 -0.000002348 -0.000000071 0.000002384 -0.000001512 346.25329999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6551,1.5212,.545;-2.5794,-2.1554,-1.1044;1.607,-2.7606,1.1175;-5.8106,.4222,-.9328;-5.2407,-1.2381,.4965;5.4362,3.0864,.0969;-2.629,-.3416,.4447;.3981,-1.3459,-.2144;3.6318,-3.0087,-.4754;-1.3862,-.0487,1.149;-.8083,-1.3786,.5705;-2.1468,-1.448,-.2203;-3.7122,.5408,.2265;-2.1966,2.4913,.8449;-3.5156,1.864,.4273;1.5062,-2.0297,.1298;-4.6233,2.8835,.3242;-5.0534,-.1563,-.1129;2.7333,-1.8221,-.7854;3.4404,-.5121,-.5196;3.8873,.2702,-1.5947;3.6721,-.0637,.7896;4.5518,1.4703,-1.3729;4.3397,1.1338,1.0215;4.7825,1.9068,-.0613;5.5341,3.2861,1.0392;.4171,-.7668,-1.0445;3.3801,-3.3192,.4808;3.4687,-3.7958,-1.1092;4.6221,-2.7589,-.5191;-1.4991,-.01,2.235;-.6988,-2.1541,1.3292;-2.2291,2.7671,1.906;-2.0462,3.4216,.2876;-4.7075,3.4552,1.2583;-4.4027,3.6122,-.4673;-5.5737,2.4056,.0953;2.4548,-1.8984,-1.837;3.7132,-.0606,-2.6144;3.3285,-.6478,1.6383;4.896,2.0795,-2.2015;4.5128,1.4719,2.0391; Gaussian 16 GINC-DIZZY GMALLOCI cefadroxil opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.25329999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6551,1.5212,.545;-2.5794,-2.1554,-1.1044;1.607,-2.7606,1.1175;-5.8106,.4222,-.9328;-5.2407,-1.2381,.4965;5.4362,3.0864,.0969;-2.629,-.3416,.4447;.3981,-1.3459,-.2144;3.6318,-3.0087,-.4754;-1.3862,-.0487,1.149;-.8083,-1.3786,.5705;-2.1468,-1.448,-.2203;-3.7122,.5408,.2265;-2.1966,2.4913,.8449;-3.5156,1.864,.4273;1.5062,-2.0297,.1298;-4.6233,2.8835,.3242;-5.0534,-.1563,-.1129;2.7333,-1.8221,-.7854;3.4404,-.5121,-.5196;3.8873,.2702,-1.5947;3.6721,-.0637,.7896;4.5518,1.4703,-1.3729;4.3397,1.1338,1.0215;4.7825,1.9068,-.0613;5.5341,3.2861,1.0392;.4171,-.7668,-1.0445;3.3801,-3.3192,.4808;3.4687,-3.7958,-1.1092;4.6221,-2.7589,-.5191;-1.4991,-.01,2.235;-.6988,-2.1541,1.3292;-2.2291,2.7671,1.906;-2.0462,3.4216,.2876;-4.7075,3.4552,1.2583;-4.4027,3.6122,-.4673;-5.5737,2.4056,.0953;2.4548,-1.8984,-1.837;3.7132,-.0606,-2.6144;3.3285,-.6478,1.6383;4.896,2.0795,-2.2015;4.5128,1.4719,2.0391; cefadroxil 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 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 13 13 14 14 14 15 16 17 17 17 19 19 20 20 21 21 22 22 23 23 24 24 10 14 12 16 18 18 25 26 10 12 13 11 16 27 19 28 29 30 11 31 12 32 15 18 15 33 34 17 19 35 36 37 20 38 21 22 23 39 24 40 25 41 25 42 1.8341 1.8458 1.2122 1.2329 1.2571 1.2557 1.3578 0.9682 1.4582 1.378 1.4141 1.4396 1.3468 1.0122 1.5203 1.0364 1.0237 1.0223 1.5612 1.0925 1.5562 1.0904 1.3526 1.5492 1.5192 1.0968 1.0948 1.509 1.5448 1.0984 1.0982 1.0881 1.5122 1.0905 1.4027 1.4031 1.3896 1.086 1.3906 1.086 1.4015 1.0845 1.4022 1.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 25 10 10 12 11 11 16 19 19 19 28 28 29 1 1 1 7 7 11 8 8 8 10 10 12 2 2 7 7 7 15 1 1 1 15 15 33 13 13 14 3 3 8 15 15 15 35 35 36 4 4 5 9 9 9 16 16 20 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 6 6 23 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 26 12 13 13 16 27 27 28 29 30 29 30 30 7 11 31 11 31 31 10 12 32 12 32 32 7 11 11 15 18 18 15 33 34 33 34 34 14 17 17 8 19 19 35 36 37 36 37 37 5 13 13 16 20 38 20 38 38 21 22 22 23 39 39 24 40 40 25 41 41 25 42 42 23 24 24 93.6392 109.9519 95.5125 127.0209 133.9962 122.5819 118.4146 118.9858 106.1696 112.3151 111.9073 107.589 110.3643 108.4016 110.6412 117.3584 109.77 88.0204 113.5233 115.8998 119.5287 116.4043 108.1448 84.7138 112.654 114.0936 134.0782 134.7217 91.1455 118.435 114.5963 126.7615 117.6081 108.3078 104.4274 110.123 109.28 106.4303 124.8136 122.962 112.1583 124.9639 119.2945 115.7157 110.4757 110.4908 111.0259 106.4333 109.9128 108.3773 128.5441 117.2151 114.2355 104.1093 111.3436 107.0381 112.562 111.0401 110.455 119.8256 121.2006 118.9712 120.7743 119.9156 119.31 120.6692 120.3351 118.9954 119.8079 120.9936 119.1984 119.8421 120.0521 120.105 117.3139 122.7513 119.9346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 14 10 10 10 26 26 12 12 12 13 13 13 10 10 13 13 10 10 12 12 16 16 16 27 27 27 11 11 27 27 28 28 28 29 29 29 30 30 30 1 1 1 7 7 7 31 31 31 8 8 10 10 32 32 7 7 18 18 7 7 15 15 1 1 33 33 34 34 13 13 13 14 14 14 3 3 3 8 8 8 9 9 16 16 38 38 19 19 22 22 19 19 21 21 20 20 39 39 20 20 40 40 21 21 41 41 22 22 42 42 1 1 1 1 1 1 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 14 14 14 25 25 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 18 18 18 18 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 11 31 15 33 34 23 24 1 11 31 1 11 31 2 11 2 11 15 18 15 18 10 12 32 10 12 32 3 19 3 19 16 20 38 16 20 38 16 20 38 8 12 32 8 12 32 8 12 32 2 7 2 7 2 7 14 17 14 17 4 5 4 5 13 17 13 17 13 17 35 36 37 35 36 37 9 20 38 9 20 38 21 22 21 22 21 22 23 39 23 39 24 40 24 40 25 41 25 41 25 42 25 42 6 24 6 24 6 23 6 23 53.9128 152.734 -72.1456 -43.7897 81.8 -165.0741 179.7462 -0.0887 112.4019 -6.1759 -123.668 -48.8265 -167.4044 75.1036 -171.3187 6.1933 -12.2438 165.2682 14.8341 -160.2894 -138.7265 46.15 120.9388 -139.6791 -9.7128 -57.5145 41.8675 171.8338 1.2381 -176.8893 179.683 1.5556 -24.4938 97.0377 -142.1531 92.8359 -145.6326 -24.8234 -144.9662 -23.4347 97.3745 10.6193 -106.8235 139.2459 122.9072 5.4644 -108.4662 -121.8049 120.7523 6.8217 51.2606 -126.2239 171.7033 -5.7812 -75.8174 106.6981 1.453 -175.3552 175.9164 -0.8918 -144.5729 36.1965 40.781 -138.4495 20.5085 -162.3828 -104.1823 72.9264 139.2468 -43.6445 123.5104 -118.9789 1.3006 -53.6605 63.8503 -175.8702 20.2159 -100.5024 135.0752 -161.5438 77.738 -46.6844 105.9652 -73.4446 -137.5624 43.0278 -12.8184 167.7718 -179.3115 0.7828 0.1115 -179.7942 179.1085 -1.086 -0.3062 179.4992 0.1194 -179.8016 -179.9744 0.1047 0.2677 179.9406 -179.5403 0.1326 -179.9997 -0.1598 -0.0773 179.7626 179.7982 -0.0326 0.1255 -179.7053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00103 0.00175 0.00224 0.00260 0.00303 0.00431 0.00526 0.00694 0.00786 0.00796 0.00912 0.01332 0.01478 0.01502 0.01647 0.01738 0.01779 0.02007 0.02079 0.02154 0.02207 0.02334 0.02836 0.02936 0.03220 0.03295 0.03490 0.04055 0.04286 0.04644 0.04847 0.04859 0.05204 0.05459 0.05524 0.05672 0.05743 0.05868 0.05951 0.06174 0.06816 0.07273 0.09227 0.09999 0.10828 0.10923 0.11726 0.12042 0.12126 0.12194 0.12459 0.12755 0.12865 0.14002 0.14316 0.14486 0.14982 0.15169 0.16092 0.16329 0.16391 0.17361 0.17445 0.17497 0.17540 0.18019 0.18705 0.19067 0.19454 0.19558 0.19896 0.20264 0.20520 0.21112 0.21903 0.22289 0.22802 0.24732 0.25462 0.26276 0.27848 0.28873 0.31054 0.31323 0.31479 0.32397 0.32635 0.32935 0.33363 0.33701 0.34003 0.34132 0.34728 0.34881 0.34935 0.35882 0.35896 0.36131 0.36250 0.36501 0.37390 0.38510 0.38812 0.38962 0.40263 0.42100 0.43630 0.44115 0.45014 0.46448 0.46499 0.48826 0.51408 0.52018 0.52201 0.58633 0.59378 0.76046 0.79331 0.84707 Angle between quadratic step and forces= 74.02 degrees. 1 2 0.00002886 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 3.46598 3.48806 2.29063 2.32978 2.37554 2.37291 2.56595 1.82968 2.75564 2.60407 2.67218 2.72047 2.54516 1.91282 2.87295 1.95845 1.93458 1.93180 2.95022 2.06452 2.94080 2.06048 2.55613 2.92750 2.87079 2.07263 2.06896 2.85158 2.91931 2.07569 2.07530 2.05628 2.85766 2.06083 2.65071 2.65146 2.62603 2.05224 2.62779 2.05227 2.64844 2.04942 2.64976 2.05259 1.63431 1.91902 1.66701 2.21693 2.33868 2.13946 2.06673 2.07669 1.85301 1.96027 1.95315 1.87778 1.92622 1.89197 1.93105 2.04829 1.91585 1.53625 1.98136 2.02283 2.08617 2.03164 1.88748 1.47853 1.96618 1.99131 2.34011 2.35134 1.59079 2.06708 2.00008 2.21241 2.05265 1.89033 1.82260 1.92201 1.90730 1.85756 2.17841 2.14609 1.95753 2.18103 2.08208 2.01962 1.92816 1.92843 1.93777 1.85761 1.91834 1.89154 2.24352 2.04579 1.99379 1.81705 1.94331 1.86817 1.96458 1.93802 1.92780 2.09135 2.11535 2.07644 2.10791 2.09292 2.08235 2.10607 2.10024 2.07686 2.09104 2.11174 2.08041 2.09164 2.09530 2.09623 2.04751 2.14241 2.09325 0.94096 2.66571 -1.25918 -0.76427 1.42768 -2.88109 3.13716 -0.00155 1.96178 -0.10779 -2.15841 -0.85218 -2.92176 1.31080 -2.99008 0.10809 -0.21370 2.88447 0.25890 -2.79758 -2.42123 0.80547 2.11078 -2.43786 -0.16952 -1.00382 0.73073 2.99907 0.02161 -3.08730 3.13606 0.02715 -0.42750 1.69363 -2.48104 1.62029 -2.54177 -0.43325 -2.53014 -0.40901 1.69951 0.18534 -1.86442 2.43030 2.14514 0.09537 -1.89309 -2.12590 2.10753 0.11906 0.89467 -2.20302 2.99679 -0.10090 -1.32326 1.86223 0.02536 -3.06053 3.07032 -0.01557 -2.52327 0.63175 0.71176 -2.41640 0.35794 -2.83411 -1.81832 1.27281 2.43032 -0.76174 2.15566 -2.07657 0.02270 -0.93655 1.11440 -3.06951 0.35283 -1.75410 2.35751 -2.81947 1.35678 -0.81480 1.84944 -1.28185 -2.40092 0.75098 -0.22372 2.92817 -3.12958 0.01366 0.00195 -3.13800 3.12603 -0.01895 -0.00534 3.13285 0.00208 -3.13813 -3.14115 0.00183 0.00467 3.14056 -3.13357 0.00231 -3.14159 -0.00279 -0.00135 3.13745 3.13807 -0.00057 0.00219 -3.13645 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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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10.245306 7.027750 10.578570 11.181803 11.349714 4.822392 6.894863 2.652439 2.832963 0.000000 4.409168 6.082315 8.901679 3.517785 5.015568 9.869069 4.428271 6.906030 10.410968 5.011370 6.237374 5.545744 3.223536 2.800920 2.154834 8.191548 1.098202 3.840570 8.975242 8.861482 9.009087 8.960672 9.251526 9.208033 9.351002 10.055619 6.537480 10.464912 10.828161 11.047188 5.371506 7.084897 3.327297 2.481753 1.759278 0.000000 5.017652 5.586365 8.904913 2.246525 3.680802 11.030968 4.042328 7.059173 10.694929 4.966860 6.103765 5.166598 2.638161 3.460409 2.153912 8.354517 1.088134 2.622438 9.362482 9.494480 9.845147 9.595024 10.274089 10.037495 10.369449 11.182582 6.874079 10.634518 11.030594 11.445739 5.197702 6.788114 3.820443 3.675939 1.790166 1.773015 0.000000 5.199893 5.093772 3.192389 8.632527 8.068585 6.121819 5.785766 2.677332 2.114755 5.204877 4.088261 4.898101 6.945479 6.935181 7.411365 2.187576 8.811177 7.898159 1.090547 2.151446 2.610207 3.427343 3.995067 4.573636 4.801138 6.680836 2.461886 2.871817 2.271136 2.678537 5.981670 4.476062 7.597021 7.285237 9.462557 8.903213 9.312102 0.000000 5.618325 6.801860 5.064859 9.683194 9.551750 4.497033 7.047007 4.289690 3.643245 6.337723 5.685425 6.480423 7.972987 7.307782 8.075359 4.034677 9.316656 9.117003 2.721817 2.160183 1.086001 3.404225 2.141971 3.877989 3.395939 5.278717 3.718561 4.506639 4.034518 3.535138 7.119450 6.276898 7.983695 7.329211 9.912909 9.163318 9.983536 2.359061 0.000000 4.665717 6.685683 2.774617 9.553971 8.665017 4.556639 6.083551 3.536513 3.183277 4.777650 4.334349 5.837177 7.278516 6.403824 7.390326 2.739670 8.799291 8.576933 2.758145 2.165016 3.406930 1.086014 3.879471 2.139438 3.395447 4.549677 3.960731 2.911850 4.180760 3.284034 4.905916 4.310784 6.528328 6.875395 9.030791 9.074744 9.536919 3.795363 4.310196 0.000000 6.218558 8.661429 6.727540 10.908227 11.001768 2.566800 8.336084 5.992741 5.519708 7.431128 7.223680 8.122177 9.075494 7.730172 8.815528 5.814745 9.881502 10.409248 4.680291 3.415261 2.158552 3.877933 1.084508 3.404677 2.150185 3.516478 5.431504 6.216014 6.144073 5.129867 8.058926 7.854331 8.252979 7.496121 10.300023 9.582439 10.723701 4.681394 2.479790 4.963810 0.000000 5.379849 8.563812 5.216019 10.793881 10.239854 2.689212 7.538976 5.472588 5.212893 6.156502 6.212562 7.614502 8.473692 6.890658 8.198034 4.994623 9.402270 9.939546 4.689872 3.410753 3.878178 2.150876 3.412299 1.086183 2.161898 2.309645 5.594230 5.163907 6.225058 4.945344 6.194939 6.388428 6.866469 7.063287 9.463454 9.505208 10.314487 5.533384 4.964166 2.460970 4.301092 0.000000 0.3653156 0.1069480 0.0890381 1 -1558.52780864 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.51D-14 1.00D-09 XBig12= 2.99D+02 6.18D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.51D-14 1.00D-09 XBig12= 5.62D+01 8.46D-01. 126 vectors produced by pass 2 Test12= 3.51D-14 1.00D-09 XBig12= 4.81D-01 1.02D-01. 126 vectors produced by pass 3 Test12= 3.51D-14 1.00D-09 XBig12= 2.49D-03 3.93D-03. 126 vectors produced by pass 4 Test12= 3.51D-14 1.00D-09 XBig12= 5.37D-06 1.97D-04. 107 vectors produced by pass 5 Test12= 3.51D-14 1.00D-09 XBig12= 6.08D-09 5.70D-06. 27 vectors produced by pass 6 Test12= 3.51D-14 1.00D-09 XBig12= 5.90D-12 1.91D-07. 3 vectors produced by pass 7 Test12= 3.51D-14 1.00D-09 XBig12= 6.12D-15 6.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 767 with 129 vectors. Isotropic polarizability for W= 0.000000 283.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT12608.400S 2018-04-30T17:36:18.000 -19.05972 -14.47031 -14.40133 -14.37958 -10.33315 -10.30195 -10.28939 -10.26907 -10.26491 -10.25750 -10.25177 -10.22323 -10.22103 -10.21411 -10.21335 -10.21321 -10.20480 -10.20132 -10.19915 -10.17220 -7.94389 -5.90865 -5.90578 -5.89849 -1.08405 -1.07336 -1.05469 -1.01410 -0.99705 -0.98492 -0.95775 -0.90665 -0.87489 -0.82774 -0.80794 -0.79284 -0.76679 -0.74778 -0.72580 -0.68834 -0.67607 -0.64399 -0.63585 -0.62681 -0.61438 -0.59943 -0.59388 -0.58944 -0.55880 -0.55224 -0.52651 -0.51476 -0.51333 -0.49681 -0.49534 -0.47988 -0.47068 -0.45893 -0.45583 -0.45048 -0.44407 -0.43842 -0.43583 -0.42517 -0.42165 -0.41768 -0.40737 -0.40090 -0.39587 -0.39206 -0.38767 -0.38197 -0.38062 -0.37075 -0.36229 -0.36090 -0.35546 -0.35323 -0.32865 -0.30692 -0.30433 -0.29509 -0.27130 -0.26531 -0.24118 -0.24045 -0.22065 -0.21882 -0.21204 -0.20078 -0.02965 -0.02392 -0.01810 -0.00881 0.02293 0.03229 0.04320 0.06132 0.07686 0.08108 0.08703 0.09703 0.10159 0.11015 0.11234 0.11492 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1.09174 1.09883 1.11268 1.12864 1.14203 1.15270 1.15822 1.17332 1.18558 1.19116 1.20491 1.21609 1.21726 1.22712 1.25066 1.26142 1.29028 1.29684 1.31141 1.31899 1.34103 1.35661 1.35976 1.37609 1.38160 1.38476 1.39022 1.40469 1.41056 1.43667 1.45355 1.48030 1.50028 1.50375 1.51810 1.52212 1.53781 1.54188 1.57670 1.58236 1.59218 1.60161 1.63283 1.65030 1.66919 1.68214 1.68638 1.70163 1.71884 1.73094 1.73631 1.74432 1.75236 1.76021 1.76813 1.77369 1.77671 1.78897 1.79126 1.80576 1.81848 1.82859 1.83185 1.84591 1.85336 1.86863 1.88181 1.88521 1.88866 1.89351 1.90107 1.90768 1.91072 1.91529 1.92035 1.92771 1.94248 1.94623 1.95259 1.95807 1.95997 1.97027 1.97681 1.98381 1.99783 2.02153 2.03010 2.03384 2.04034 2.04801 2.06871 2.07890 2.09173 2.09240 2.09703 2.11834 2.12949 2.13776 2.14308 2.14810 2.16117 2.16497 2.17990 2.18502 2.20049 2.22018 2.23113 2.23504 2.24470 2.25922 2.26660 2.27477 2.29076 2.30354 2.31238 2.32648 2.33859 2.34650 2.35007 2.36040 2.38784 2.39845 2.40561 2.41769 2.42906 2.44840 2.45502 2.46651 2.47100 2.47569 2.48230 2.49514 2.49762 2.50849 2.51716 2.53478 2.54470 2.55781 2.57000 2.57694 2.58554 2.59027 2.59948 2.60234 2.61746 2.62040 2.63506 2.65138 2.65986 2.66869 2.68495 2.69084 2.71026 2.71295 2.72175 2.72905 2.73843 2.74270 2.75722 2.77062 2.77951 2.79082 2.80455 2.83655 2.84412 2.85464 2.86708 2.88725 2.90368 2.91738 2.92565 2.93948 2.94582 2.94928 2.98042 3.00134 3.03151 3.04863 3.06880 3.08077 3.10948 3.12731 3.14784 3.17412 3.20347 3.22628 3.23993 3.29052 3.29442 3.31224 3.31818 3.33059 3.34560 3.36581 3.40508 3.42099 3.44312 3.45312 3.45790 3.48930 3.50268 3.50864 3.82697 3.89535 3.94460 4.03454 4.04258 4.12091 4.13286 4.14239 4.16761 4.19591 4.21689 4.22998 4.28701 4.29735 4.34988 4.38888 4.41839 4.44252 4.48076 4.50833 4.51845 4.61731 4.64970 4.69722 4.82988 4.94676 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.060056 -0.515488 -0.552958 -0.641821 -0.643263 -0.564430 -0.471962 -0.500269 -0.504378 -0.061171 -0.071680 0.578143 0.189310 -0.393622 0.046287 0.659505 -0.367259 0.475394 -0.167636 0.094297 -0.120086 -0.121504 -0.114940 -0.136191 0.336515 0.350417 0.314671 0.366695 0.382089 0.373191 0.168081 0.180762 0.163327 0.157580 0.108903 0.113712 0.133210 0.199551 0.125747 0.126429 0.119621 0.125166 -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 22 23 24 25 S O O O O O N N N C C C C C C C C C C C C C C C C 0.060056 -0.515488 -0.552958 -0.641821 -0.643263 -0.214014 -0.471962 -0.185598 0.617597 0.106909 0.109082 0.578143 0.189310 -0.072714 0.046287 0.659505 -0.011434 0.475394 0.031915 0.094297 0.005662 0.004925 0.004681 -0.011025 0.336515 0.00000 273.178 19.106 340.161 8.818 11.622 236.719 287.906 32.471 411.275 13.980 6.716 307.504 -5.6506 -0.0022 -0.0012 -0.0009 2.4560 12.2381 16.2857 25.5128 30.4457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3591 25.2722 30.3661 40.2257 48.4450 71.1443 76.9842 90.5083 113.3005 121.2863 125.7789 153.6647 155.5944 173.8144 190.7619 214.0344 234.3956 252.0257 273.6316 287.2047 294.4773 304.6426 354.9731 361.1141 397.8564 403.3941 405.6530 426.1916 427.9238 440.4624 450.1625 491.8405 501.2483 520.8555 543.4093 568.3141 597.9868 612.1931 643.4453 674.9750 703.2115 727.3865 735.9096 747.1696 756.0870 786.8816 791.6369 805.8958 820.0905 832.4572 847.4221 856.0184 880.2112 893.8844 928.5916 957.8615 963.2062 971.7342 980.5648 997.4411 1028.0328 1045.3962 1060.4604 1074.5511 1092.2829 1110.0182 1139.9756 1146.8238 1174.9820 1186.5616 1197.7429 1204.4152 1208.9438 1218.6026 1220.0615 1262.0527 1268.5198 1297.8776 1307.6459 1309.2880 1316.7794 1349.6165 1372.6454 1377.0372 1386.6202 1391.1193 1398.3547 1414.3983 1461.5761 1473.8442 1477.5298 1488.1756 1500.9009 1558.3422 1580.5821 1633.8132 1638.7485 1663.7991 1672.6735 1687.4801 1714.7512 1747.5862 1838.1791 3017.5519 3043.4764 3061.1193 3095.9156 3100.2082 3140.1858 3146.1234 3177.6224 3190.3671 3194.7632 3203.9350 3219.1935 3277.8134 3476.1385 3538.4954 3612.4896 3802.8982 6.9623 7.6933 4.9361 4.9538 7.1950 6.6015 9.4800 5.7827 5.8469 4.8500 5.0888 2.5882 3.3023 1.8843 4.4546 2.7089 1.3405 6.2438 5.4657 8.7760 4.6726 4.5656 4.2877 4.5002 5.6952 1.1407 5.6258 3.3388 3.3832 4.3613 5.1661 4.6738 4.2374 5.5443 1.4324 2.7669 5.1761 5.6470 6.3643 5.1467 5.3211 4.5261 5.4228 6.0766 4.4385 6.5964 9.3757 4.1219 7.2209 1.2499 1.7413 5.1698 1.6929 4.3587 3.4638 1.7683 2.7382 1.6759 1.6223 3.4004 2.7773 2.7761 1.7682 2.7322 1.5351 1.4443 1.4178 2.4861 2.7616 1.9595 1.5333 1.1636 1.2605 1.6222 1.7998 1.5213 1.9772 1.3122 2.0517 2.2168 3.1391 1.4880 8.4328 1.6305 2.1118 2.9650 1.6815 1.5386 1.0908 1.1861 1.0677 2.6721 1.0530 2.5547 2.0516 1.1003 5.2886 4.2215 1.1077 7.4820 12.1059 7.2140 12.8133 1.0421 1.0634 1.0998 1.1000 1.0878 1.0876 1.0853 1.0961 1.0882 1.0900 1.0954 1.0942 1.0574 1.0653 1.0941 1.0786 1.0662 0.0008 0.0029 0.0027 0.0047 0.0099 0.0197 0.0331 0.0279 0.0442 0.0420 0.0474 0.0360 0.0471 0.0335 0.0955 0.0731 0.0434 0.2337 0.2411 0.4265 0.2387 0.2496 0.3183 0.3458 0.5311 0.1094 0.5454 0.3573 0.3650 0.4985 0.6168 0.6661 0.6273 0.8862 0.2492 0.5265 1.0905 1.2469 1.5525 1.3815 1.5503 1.4109 1.7303 1.9987 1.4950 2.4065 3.4618 1.5773 2.8613 0.5103 0.7368 2.2320 0.7728 2.0520 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