Gaussian 16 GINC-MILES GMALLOCI cefamandole opt 6-31G** ES64L-G16RevA.03 18-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 396.3103999999998 -2 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;10;11;3;4;5;6;7;8;9;1;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0S0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.26,-.0107,-1.9699;-4.0538,-1.4351,-.3254;1.2789,-.9094,2.208;5.7894,.7952,.908;5.3534,-1.0177,-.4033;-1.4949,-1.8937,1.1858;-3.6627,-2.8384,-1.0582;-5.0832,-.7719,-1.1028;-4.2105,-1.678,1.0962;2.8245,-.9194,.4258;-.1773,-1.2521,-.6121;2.373,-1.4619,-.8564;2.9275,1.1855,-.7097;3.535,.3387,.4312;1.0715,-1.871,-.1474;1.6751,-1.2023,1.103;3.9322,2.1212,-1.3898;1.7414,2.0184,-.195;4.9685,-.0578,.2478;-1.3732,-1.3179,.1068;-2.5152,-.6046,-.591;-2.6954,.8239,-.1388;-3.2012,1.7599,-1.0275;-2.3517,1.1752,1.1573;-3.3674,3.0803,-.6096;-2.518,2.4955,1.5752;-3.0258,3.448,.6917;-.2163,-.7467,-1.4857;2.8847,-2.3038,-1.3227;3.4543,.9031,1.3602;.6786,-2.8867,-.1933;4.5043,2.654,-.6302;4.6101,1.5364,-2.0115;3.397,2.8389,-2.0115;1.7427,2.0175,.895;1.8319,3.0423,-.5576;.809,1.5856,-.5576;-2.1051,-.5226,-1.5976;-3.4649,1.4614,-2.0421;-1.9557,.4227,1.8393;-3.7642,3.8247,-1.2999;-2.2511,2.7829,2.5922;-3.1557,4.4798,1.0182; g16 Output=mol.log NProcShared=52 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 cefamandole opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 2 3 4 5 6 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 20 21 21 22 22 23 23 24 24 25 25 26 26 27 12 13 7 8 9 21 16 19 19 20 12 14 16 15 20 28 15 29 14 17 18 19 30 16 31 32 33 34 35 36 37 21 22 38 23 24 25 39 26 40 27 41 27 42 43 1.8327 1.8613 1.6307 1.4505 1.4507 1.7685 1.2099 1.3555 1.2221 1.2291 1.4636 1.4449 1.3637 1.4692 1.3969 1.01 1.5375 1.09 1.5452 1.5322 1.538 1.4986 1.09 1.5411 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.5165 1.5092 1.09 1.3863 1.3862 1.3949 1.09 1.3948 1.09 1.3947 1.09 1.3949 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 12 7 7 7 8 8 9 12 12 14 15 15 20 1 1 1 10 10 15 1 1 1 14 14 17 10 10 10 13 13 19 11 11 11 12 12 16 3 3 10 13 13 13 32 32 33 13 13 13 35 35 36 4 4 5 6 6 11 2 2 2 20 20 22 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 2 2 2 2 2 2 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 8 9 21 9 21 21 14 16 16 20 28 28 10 15 29 15 29 29 14 17 18 17 18 18 13 19 30 19 30 30 12 16 31 16 31 31 10 15 15 32 33 34 33 34 34 35 36 37 36 37 37 5 14 14 11 21 21 20 22 38 22 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 26 43 43 94.3253 108.8342 108.795 97.3525 121.676 108.798 108.6496 118.5359 95.6319 126.3866 123.0295 121.146 115.8245 104.9389 116.0198 112.3726 87.4654 121.084 112.9001 106.7794 109.0933 107.34 113.8663 110.6631 108.8763 106.3249 103.8596 114.6849 115.512 108.4471 108.1872 117.489 114.0018 94.1774 85.8223 122.251 125.4279 132.7907 135.8751 90.9865 109.4713 109.4714 109.4713 109.4708 109.4712 109.4714 109.4711 109.4713 109.4714 109.4712 109.471 109.4713 124.2663 110.6832 125.0503 123.962 123.3488 112.6886 111.4174 107.1951 120.0903 113.4065 100.1916 104.5034 119.3791 119.3704 121.2505 119.3769 120.0074 120.6157 119.3722 120.0088 120.6189 119.9933 120.009 119.9977 120.0008 119.997 120.0022 120.0064 119.9916 120.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 13 13 13 12 12 12 7 7 7 8 8 8 9 9 9 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 28 28 28 15 15 28 28 1 1 1 10 10 10 29 29 29 1 1 1 17 17 17 18 18 18 1 1 1 14 14 14 18 18 18 1 1 1 14 14 14 17 17 17 10 10 13 13 30 30 11 11 12 12 31 31 6 6 6 11 11 11 2 2 20 20 38 38 21 21 24 24 21 21 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 12 12 12 13 13 13 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 20 20 20 20 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 10 15 29 14 17 18 20 22 38 20 22 38 20 22 38 1 15 29 1 15 29 13 19 30 13 19 30 3 15 3 15 12 16 31 12 16 31 6 21 6 21 11 16 31 11 16 31 11 16 31 10 19 30 10 19 30 10 19 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 4 5 4 5 4 5 3 10 3 10 3 10 2 22 38 2 22 38 23 24 23 24 23 24 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 43 3.7456 98.2946 -129.7005 13.4394 136.9144 -105.2628 -62.5705 172.8139 53.978 -175.3864 59.998 -58.8378 50.1605 -74.4551 166.7091 -23.2227 -139.4965 105.1548 113.8451 -2.4287 -117.7774 33.9658 -88.3453 153.8009 -88.6813 149.0076 31.1538 -171.4364 2.421 -39.4504 134.407 -166.4239 -68.2726 63.6986 13.576 111.7272 -116.3016 -0.0024 -179.7568 179.9978 0.2434 11.6905 -103.2545 126.8669 117.0894 2.1443 -127.7342 -120.0691 124.9859 -4.8927 -26.8723 87.7321 -150.6826 -147.3369 -32.7325 88.8528 89.6414 -155.7541 -34.1688 -166.1704 -46.1708 73.8295 -47.0132 72.9864 -167.0133 76.9785 -163.0218 -43.0216 129.9255 -110.0745 9.9257 13.7592 133.7592 -106.2405 -112.1106 7.8894 127.8896 -147.1382 32.7308 96.8512 -83.2798 -24.8737 154.9953 52.9245 -120.5996 171.2246 -2.2996 -61.5707 124.9051 -34.7781 86.2744 -162.9267 144.9781 -93.9695 16.8294 -86.618 93.3961 149.9823 -30.0035 41.855 -138.1308 -179.9829 0.017 0.0026 -179.9974 179.9883 -0.0118 0.0028 -179.9973 -0.0043 179.9957 179.9958 -0.0042 -0.0065 179.9936 179.9936 -0.0063 0.0006 -179.9996 -179.9994 0.0004 0.0048 -179.995 -179.9953 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 43 1.00e+00 60 F Berny optimization. local minimum Step number 82 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00225 0.00285 0.00355 0.00394 0.00572 0.00657 0.00708 0.00806 0.01115 0.01381 0.01811 0.02129 0.02155 0.02158 0.02162 0.02170 0.02184 0.02218 0.02242 0.02298 0.03181 0.03316 0.03623 0.04095 0.04226 0.04515 0.04758 0.04820 0.05155 0.05277 0.05452 0.05519 0.05582 0.05607 0.05800 0.06190 0.06376 0.06883 0.07329 0.07364 0.07806 0.08874 0.10733 0.11001 0.11499 0.12096 0.12643 0.15081 0.15148 0.15707 0.15793 0.15915 0.15955 0.15989 0.15996 0.16000 0.16030 0.16185 0.16249 0.16407 0.17119 0.17736 0.19753 0.20510 0.21054 0.21602 0.21803 0.22043 0.22457 0.22927 0.23177 0.23720 0.24528 0.24718 0.25061 0.25889 0.26671 0.27193 0.27745 0.28447 0.29243 0.30239 0.30468 0.31382 0.32077 0.32559 0.34434 0.34692 0.34762 0.34798 0.34805 0.34812 0.34813 0.34819 0.34831 0.34842 0.34879 0.34889 0.34933 0.35036 0.35267 0.35485 0.37059 0.38230 0.42201 0.42266 0.43891 0.44050 0.46343 0.46441 0.47149 0.47650 0.48483 0.49698 0.52730 0.64315 0.73937 0.86534 0.92113 0.95861 0.96822 1.03592 -4.06970007e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3.49443 3.58356 2.83846 2.80865 2.81478 3.52060 2.29622 2.37437 2.37835 2.32452 2.76013 2.75397 2.61268 2.70113 2.57544 1.92988 2.96280 2.05604 2.98428 2.89707 2.90511 2.95440 2.06514 2.94355 2.06416 2.06785 2.06217 2.06799 2.07262 2.06751 2.06527 2.91883 2.85048 2.06978 2.64601 2.65142 2.63954 2.05394 2.63461 2.04841 2.63707 2.05250 2.64193 2.05281 2.05245 1.64482 1.96955 1.97891 1.80842 1.99598 1.83341 1.85646 2.04488 1.64877 2.27693 2.12179 2.10534 2.04900 1.82680 2.08220 1.91433 1.53989 2.00668 2.05151 1.83694 1.89678 1.90308 1.97699 1.92644 1.92054 1.84559 1.94893 1.88991 1.98170 1.89682 1.89814 2.11735 2.06499 1.88028 1.46310 1.94928 1.96297 2.31098 2.37513 1.59683 1.91262 1.94046 1.93131 1.89039 1.89019 1.89770 1.91392 1.93817 1.95173 1.88410 1.88622 1.88768 2.24558 2.00585 2.03138 2.14799 2.12075 2.01256 1.97195 1.94850 1.78641 1.97463 1.86065 1.90890 2.09285 2.11858 2.07160 2.10928 2.08550 2.08841 2.10401 2.08224 2.09691 2.09476 2.09015 2.09828 2.09989 2.08871 2.09458 2.08683 2.09848 2.09787 0.16435 1.84563 -1.99740 0.19186 2.31473 -1.87488 -1.09910 2.93496 0.89493 3.11401 0.86489 -1.17514 0.99153 -1.25759 2.98556 -0.55378 -2.64591 1.54755 1.89844 -0.19369 -2.28342 0.71580 -1.44763 2.74621 -1.44056 2.67920 0.58985 -2.92531 0.19494 -0.62238 2.49787 2.22827 -2.29818 -0.04830 -0.78263 0.97411 -3.05919 0.00752 3.08412 3.02246 -0.18413 0.41065 -1.67530 2.65731 2.25812 0.17216 -1.77841 -1.97596 2.22128 0.27070 -0.49684 1.64587 -2.52256 -2.56668 -0.42397 1.69079 1.55414 -2.58634 -0.47158 -3.08263 -0.99344 1.11733 -1.04773 1.04146 -3.13095 1.11786 -3.07613 -0.96536 -3.08078 -1.00000 1.11039 1.19266 -3.00974 -0.89935 -1.00194 1.07884 -3.09395 -2.56258 0.60584 1.63592 -1.47885 -0.47809 2.69032 0.80092 -2.31795 2.93691 -0.18196 -1.40991 1.75441 -2.39054 -0.15497 1.94389 0.81494 3.05051 -1.13381 -1.91389 1.20831 2.12159 -1.03938 0.05047 -3.11051 3.12537 -0.01853 0.00264 -3.14125 -3.12309 0.01106 -0.00065 3.13349 -0.00263 3.13921 3.14127 -0.00008 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1.64877 2.27693 2.12179 2.10534 2.04900 1.82680 2.08220 1.91433 1.53989 2.00668 2.05151 1.83694 1.89678 1.90308 1.97699 1.92644 1.92054 1.84559 1.94893 1.88991 1.98170 1.89682 1.89814 2.11735 2.06499 1.88028 1.46310 1.94928 1.96297 2.31098 2.37513 1.59683 1.91262 1.94046 1.93131 1.89039 1.89019 1.89770 1.91392 1.93817 1.95173 1.88409 1.88622 1.88768 2.24558 2.00585 2.03138 2.14799 2.12075 2.01256 1.97195 1.94850 1.78641 1.97463 1.86065 1.90890 2.09285 2.11858 2.07160 2.10928 2.08550 2.08841 2.10401 2.08224 2.09691 2.09476 2.09015 2.09828 2.09989 2.08871 2.09458 2.08683 2.09848 2.09787 0.16435 1.84563 -1.99740 0.19187 2.31474 -1.87487 -1.09910 2.93497 0.89494 3.11401 0.86490 -1.17513 0.99153 -1.25759 2.98557 -0.55378 -2.64591 1.54755 1.89844 -0.19368 -2.28341 0.71580 -1.44764 2.74621 -1.44056 2.67920 0.58985 -2.92531 0.19494 -0.62238 2.49787 2.22827 -2.29818 -0.04830 -0.78263 0.97411 -3.05920 0.00752 3.08411 3.02246 -0.18413 0.41065 -1.67530 2.65731 2.25811 0.17216 -1.77841 -1.97596 2.22127 0.27070 -0.49684 1.64587 -2.52256 -2.56668 -0.42397 1.69079 1.55414 -2.58634 -0.47158 -3.08263 -0.99344 1.11733 -1.04773 1.04147 -3.13095 1.11787 -3.07612 -0.96536 -3.08078 -1.00000 1.11039 1.19266 -3.00974 -0.89935 -1.00194 1.07884 -3.09395 -2.56260 0.60582 1.63590 -1.47887 -0.47811 2.69030 0.80093 -2.31794 2.93691 -0.18196 -1.40991 1.75441 -2.39054 -0.15497 1.94389 0.81494 3.05051 -1.13382 -1.91389 1.20832 2.12159 -1.03938 0.05047 -3.11051 3.12537 -0.01853 0.00264 -3.14125 -3.12309 0.01105 -0.00065 3.13349 -0.00263 3.13921 3.14127 -0.00008 -0.00136 -3.14153 -3.13544 0.00757 0.00059 3.14117 -3.14125 -0.00067 0.00139 -3.13919 3.14156 0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000050 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.345610e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 2 3 4 5 6 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 20 21 21 22 22 23 23 24 24 25 25 26 26 27 12 13 7 8 9 21 16 19 19 20 12 14 16 15 20 28 15 29 14 17 18 19 30 16 31 32 33 34 35 36 37 21 22 38 23 24 25 39 26 40 27 41 27 42 43 1.8492 1.8963 1.502 1.4863 1.4895 1.863 1.2151 1.2565 1.2586 1.2301 1.4606 1.4573 1.3826 1.4294 1.3629 1.0212 1.5678 1.088 1.5792 1.5331 1.5373 1.5634 1.0928 1.5577 1.0923 1.0943 1.0913 1.0943 1.0968 1.0941 1.0929 1.5446 1.5084 1.0953 1.4002 1.4031 1.3968 1.0869 1.3942 1.084 1.3955 1.0861 1.398 1.0863 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 12 7 7 7 8 8 9 12 12 14 15 15 20 1 1 1 10 10 15 1 1 1 14 14 17 10 10 10 13 13 19 11 11 11 12 12 16 3 3 10 13 13 13 32 32 33 13 13 13 35 35 36 4 4 5 6 6 11 2 2 2 20 20 22 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 2 2 2 2 2 2 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 8 9 21 9 21 21 14 16 16 20 28 28 10 15 29 15 29 29 14 17 18 17 18 18 13 19 30 19 30 30 12 16 31 16 31 31 10 15 15 32 33 34 33 34 34 35 36 37 36 37 37 5 14 14 11 21 21 20 22 38 22 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 26 43 43 94.2411 112.8468 113.3833 103.615 114.3611 105.0469 106.3674 117.163 94.4676 130.4584 121.5696 120.6269 117.3993 104.6679 119.301 109.6833 88.2289 114.9745 117.5431 105.2489 108.6776 109.0387 113.2733 110.377 110.0387 105.7445 111.6653 108.2839 113.543 108.6795 108.7555 121.3151 118.3154 107.7321 83.8297 111.6852 112.4698 132.4096 136.0848 91.4917 109.5849 111.1803 110.6561 108.3112 108.2997 108.7302 109.6594 111.0492 111.8257 107.9507 108.0723 108.156 128.6623 114.927 116.3893 123.0708 121.5102 115.3114 112.9845 111.6408 102.3539 113.1381 106.6074 109.3716 119.9113 121.3859 118.6937 120.8526 119.4901 119.6572 120.5511 119.3034 120.1442 120.0208 119.7567 120.2225 120.3151 119.674 120.0109 119.5665 120.2342 120.1992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 13 13 13 12 12 12 7 7 7 8 8 8 9 9 9 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 28 28 28 15 15 28 28 1 1 1 10 10 10 29 29 29 1 1 1 17 17 17 18 18 18 1 1 1 14 14 14 18 18 18 1 1 1 14 14 14 17 17 17 10 10 13 13 30 30 11 11 12 12 31 31 6 6 6 11 11 11 2 2 20 20 38 38 21 21 24 24 21 21 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 12 12 12 13 13 13 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 20 20 20 20 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 10 15 29 14 17 18 20 22 38 20 22 38 20 22 38 1 15 29 1 15 29 13 19 30 13 19 30 3 15 3 15 12 16 31 12 16 31 6 21 6 21 11 16 31 11 16 31 11 16 31 10 19 30 10 19 30 10 19 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 4 5 4 5 4 5 3 10 3 10 3 10 2 22 38 2 22 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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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.3103999999998 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0.028414637 -0.016183992 0.014300354 0.001457742 0.001278205 0.000922546 0.004680804 0.002873367 -0.000111701 0.001590241 0.001079130 -0.002849918 -0.004475340 0.004372000 0.002133743 -0.004310255 0.002520292 0.002044143 -0.003277862 0.005122984 0.004864016 -0.027102177 -0.008572958 -0.013101442 0.000761567 0.001013321 0.002961834 -0.001714608 0.003269245 -0.002667791 0.001066912 -0.001745402 0.001446982 -0.000444287 -0.000507205 -0.002310344 0.000391757 -0.002354838 -0.000869296 0.146051570 0.024142733 2 -2052.07495402 PT240952S 2021-10-18T05:06:46.000 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 43 S S O O O O O O O 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 0.032706 1.117722 -0.521851 -0.747120 -0.602442 -0.549222 -0.781969 -0.579991 -0.577422 -0.412135 -0.563536 -0.058774 -0.114065 -0.005953 -0.016777 0.603122 -0.309965 -0.314743 0.535005 0.626237 -0.407004 0.049945 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0.83050 0.83130 0.83681 0.83962 0.84491 0.85498 0.85755 0.86697 0.86941 0.87354 0.88533 0.89270 0.90056 0.90129 0.90931 0.91003 0.91681 0.92150 0.93288 0.94106 0.94339 0.94653 0.96170 0.96344 0.96584 0.97423 0.98606 0.99098 0.99756 1.00451 1.01797 1.02473 1.02582 1.03910 1.04594 1.06322 1.06379 1.06959 1.07434 1.08152 1.08940 1.09708 1.11061 1.11867 1.12191 1.13308 1.14233 1.15087 1.15246 1.15779 1.16734 1.18606 1.20742 1.21318 1.21945 1.23343 1.24891 1.25847 1.26744 1.27868 1.29246 1.30710 1.31366 1.33571 1.34696 1.35934 1.36143 1.38715 1.39848 1.40586 1.41592 1.42302 1.42668 1.43081 1.44235 1.45343 1.47347 1.48691 1.50410 1.51253 1.53117 1.55524 1.56961 1.57591 1.60852 1.61708 1.63442 1.64633 1.66130 1.68567 1.70646 1.72180 1.73203 1.73371 1.75137 1.75937 1.76171 1.76288 1.77951 1.78754 1.79662 1.80073 1.81130 1.81939 1.82436 1.82879 1.83239 1.83611 1.84249 1.84977 1.85476 1.86241 1.86701 1.87423 1.87949 1.88529 1.88732 1.88912 1.89666 1.90129 1.90774 1.91183 1.92067 1.92830 1.93829 1.94103 1.94913 1.96201 1.96416 1.97564 1.98425 1.99752 2.00153 2.01050 2.01137 2.01661 2.02109 2.03253 2.04532 2.05003 2.05532 2.06025 2.06387 2.07124 2.09367 2.10421 2.11112 2.12029 2.13594 2.13784 2.14718 2.15483 2.16331 2.16883 2.17694 2.18819 2.20865 2.23669 2.24720 2.25188 2.25563 2.27672 2.28795 2.29054 2.30958 2.31847 2.32499 2.34080 2.34259 2.37257 2.37768 2.38546 2.39842 2.41622 2.41833 2.43430 2.45084 2.45206 2.46116 2.47797 2.48152 2.49576 2.49947 2.50621 2.51382 2.53032 2.53988 2.55470 2.56254 2.56570 2.58298 2.58671 2.59405 2.60490 2.60990 2.61660 2.64459 2.64826 2.65433 2.67053 2.67450 2.68959 2.70475 2.72013 2.72626 2.74355 2.74588 2.75511 2.75896 2.76329 2.77366 2.79226 2.80884 2.81945 2.83935 2.84269 2.85081 2.86925 2.88586 2.89655 2.89993 2.90594 2.92096 2.93568 2.96426 2.98671 2.98870 3.02547 3.05118 3.06070 3.06732 3.08430 3.15854 3.17185 3.19938 3.20593 3.22052 3.24190 3.24566 3.25750 3.34143 3.34469 3.39341 3.41714 3.43361 3.44168 3.44955 3.46780 3.48229 3.50706 3.51408 3.54788 3.89611 3.90423 3.92203 3.93877 3.96763 3.97505 4.08316 4.13804 4.14019 4.16761 4.18266 4.19880 4.24310 4.27553 4.32953 4.38298 4.40340 4.43688 4.45410 4.49073 4.51475 4.56111 4.59098 4.62786 4.73022 4.79900 4.84479 4.93424 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S S O O O O O O O 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 0.008321 1.120528 -0.538671 -0.661734 -0.649321 -0.557437 -0.652264 -0.619113 -0.623932 -0.416454 -0.521253 -0.045763 -0.116946 -0.002071 -0.037365 0.573261 -0.301870 -0.301006 0.534380 0.603210 -0.475014 0.148261 -0.141871 -0.097264 -0.103334 -0.113560 -0.099958 0.309983 0.148605 0.111310 0.158792 0.117326 0.119709 0.108322 0.114228 0.114504 0.113625 0.173490 0.098521 0.099742 0.100447 0.099921 0.099711 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.0669 2.4904 4.6721 14.0987 -340.3873 -195.2979 -206.3349 33.1640 -40.7409 4.3128 -93.0473 52.0421 41.0051 33.1640 -40.7409 4.3128 -886.9986 -181.9604 116.4493 -123.8184 101.5075 42.0667 52.6053 -93.8605 34.5840 -19.2220 -19942.1593 -1721.1069 -2487.3862 2136.5034 -219.1026 1017.0289 -59.0534 633.5525 -28.3328 -3018.9571 -2980.6838 -740.8668 137.8701 85.0118 413.2161 0 -2052.074954 8.951E-9 1.011E-6 -69.1783799,38.6920599,30.48632,24.6566371,-30.2898467,3.2064361 C01 [X(C16H16N2O7S2)] -4.542353 2.4128896 1.1279623 0.000000101 0.000000363 -0.000000327 0.000000489 0.000002325 -0.000000472 0.000000219 -0.000001567 0.000002056 -0.000000687 -0.000002175 0.000000927 -0.000000884 -0.000002005 -0.000000293 -0.000000725 -0.000001155 -0.000000431 0.000000741 0.000001692 0.000000345 0.000001073 0.000002492 -0.000000501 0.000000123 0.000001596 -0.000001653 0.000000000 -0.000001502 0.000000907 -0.000000140 -0.000000394 0.000000136 -0.000000697 -0.000001219 -0.000000599 0.000000161 -0.000000032 0.000000786 -0.000000072 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0.000000207 0.000000649 -0.000000151 -0.000001023 0.000000531 -0.000002982 -0.000000590 0.000000571 -0.000001996 396.3103999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;10;11;3;4;5;6;7;8;9;1;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0S0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2086,-.8891,-1.4383;-2.3352,.7681,-1.7408;2.6299,2.4191,1.2601;6.5983,-.7966,.1396;4.83,-2.0841,.7346;-1.4572,.3214,2.0271;-1.024,1.2947,-2.2503;-3.507,1.4148,-2.387;-2.3992,-.7195,-1.7004;3.2325,.1793,.7368;-.0061,.7819,.3293;2.1315,-.7201,.4016;3.8777,-.002,-1.5908;4.4161,.1271,-.1118;1.1493,.3246,1.0357;2.4089,1.2406,1.0635;4.7933,-.8314,-2.4985;3.6515,1.3905,-2.2016;5.3758,-1.0338,.3069;-1.2477,.7407,.8898;-2.3806,1.3438,.0304;-3.7483,1.1612,.6398;-4.5402,2.2799,.9259;-4.2634,-.1157,.9098;-5.8172,2.1327,1.4724;-5.5386,-.2651,1.4531;-6.3206,.8584,1.7374;.0565,1.0453,-.6554;2.1856,-1.7042,.8626;4.9494,1.0761,-.0151;.8301,.0231,2.0359;5.7813,-.3637,-2.5487;4.9134,-1.8463,-2.116;4.3862,-.8841,-3.513;4.6169,1.8887,-2.3521;3.1547,1.3173,-3.1736;3.0404,2.024,-1.5537;-2.1654,2.4135,-.0653;-4.1542,3.2751,.7215;-3.6617,-.9889,.6852;-6.4155,3.0128,1.6894;-5.9233,-1.2604,1.6565;-7.3129,.7399,2.1626; Gaussian 16 GINC-MILES GMALLOCI cefamandole opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.3103999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;10;11;3;4;5;6;7;8;9;1;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0S0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2086,-.8891,-1.4383;-2.3352,.7681,-1.7408;2.6299,2.4191,1.2601;6.5983,-.7966,.1396;4.83,-2.0841,.7346;-1.4572,.3214,2.0271;-1.024,1.2947,-2.2503;-3.507,1.4148,-2.387;-2.3992,-.7195,-1.7004;3.2325,.1793,.7368;-.0061,.7819,.3293;2.1315,-.7201,.4016;3.8777,-.002,-1.5908;4.4161,.1271,-.1118;1.1493,.3246,1.0357;2.4089,1.2406,1.0635;4.7933,-.8314,-2.4985;3.6515,1.3905,-2.2016;5.3758,-1.0338,.3069;-1.2477,.7407,.8899;-2.3806,1.3438,.0304;-3.7483,1.1612,.6398;-4.5402,2.2799,.9259;-4.2634,-.1157,.9098;-5.8172,2.1327,1.4724;-5.5386,-.2651,1.4531;-6.3206,.8584,1.7374;.0565,1.0453,-.6554;2.1856,-1.7042,.8626;4.9494,1.0761,-.0151;.8301,.0231,2.0359;5.7813,-.3637,-2.5487;4.9134,-1.8463,-2.116;4.3862,-.8841,-3.513;4.6169,1.8887,-2.3521;3.1547,1.3173,-3.1736;3.0404,2.024,-1.5537;-2.1654,2.4135,-.0653;-4.1542,3.2751,.7215;-3.6617,-.9889,.6852;-6.4155,3.0128,1.6894;-5.9233,-1.2604,1.6565;-7.3129,.7399,2.1626; cefamandole opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 2 3 4 5 6 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 20 21 21 22 22 23 23 24 24 25 25 26 26 27 12 13 7 8 9 21 16 19 19 20 12 14 16 15 20 28 15 29 14 17 18 19 30 16 31 32 33 34 35 36 37 21 22 38 23 24 25 39 26 40 27 41 27 42 43 1.8492 1.8963 1.502 1.4863 1.4895 1.863 1.2151 1.2565 1.2586 1.2301 1.4606 1.4573 1.3826 1.4294 1.3629 1.0212 1.5678 1.088 1.5792 1.5331 1.5373 1.5634 1.0928 1.5577 1.0923 1.0943 1.0913 1.0943 1.0968 1.0941 1.0929 1.5446 1.5084 1.0953 1.4002 1.4031 1.3968 1.0869 1.3942 1.084 1.3955 1.0861 1.398 1.0863 1.0861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 12 7 7 7 8 8 9 12 12 14 15 15 20 1 1 1 10 10 15 1 1 1 14 14 17 10 10 10 13 13 19 11 11 11 12 12 16 3 3 10 13 13 13 32 32 33 13 13 13 35 35 36 4 4 5 6 6 11 2 2 2 20 20 22 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 2 2 2 2 2 2 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 8 9 21 9 21 21 14 16 16 20 28 28 10 15 29 15 29 29 14 17 18 17 18 18 13 19 30 19 30 30 12 16 31 16 31 31 10 15 15 32 33 34 33 34 34 35 36 37 36 37 37 5 14 14 11 21 21 20 22 38 22 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 26 43 43 94.2411 112.8468 113.3833 103.615 114.3611 105.0469 106.3674 117.163 94.4676 130.4584 121.5696 120.6269 117.3993 104.6679 119.301 109.6833 88.2289 114.9745 117.5431 105.2489 108.6776 109.0387 113.2733 110.377 110.0387 105.7445 111.6653 108.2839 113.543 108.6795 108.7555 121.3151 118.3154 107.7321 83.8297 111.6852 112.4698 132.4096 136.0848 91.4917 109.5849 111.1803 110.6561 108.3112 108.2997 108.7302 109.6594 111.0492 111.8257 107.9507 108.0723 108.156 128.6623 114.927 116.3893 123.0708 121.5102 115.3114 112.9845 111.6408 102.3539 113.1381 106.6074 109.3716 119.9113 121.3859 118.6937 120.8526 119.4901 119.6572 120.5511 119.3034 120.1442 120.0208 119.7567 120.2225 120.3151 119.674 120.0109 119.5665 120.2342 120.1992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 13 13 13 12 12 12 7 7 7 8 8 8 9 9 9 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 28 28 28 15 15 28 28 1 1 1 10 10 10 29 29 29 1 1 1 17 17 17 18 18 18 1 1 1 14 14 14 18 18 18 1 1 1 14 14 14 17 17 17 10 10 13 13 30 30 11 11 12 12 31 31 6 6 6 11 11 11 2 2 20 20 38 38 21 21 24 24 21 21 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 12 12 12 13 13 13 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 20 20 20 20 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 10 15 29 14 17 18 20 22 38 20 22 38 20 22 38 1 15 29 1 15 29 13 19 30 13 19 30 3 15 3 15 12 16 31 12 16 31 6 21 6 21 11 16 31 11 16 31 11 16 31 10 19 30 10 19 30 10 19 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 4 5 4 5 4 5 3 10 3 10 3 10 2 22 38 2 22 38 23 24 23 24 23 24 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 43 9.4166 105.7467 -114.4426 10.9928 132.6245 -107.4226 -62.9741 168.161 51.2759 178.4196 49.5547 -67.3304 56.8103 -72.0546 171.0602 -31.7294 -151.5993 88.6679 108.7726 -11.0974 -130.8301 41.012 -82.9434 157.346 -82.5379 153.5067 33.7961 -167.6077 11.1693 -35.6595 143.1175 127.6704 -131.6759 -2.7673 -44.8412 55.8125 -175.2789 0.4309 176.7068 173.1742 -10.5499 23.5287 -95.9876 152.2529 129.3805 9.8643 -101.8953 -113.214 127.2698 15.5102 -28.4667 94.3013 -144.5319 -147.0597 -24.2916 96.8751 89.0456 -148.1863 -27.0196 -176.6219 -56.9199 64.0182 -60.0306 59.6715 -179.3905 64.0488 -176.2491 -55.311 -176.5159 -57.296 63.6209 68.3345 -172.4456 -51.5287 -57.4072 61.8127 -177.2704 -146.8248 34.712 93.7315 -84.7317 -27.3926 154.1442 45.8896 -132.8085 168.2725 -10.4256 -80.7819 100.52 -136.9678 -8.879 111.3769 46.6927 174.7815 -64.9627 -109.6579 69.2313 121.5584 -59.5523 2.8918 -178.219 179.0705 -1.0615 0.1514 -179.9806 -178.9397 0.6334 -0.0373 179.5358 -0.1507 179.8634 179.9815 -0.0044 -0.0777 -179.9966 -179.6472 0.4339 0.0336 179.9757 -179.9806 -0.0385 0.0796 -179.8625 179.9982 0.0561 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00132 0.00212 0.00269 0.00307 0.00399 0.00440 0.00483 0.00595 0.00648 0.01115 0.01247 0.01398 0.01675 0.01726 0.01778 0.02100 0.02317 0.02344 0.02484 0.02670 0.02794 0.02860 0.02967 0.03496 0.03576 0.03889 0.04017 0.04174 0.04454 0.04489 0.04523 0.04600 0.04622 0.04736 0.04845 0.05005 0.05480 0.05537 0.05815 0.06217 0.06448 0.07604 0.07722 0.08290 0.09731 0.10096 0.10840 0.11424 0.11943 0.12157 0.12223 0.12337 0.12397 0.12643 0.12837 0.13439 0.13556 0.13876 0.14278 0.14311 0.14753 0.15264 0.15511 0.16234 0.16370 0.17312 0.17420 0.17916 0.18415 0.18925 0.18973 0.19331 0.19498 0.19870 0.20302 0.21010 0.21918 0.22614 0.23197 0.23954 0.25422 0.26194 0.27046 0.27337 0.28990 0.29550 0.30538 0.30785 0.32681 0.33370 0.33502 0.33835 0.33905 0.34032 0.34178 0.34215 0.34382 0.34643 0.34699 0.35043 0.35329 0.35701 0.35917 0.35951 0.36155 0.36718 0.38229 0.40365 0.41598 0.41985 0.45410 0.46861 0.47125 0.48175 0.48457 0.50943 0.51671 0.54194 0.58144 0.59705 0.75608 0.80247 0.83679 Angle between quadratic step and forces= 78.17 degrees. 1 2 0.00001990 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3.49443 3.58356 2.83846 2.80865 2.81478 3.52060 2.29622 2.37437 2.37835 2.32452 2.76013 2.75397 2.61268 2.70113 2.57544 1.92988 2.96280 2.05604 2.98428 2.89707 2.90511 2.95440 2.06514 2.94355 2.06416 2.06785 2.06217 2.06799 2.07262 2.06751 2.06527 2.91883 2.85048 2.06978 2.64601 2.65142 2.63954 2.05394 2.63461 2.04841 2.63707 2.05250 2.64193 2.05281 2.05245 1.64482 1.96955 1.97891 1.80842 1.99598 1.83341 1.85646 2.04488 1.64877 2.27693 2.12179 2.10534 2.04900 1.82680 2.08220 1.91433 1.53989 2.00668 2.05151 1.83694 1.89678 1.90308 1.97699 1.92644 1.92054 1.84559 1.94893 1.88991 1.98170 1.89682 1.89814 2.11735 2.06499 1.88028 1.46310 1.94928 1.96297 2.31098 2.37513 1.59683 1.91262 1.94046 1.93131 1.89039 1.89019 1.89770 1.91392 1.93817 1.95173 1.88410 1.88622 1.88768 2.24558 2.00585 2.03138 2.14799 2.12075 2.01256 1.97195 1.94850 1.78641 1.97463 1.86065 1.90890 2.09285 2.11858 2.07160 2.10928 2.08550 2.08841 2.10401 2.08224 2.09691 2.09476 2.09015 2.09828 2.09989 2.08871 2.09458 2.08683 2.09848 2.09787 0.16435 1.84563 -1.99740 0.19186 2.31473 -1.87488 -1.09910 2.93496 0.89493 3.11401 0.86489 -1.17514 0.99153 -1.25759 2.98556 -0.55378 -2.64591 1.54755 1.89844 -0.19369 -2.28342 0.71580 -1.44763 2.74621 -1.44056 2.67920 0.58985 -2.92531 0.19494 -0.62238 2.49787 2.22827 -2.29818 -0.04830 -0.78263 0.97411 -3.05919 0.00752 3.08412 3.02246 -0.18413 0.41065 -1.67530 2.65731 2.25812 0.17216 -1.77841 -1.97596 2.22128 0.27070 -0.49684 1.64587 -2.52256 -2.56668 -0.42397 1.69079 1.55414 -2.58634 -0.47158 -3.08263 -0.99344 1.11733 -1.04773 1.04146 -3.13095 1.11786 -3.07613 -0.96536 -3.08078 -1.00000 1.11039 1.19266 -3.00974 -0.89935 -1.00194 1.07884 -3.09395 -2.56258 0.60584 1.63592 -1.47885 -0.47809 2.69032 0.80092 -2.31795 2.93691 -0.18196 -1.40991 1.75441 -2.39054 -0.15497 1.94389 0.81494 3.05051 -1.13381 -1.91389 1.20831 2.12159 -1.03938 0.05047 -3.11051 3.12537 -0.01853 0.00264 -3.14125 -3.12309 0.01106 -0.00065 3.13349 -0.00263 3.13921 3.14127 -0.00008 -0.00136 -3.14153 -3.13544 0.00757 0.00059 3.14117 -3.14125 -0.00067 0.00139 -3.13919 3.14156 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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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10.000939 9.061643 9.077672 9.275797 8.165249 7.681679 3.791844 4.292539 0.000000 9.969043 5.783963 9.074982 13.648191 12.383521 5.651791 6.895035 5.256337 6.446056 10.100468 6.921457 9.415126 11.215945 11.353178 8.054837 9.022272 12.567960 10.913980 12.542799 5.701536 4.671003 3.412368 2.153281 3.876470 1.086135 3.401396 2.157058 7.159257 9.844394 11.654019 7.845863 13.346324 12.900988 12.606645 11.803010 10.867924 10.045375 4.636970 2.473660 4.960423 0.000000 8.708776 5.341486 9.319495 12.621688 10.824138 4.752416 6.767219 5.417108 4.897026 9.313779 6.398838 8.169869 10.401309 10.580888 7.274575 8.719592 11.501922 10.657788 11.381708 5.143281 4.687965 3.410062 3.870448 2.150191 3.399732 1.086301 2.157263 6.813122 8.159733 11.245818 6.884787 12.469400 11.489516 11.539141 11.708198 10.601154 10.071806 5.530274 4.957342 2.476329 4.301631 0.000000 10.309198 6.325829 10.123932 14.141324 12.548537 5.872257 7.702793 5.969862 6.418566 10.656125 7.533403 9.717555 11.826587 11.963233 8.547074 9.796529 13.067399 11.818967 12.945852 6.197332 5.407334 3.899146 3.404239 3.406107 2.157160 2.159104 1.086108 7.895724 9.893727 12.458729 8.175558 13.959743 13.209034 13.104227 12.807187 11.763513 11.074851 5.853359 4.299055 4.301575 2.489086 2.487698 0.000000 0.4182424 0.0817716 0.0766298 2 -2052.07495402 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.16D-14 1.00D-09 XBig12= 2.46D+02 5.03D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.16D-14 1.00D-09 XBig12= 5.07D+01 1.50D+00. 129 vectors produced by pass 2 Test12= 4.16D-14 1.00D-09 XBig12= 5.32D-01 7.59D-02. 129 vectors produced by pass 3 Test12= 4.16D-14 1.00D-09 XBig12= 2.99D-03 4.28D-03. 129 vectors produced by pass 4 Test12= 4.16D-14 1.00D-09 XBig12= 6.55D-06 2.44D-04. 113 vectors produced by pass 5 Test12= 4.16D-14 1.00D-09 XBig12= 8.51D-09 8.72D-06. 32 vectors produced by pass 6 Test12= 4.16D-14 1.00D-09 XBig12= 1.08D-11 2.82D-07. 3 vectors produced by pass 7 Test12= 4.16D-14 1.00D-09 XBig12= 1.32D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 793 with 132 vectors. Isotropic polarizability for W= 0.000000 298.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT36511.400S 2021-10-18T05:18:32.000 -19.10564 -19.10558 -19.05775 -19.05655 -14.36075 -14.35840 -10.29626 -10.29226 -10.24713 -10.24342 -10.23604 -10.23177 -10.21653 -10.21320 -10.19939 -10.18855 -10.18817 -10.18769 -10.18728 -10.18530 -10.17597 -10.17332 -8.10535 -7.92748 -6.07002 -6.06985 -6.06939 -5.89238 -5.88908 -5.88234 -1.08701 -1.04817 -1.03726 -0.99253 -0.97108 -0.95327 -0.95263 -0.91991 -0.90255 -0.85505 -0.82085 -0.78911 -0.76502 -0.74137 -0.72329 -0.71206 -0.68553 -0.66687 -0.62015 -0.60329 -0.59624 -0.58830 -0.57238 -0.55220 -0.53797 -0.50925 -0.50370 -0.49872 -0.48609 -0.47724 -0.47340 -0.46591 -0.45424 -0.44354 -0.43768 -0.43595 -0.43106 -0.42781 -0.42180 -0.41603 -0.41423 -0.40849 -0.39695 -0.39416 -0.38733 -0.37882 -0.37666 -0.37231 -0.36651 -0.36196 -0.35529 -0.34838 -0.34511 -0.34062 -0.33793 -0.33270 -0.31658 -0.31543 -0.30476 -0.28863 -0.28661 -0.27955 -0.27468 -0.25789 -0.25514 -0.24909 -0.24577 -0.23958 -0.23777 -0.22508 -0.21713 -0.20267 -0.19962 -0.00781 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2.11112 2.12029 2.13594 2.13784 2.14718 2.15483 2.16331 2.16883 2.17694 2.18819 2.20865 2.23669 2.24720 2.25188 2.25563 2.27672 2.28795 2.29054 2.30958 2.31847 2.32499 2.34080 2.34260 2.37257 2.37768 2.38546 2.39842 2.41622 2.41833 2.43430 2.45084 2.45206 2.46116 2.47797 2.48152 2.49576 2.49947 2.50621 2.51382 2.53032 2.53988 2.55470 2.56254 2.56570 2.58298 2.58671 2.59405 2.60490 2.60990 2.61660 2.64459 2.64826 2.65433 2.67053 2.67450 2.68959 2.70475 2.72013 2.72626 2.74355 2.74588 2.75511 2.75896 2.76329 2.77366 2.79226 2.80884 2.81945 2.83935 2.84269 2.85081 2.86925 2.88586 2.89655 2.89993 2.90594 2.92096 2.93568 2.96426 2.98671 2.98870 3.02547 3.05118 3.06070 3.06732 3.08430 3.15854 3.17185 3.19938 3.20593 3.22052 3.24190 3.24566 3.25750 3.34143 3.34469 3.39341 3.41714 3.43361 3.44168 3.44955 3.46780 3.48229 3.50706 3.51408 3.54788 3.89611 3.90423 3.92203 3.93877 3.96763 3.97505 4.08316 4.13804 4.14019 4.16761 4.18266 4.19880 4.24310 4.27553 4.32953 4.38298 4.40340 4.43688 4.45410 4.49073 4.51475 4.56111 4.59098 4.62786 4.73022 4.79899 4.84479 4.93424 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S S O O O O O O O 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 0.008321 1.120528 -0.538671 -0.661734 -0.649320 -0.557436 -0.652263 -0.619113 -0.623932 -0.416453 -0.521254 -0.045763 -0.116948 -0.002071 -0.037365 0.573261 -0.301870 -0.301006 0.534380 0.603210 -0.475014 0.148262 -0.141870 -0.097264 -0.103334 -0.113560 -0.099958 0.309983 0.148605 0.111311 0.158792 0.117326 0.119709 0.108322 0.114228 0.114504 0.113625 0.173490 0.098521 0.099742 0.100447 0.099921 0.099711 -2.00000 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 26 27 S S O O O O O O O N N C C C C C C C C C C C C C C C C 0.008321 1.120528 -0.538671 -0.661734 -0.649320 -0.557436 -0.652263 -0.619113 -0.623932 -0.416453 -0.211271 0.102842 -0.116948 0.109240 0.121428 0.573261 0.043487 0.041351 0.534380 0.603210 -0.301524 0.148262 -0.043349 0.002478 -0.002887 -0.013639 -0.000247 -2.00000 361.036 -2.812 283.755 -52.079 0.483 252.072 397.246 10.177 364.643 -55.153 -6.529 297.125 -4.7251 0.0019 0.0020 0.0021 4.0586 12.2540 13.2111 27.9933 30.2744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8363 27.9546 29.5895 41.6183 49.1469 55.2903 70.4285 75.4119 86.4835 98.8239 110.3501 129.7032 143.1109 154.7226 204.8602 219.4019 234.3870 241.9838 245.9417 269.9090 278.6589 280.5193 289.0251 297.5854 322.7664 330.5636 347.4951 378.1981 396.4928 418.1530 458.8994 488.9774 497.2345 500.2918 506.5770 524.3286 557.9741 564.5559 600.1694 610.0159 628.5773 634.8609 652.3501 704.1171 710.7412 721.6187 739.0258 750.9611 757.8425 789.7567 822.3614 827.1314 857.5418 873.9471 880.4306 896.8182 924.2216 929.7116 947.4649 952.4239 961.1633 974.8153 984.4538 998.3253 1001.2084 1014.7889 1017.6452 1035.3767 1055.8148 1105.5361 1120.2209 1142.7153 1149.1004 1164.3739 1175.9245 1181.3071 1182.1658 1199.0623 1205.1741 1213.3028 1217.0838 1224.6843 1229.2349 1256.6067 1273.6546 1287.5229 1310.6547 1315.9603 1347.8971 1358.1654 1362.9234 1373.8925 1396.8011 1409.6351 1428.8639 1480.2361 1489.9132 1493.2541 1502.3591 1509.8086 1537.9417 1570.4736 1636.7804 1657.7089 1713.8598 1737.6482 1827.9056 3037.6310 3052.5236 3081.3484 3104.1541 3108.8034 3119.9329 3121.2692 3134.5545 3150.4406 3154.8303 3176.5771 3183.3895 3192.9478 3204.7273 3220.8132 3438.8631 6.5211 7.5572 8.2646 5.2625 8.5777 8.9153 6.0888 6.9702 11.1298 10.7772 8.6791 8.8133 7.5932 7.8374 3.3604 6.1271 5.1789 4.9856 1.5466 3.1316 3.6801 5.6728 6.5137 1.5168 3.5815 4.6091 4.1575 7.0337 3.8872 2.9315 6.5597 7.7596 9.3596 7.2824 6.7309 4.8163 5.6758 4.7115 4.9967 9.2886 5.4568 5.9812 5.4292 3.9995 2.0621 1.4050 1.8320 7.4464 7.1620 4.0978 7.8568 3.7211 1.2591 4.0222 4.4976 4.2268 3.4197 1.7471 2.4662 1.8765 2.3100 1.3716 6.6149 4.3757 1.2700 4.9156 4.3405 1.3985 2.1698 1.5941 3.2929 1.8876 6.4434 2.1433 2.3236 1.3381 1.7754 1.8210 1.1387 2.0089 2.0251 2.1666 2.0744 2.5894 1.5254 1.2643 2.3534 1.7250 2.7865 3.9304 1.9247 1.4956 7.0117 1.2415 1.2345 1.0496 1.0459 2.2110 1.0516 1.0470 2.2478 1.7803 5.5900 5.6825 11.2530 9.1905 12.8660 1.0385 1.0364 1.0838 1.0880 1.0966 1.0835 1.1026 1.1025 1.1016 1.0885 1.0863 1.0879 1.0925 1.0971 1.0936 1.0819 0.0005 0.0035 0.0043 0.0054 0.0122 0.0161 0.0178 0.0234 0.0490 0.0620 0.0623 0.0874 0.0916 0.1105 0.0831 0.1738 0.1676 0.1720 0.0551 0.1344 0.1684 0.2630 0.3206 0.0791 0.2198 0.2967 0.2958 0.5927 0.3600 0.3020 0.8139 1.0931 1.3634 1.0739 1.0177 0.7801 1.0411 0.8848 1.0604 2.0365 1.2703 1.4203 1.3613 1.1683 0.6137 0.4311 0.5895 2.4742 2.4235 1.5059 3.1305 1.4999 0.5455 1.8100 2.0541 2.0029 1.7211 0.8897 1.3044 1.0029 1.2574 0.7679 3.7772 2.5695 0.7501 2.9825 2.6484 0.8833 1.4251 1.1479 2.4346 1.4523 5.0128 1.7120 1.8931 1.1002 1.4619 1.5426 0.9745 1.7424 1.7674 1.9146 1.8467 2.4091 1.4579 1.2348 2.3819 1.7601 2.9827 4.2716 2.1065 1.6633 8.0601 1.4535 1.4850 1.3550 1.3679 2.9047 1.3984 1.4062 3.1325 2.5871 8.8235 9.2004 19.4746 16.3498 25.3280 5.6460 5.6896 6.0632 6.1767 6.2445 6.2141 6.3291 6.3822 6.4419 6.3831 6.4582 6.4953 6.5623 6.6384 6.6838 7.5381 1.7970 4.0847 5.2550 4.2147 0.9442 4.1216 5.1188 2.1047 0.3759 3.2309 23.6288 14.9179 16.0306 17.0206 2.8751 19.5285 0.7971 3.5947 1.5460 1.1804 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