Gaussian 16 GINC-OCTOPUS GMALLOCI cefalonium opt6-31G** ES64L-G16RevA.03 13-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 49 49 (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 440.3677999999997 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;8;9;10;11;3;4;5;6;7;1;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0S0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3199,-2.0123,-.6248;-7.7884,-.6506,-.509;-2.3372,1.3385,1.8914;-.4125,3.0311,-.4248;1.0577,2.854,1.3188;-4.7629,-.6696,1.9658;8.0372,-.3206,1.1581;-.5685,.1646,.8697;-3.0548,-1.6228,.717;3.6658,.5736,-.9563;7.9671,-1.889,-.5133;-.5091,-1.2768,1.0149;-1.9497,-1.1818,1.5668;-1.7222,.3583,1.5423;.3574,.9069,.2108;1.2619,.3263,-.611;1.265,-1.1636,-.9441;2.3416,1.0672,-1.3647;.3315,2.4211,.3864;-4.387,-1.3238,.9944;-5.3592,-1.8695,-.0323;4.1987,-.4479,-1.6303;4.2771,1.1698,.0698;-6.0966,-.724,-.6677;5.447,-.9333,-1.2682;5.5275,.7262,.4763;6.115,-.3369,-.2028;-5.5721,.3089,-1.3857;-6.5914,1.2013,-1.8272;7.4247,-.8236,.1997;-7.844,.7983,-1.4199;.2305,-1.6009,1.7568;-2.046,-1.5818,2.5831;2.0434,-1.6766,-.3707;1.4536,-1.3141,-2.0111;-2.852,-2.1714,-.1149;2.2322,.9226,-2.4466;2.3279,2.1502,-1.2033;-4.8375,-2.4382,-.8101;-6.028,-2.5681,.4833;3.6475,-.857,-2.4677;3.7674,1.991,.5583;5.8352,-1.7582,-1.8513;6.0182,1.2158,1.3116;-4.5173,.4344,-1.5945;-6.4147,2.0934,-2.4139;-8.7893,1.2854,-1.6138;8.8774,-2.2521,-.2481;7.5357,-2.3582,-1.2991; g16 Output=mol.log NProcShared=12 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 cefalonium 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 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 20 21 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 29 31 12 17 24 31 14 19 19 20 30 12 14 15 13 20 36 18 22 23 30 48 49 13 32 14 33 16 19 17 18 34 35 37 38 21 24 39 40 25 41 26 42 28 27 43 27 44 30 29 45 31 46 47 1.807 1.826 1.7008 1.7123 1.2087 1.2584 1.2586 1.23 1.2437 1.4499 1.3494 1.3574 1.4622 1.3932 1.0169 1.471 1.3348 1.3349 1.392 1.0153 1.0118 1.5456 1.0966 1.557 1.0964 1.353 1.5246 1.5267 1.5109 1.0945 1.0939 1.097 1.095 1.5156 1.5032 1.0957 1.096 1.3874 1.0828 1.3876 1.083 1.3629 1.3918 1.0822 1.3916 1.0855 1.454 1.4249 1.0826 1.3774 1.0823 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 A87 A88 A89 12 24 12 12 14 13 13 20 18 18 22 30 30 48 1 1 1 8 8 13 9 9 9 12 12 14 3 3 8 8 8 16 15 15 17 1 1 1 16 16 34 10 10 10 16 16 37 4 4 5 6 6 9 20 20 20 24 24 39 10 10 25 10 10 26 2 2 21 22 22 27 23 23 27 25 25 26 24 24 29 28 28 31 7 7 11 2 2 29 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 28 28 28 29 29 29 30 30 30 31 31 31 17 31 14 15 15 20 36 36 22 23 23 48 49 49 8 13 32 13 32 32 12 14 33 14 33 33 8 13 13 16 19 19 17 18 18 16 34 35 34 35 35 16 37 38 37 38 38 5 15 15 9 21 21 24 39 40 39 40 40 25 41 41 26 42 42 21 28 28 27 43 43 27 44 44 26 30 30 29 45 45 31 46 46 11 27 27 29 47 47 93.4611 91.0989 97.3431 124.3553 138.3008 122.8366 119.172 117.9914 118.4234 118.4088 123.1677 119.294 125.9157 114.7902 108.545 116.5265 115.024 86.3576 112.9053 113.905 118.5797 113.5547 111.2421 85.3535 112.9806 112.8476 134.0588 136.3257 89.4717 121.0769 118.4016 120.499 123.5502 124.7714 111.6089 114.4362 107.9294 104.8481 110.1551 110.3298 108.8992 109.892 108.6238 107.5896 110.8597 113.7356 105.9311 130.6867 114.6596 114.6536 124.3058 122.0366 113.6538 109.0646 111.2435 107.593 109.2097 112.6587 107.0775 119.6796 118.4515 121.8478 119.6724 118.0256 122.3019 118.7765 113.5314 127.6921 118.7965 116.6662 124.5362 118.7958 119.2484 121.9558 119.888 120.0525 120.0595 111.2592 124.3632 124.3776 112.0657 124.5714 123.3629 120.8225 121.4366 117.7349 112.0448 120.3386 127.6166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D126 D127 D128 D129 D130 D131 17 17 17 12 12 12 31 31 24 24 14 14 14 15 15 15 12 12 15 15 12 12 14 14 20 20 20 36 36 36 13 13 36 36 22 22 22 23 23 23 18 18 23 23 18 18 22 22 48 48 49 49 1 1 1 8 8 8 32 32 32 9 9 12 12 33 33 8 8 19 19 8 8 16 16 15 15 15 18 18 18 15 15 15 17 17 17 6 6 6 9 9 9 20 20 39 39 40 40 10 10 41 41 10 10 42 42 2 2 21 21 22 22 43 43 23 23 44 44 25 25 26 26 24 24 45 45 28 28 46 46 1 1 1 1 1 1 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 12 12 12 17 17 17 24 24 31 31 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 20 20 20 20 18 18 18 18 18 18 22 22 22 22 23 23 23 23 30 30 30 30 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 27 27 27 27 30 30 30 30 29 29 29 29 31 31 31 31 8 13 32 16 34 35 21 28 29 47 1 13 32 1 13 32 3 13 3 13 16 19 16 19 12 14 33 12 14 33 6 21 6 21 16 37 38 16 37 38 25 41 25 41 26 42 26 42 7 27 7 27 9 14 33 9 14 33 9 14 33 3 8 3 8 3 8 17 18 17 18 4 5 4 5 1 34 35 1 34 35 10 37 38 10 37 38 24 39 40 24 39 40 2 28 2 28 2 28 27 43 27 43 27 44 27 44 29 45 29 45 26 30 26 30 25 30 25 30 7 11 7 11 31 46 31 46 2 47 2 47 60.6934 156.0043 -66.8712 -46.9476 76.0634 -167.9618 -179.9761 -0.0082 0.0055 179.9974 126.5197 9.7329 -104.7173 -53.2052 -169.992 75.5578 174.336 -9.6418 -6.0054 170.0168 14.5261 -167.1893 -165.0638 13.2208 -166.0582 -68.1924 60.4099 13.9005 111.7663 -119.6314 -0.001 179.2944 -179.9602 -0.6648 89.9973 -31.4382 -145.6864 -90.0647 148.4998 34.2516 179.9274 1.5675 -0.0075 -178.3674 -179.94 0.157 -0.0051 -179.9081 -0.4476 -179.5618 179.6509 0.5367 -2.9641 -117.3135 129.8144 105.966 -8.3833 -121.2555 -140.5574 105.0933 -7.7789 65.6357 -110.2245 -175.1451 8.9946 -62.1401 121.9997 4.4107 -178.8765 -173.838 2.8748 -88.2979 91.6954 89.9969 -90.0098 19.4045 -102.3963 137.3427 -157.6916 80.5077 -39.7534 119.7345 -120.1783 -0.9408 -63.2118 56.8754 176.113 60.4899 -178.9896 -62.0019 -118.8235 1.6971 118.6848 -119.035 61.0022 119.2041 -60.7587 0.3589 -179.6039 0.0132 -179.6286 178.3157 -1.3261 0.0115 -179.984 179.9102 -0.0853 0.0086 -179.9272 179.9731 0.0373 -0.0067 -179.9887 179.6047 -0.3773 -0.0055 179.9765 179.9899 -0.0281 -179.1076 0.0009 0.9105 -179.9811 -0.0044 -179.9929 179.9314 -0.0571 -0.0017 -179.9929 179.987 -0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 49 1.00e+00 60 F Berny optimization. local minimum Step number 40 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00159 0.00236 0.00260 0.00410 0.00459 0.00594 0.00750 0.00886 0.01031 0.01186 0.01300 0.01466 0.01684 0.01812 0.01848 0.01871 0.01972 0.01974 0.02037 0.02126 0.02169 0.02190 0.02219 0.02245 0.02254 0.02305 0.02412 0.02427 0.02553 0.02608 0.03401 0.03461 0.03895 0.03990 0.04449 0.04739 0.04949 0.05045 0.05637 0.05831 0.06325 0.06422 0.07045 0.07269 0.07792 0.08180 0.08950 0.09955 0.10234 0.10982 0.11964 0.12213 0.13431 0.13558 0.14175 0.15497 0.15802 0.15866 0.15981 0.16004 0.16006 0.16010 0.16071 0.16250 0.16340 0.18815 0.20882 0.21055 0.21670 0.22100 0.22170 0.22328 0.22895 0.23155 0.23279 0.23646 0.23920 0.24277 0.24343 0.24529 0.24816 0.24858 0.25083 0.25275 0.25887 0.26459 0.26509 0.27043 0.27956 0.28521 0.28808 0.30497 0.31124 0.31609 0.31936 0.32971 0.33220 0.33838 0.34064 0.34084 0.34161 0.34226 0.34302 0.34322 0.34382 0.34516 0.35338 0.35355 0.35685 0.35693 0.35725 0.35818 0.35889 0.36107 0.36246 0.37636 0.38741 0.41163 0.43454 0.44509 0.44878 0.45156 0.45876 0.46421 0.47055 0.47322 0.47608 0.47943 0.49149 0.50310 0.51183 0.55311 0.56650 0.57964 0.69960 0.77920 0.80415 0.85656 0.91361 1.00602 -2.34080029e-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 R46 R47 R48 R49 R50 R51 R52 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 A83 A84 A85 A86 A87 A88 A89 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 D126 D127 D128 D129 D130 D131 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1.99115 2.34168 2.34920 1.59219 2.07557 2.04823 2.15792 2.18599 2.08659 2.01053 2.00477 1.88134 1.82831 1.95727 1.91724 1.86577 1.94987 1.84640 1.84172 1.95901 1.95496 1.90509 2.25348 2.00980 2.01941 2.14247 2.12883 2.01156 1.98755 1.94342 1.84465 1.89157 1.92904 1.86372 2.10609 2.03976 2.13734 2.09226 2.00856 2.18217 2.13822 1.92731 2.21674 2.08355 2.06601 2.13338 2.09626 2.09367 2.09325 2.06991 2.15917 2.05345 1.98287 2.13967 2.16061 1.96614 2.16089 2.15616 2.16323 2.08935 2.03046 1.94696 2.09154 2.24439 1.01664 2.77984 -1.15090 -0.86062 1.33509 -2.96551 -3.09221 0.00648 -0.00940 -3.12711 2.12963 0.00410 -2.01583 -0.80606 -2.93159 1.33166 3.12232 -0.00411 -0.27154 2.88521 0.13266 -3.06501 -2.69876 0.38675 2.13798 -2.39946 -0.14176 -1.03130 0.71444 2.97214 -0.00250 -3.11727 -3.11635 0.05207 1.94294 -0.19366 -2.21163 -1.18594 2.96064 0.94267 -3.13493 0.00414 -0.00647 3.13260 3.13131 -0.03076 0.00253 3.12364 -0.07784 3.08225 -2.91434 0.24574 0.06381 -1.98871 2.30065 2.04884 -0.00368 -1.99751 -2.25066 1.98000 -0.01383 1.05635 -2.10052 -3.12245 0.00386 -1.14601 1.98030 0.07993 -3.07449 -3.00184 0.12693 -1.11962 2.05254 1.96302 -1.14801 0.41633 -1.73947 2.47158 -2.71293 1.41445 -0.65768 1.81196 -2.40048 -0.25010 -1.34121 0.72953 2.87991 0.90966 3.05477 -1.21110 -2.25853 -0.11342 1.90390 -1.01463 2.17733 3.09537 0.00414 1.05860 -2.03263 -0.00203 3.11643 -3.14095 -0.02249 0.00986 -3.13399 -3.10908 0.03025 -0.00215 -3.13510 3.09413 -0.03882 0.01400 3.11568 -3.10353 -0.00185 -0.01793 -3.12204 3.12593 0.02182 -2.67439 0.44954 0.42764 -2.73161 -0.00501 3.13468 3.12782 -0.01567 0.00984 3.12494 -3.12985 -0.01476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000051 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.048011e-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 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 20 21 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 29 31 12 17 24 31 14 19 19 20 30 12 14 15 13 20 36 18 22 23 30 48 49 13 32 14 33 16 19 17 18 34 35 37 38 21 24 39 40 25 41 26 42 28 27 43 27 44 30 29 45 31 46 47 1.8236 1.8488 1.7509 1.7385 1.2071 1.2458 1.2622 1.2282 1.2287 1.4673 1.3966 1.3942 1.4349 1.367 1.0105 1.5132 1.3493 1.3559 1.3514 1.0105 1.0085 1.5588 1.0929 1.5548 1.0913 1.3592 1.546 1.5175 1.5053 1.0961 1.0943 1.0915 1.0884 1.5295 1.5034 1.0932 1.0982 1.3849 1.0821 1.3824 1.0929 1.3707 1.3982 1.0828 1.3986 1.0826 1.5146 1.4297 1.0847 1.3663 1.084 1.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 A87 A88 A89 12 24 12 12 14 13 13 20 18 18 22 30 30 48 1 1 1 8 8 13 9 9 9 12 12 14 3 3 8 8 8 16 15 15 17 1 1 1 16 16 34 10 10 10 16 16 37 4 4 5 6 6 9 20 20 20 24 24 39 10 10 25 10 10 26 2 2 21 22 22 27 23 23 27 25 25 26 24 24 29 28 28 31 7 7 11 2 2 29 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 28 28 28 29 29 29 30 30 30 31 31 31 17 31 14 15 15 20 36 36 22 23 23 48 49 49 8 13 32 13 32 32 12 14 33 14 33 33 8 13 13 16 19 19 17 18 18 16 34 35 34 35 35 16 37 38 37 38 38 5 15 15 9 21 21 24 39 40 39 40 40 25 41 41 26 42 42 21 28 28 27 43 43 27 44 44 26 30 30 29 45 45 31 46 46 11 27 27 29 47 47 91.9873 91.7553 94.934 125.4357 138.1363 122.0415 118.8588 119.081 120.6203 118.0129 121.3626 117.7381 122.6645 117.3544 111.2034 120.0361 109.1288 88.4698 112.1149 114.34 119.3687 116.2339 107.6441 85.3697 113.0805 114.0846 134.1685 134.5993 91.2256 118.9213 117.3548 123.6397 125.2481 119.5531 115.1951 114.8647 107.7927 104.7547 112.1432 109.8496 106.9008 111.7193 105.7907 105.5225 112.2431 112.0108 109.1538 129.1149 115.1533 115.7036 122.7547 121.973 115.2539 113.8781 111.3496 105.6909 108.3792 110.5262 106.7831 120.6698 116.8694 122.4606 119.8775 115.0821 125.0289 122.5111 110.427 127.0097 119.3786 118.3736 122.2339 120.1066 119.9586 119.9347 118.5974 123.7111 117.6539 113.6103 122.594 123.7938 112.6516 123.8096 123.5387 123.9437 119.7109 116.337 111.5526 119.8365 128.5941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D125 D126 D127 D128 D129 D130 17 17 17 12 12 12 31 31 24 24 14 14 14 15 15 15 12 12 15 15 12 12 14 14 20 20 20 36 36 36 13 13 36 36 22 22 22 23 23 23 18 18 23 23 18 18 22 22 48 48 49 49 1 1 1 8 8 8 32 32 32 9 9 12 12 33 33 8 8 19 19 8 8 16 16 15 15 15 18 18 18 15 15 15 17 17 17 6 6 6 9 9 9 20 20 39 39 40 40 10 10 41 41 10 10 42 42 2 2 21 21 22 22 43 43 23 23 44 44 25 25 26 26 24 24 45 45 28 28 46 1 1 1 1 1 1 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 12 12 12 17 17 17 24 24 31 31 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 20 20 20 20 18 18 18 18 18 18 22 22 22 22 23 23 23 23 30 30 30 30 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 27 27 27 27 30 30 30 30 29 29 29 29 31 31 31 8 13 32 16 34 35 21 28 29 47 1 13 32 1 13 32 3 13 3 13 16 19 16 19 12 14 33 12 14 33 6 21 6 21 16 37 38 16 37 38 25 41 25 41 26 42 26 42 7 27 7 27 9 14 33 9 14 33 9 14 33 3 8 3 8 3 8 17 18 17 18 4 5 4 5 1 34 35 1 34 35 10 37 38 10 37 38 24 39 40 24 39 40 2 28 2 28 2 28 27 43 27 43 27 44 27 44 29 45 29 45 26 30 26 30 25 30 25 30 7 11 7 11 31 46 31 46 2 47 2 58.2494 159.2733 -65.9417 -49.3099 76.4952 -169.911 -177.1706 0.3711 -0.5383 -179.1704 122.0189 0.2349 -115.4984 -46.184 -167.968 76.2987 178.8958 -0.2354 -15.5583 165.3104 7.6009 -175.6121 -154.628 22.159 122.4974 -137.4791 -8.1224 -59.0892 40.9344 170.2911 -0.1436 -178.6065 -178.5537 2.9834 111.3224 -11.0957 -126.7174 -67.9496 169.6323 54.0107 -179.6181 0.2373 -0.3708 179.4846 179.411 -1.7623 0.1447 178.9714 -4.4597 176.5998 -166.9795 14.0801 3.6561 -113.9446 131.8172 117.3899 -0.2109 -114.4491 -128.9536 113.4457 -0.7925 60.5245 -120.3506 -178.9034 0.2215 -65.6617 113.4632 4.5795 -176.1555 -171.9925 7.2725 -64.1494 117.602 112.4724 -65.7762 23.8537 -99.6645 141.6113 -155.4396 81.0422 -37.682 103.8176 -137.5376 -14.3298 -76.8458 41.799 165.0068 52.1197 175.0256 -69.3907 -129.4041 -6.4983 109.0854 -58.1344 124.7509 177.3509 0.2363 60.6526 -116.4621 -0.1163 178.5583 -179.9634 -1.2888 0.5652 -179.5646 -178.1371 1.7332 -0.1231 -179.6279 177.2806 -2.2241 0.8019 178.5151 -177.8194 -0.1063 -1.0273 -178.8797 179.1024 1.2499 -153.2308 25.7571 24.5024 -156.5097 -0.287 179.604 179.2109 -0.8981 0.564 179.0457 -179.3274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 440.3677999999997 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0.54986 0.55513 0.55789 0.56211 0.57330 0.58235 0.58521 0.59113 0.59481 0.60014 0.60318 0.60716 0.61261 0.61845 0.62774 0.64014 0.64896 0.65308 0.65619 0.66175 0.66384 0.67551 0.68219 0.68608 0.68673 0.69726 0.70891 0.71177 0.72059 0.72494 0.73023 0.73824 0.75142 0.75739 0.75869 0.76281 0.76921 0.78133 0.78306 0.78996 0.79132 0.79963 0.80579 0.81135 0.82082 0.82425 0.82745 0.82898 0.83516 0.83998 0.84280 0.84907 0.85929 0.86106 0.86526 0.86983 0.87635 0.87863 0.87956 0.88620 0.89465 0.90312 0.90466 0.90913 0.91431 0.91947 0.92970 0.93567 0.94198 0.94450 0.94871 0.95665 0.95850 0.96815 0.98568 0.99140 0.99756 0.99784 0.99978 1.00638 1.01063 1.02468 1.02601 1.02797 1.03508 1.04546 1.05805 1.06775 1.07674 1.08492 1.09998 1.10616 1.11153 1.11948 1.12985 1.13942 1.14326 1.14528 1.16005 1.16882 1.17525 1.18545 1.19332 1.20622 1.21951 1.23094 1.24726 1.25587 1.26785 1.27884 1.30441 1.30752 1.31246 1.32024 1.33686 1.34209 1.34827 1.34974 1.35656 1.36626 1.37145 1.37748 1.38414 1.38997 1.39993 1.41651 1.43590 1.44235 1.45739 1.45931 1.46897 1.48089 1.49606 1.50260 1.51193 1.52729 1.53618 1.54289 1.55692 1.58748 1.59860 1.61024 1.62275 1.64299 1.64830 1.66441 1.67125 1.68714 1.70362 1.71353 1.72039 1.72568 1.72930 1.73942 1.74556 1.75982 1.76850 1.77855 1.78662 1.79151 1.80700 1.80820 1.81058 1.81435 1.82121 1.83040 1.84486 1.84799 1.85322 1.85941 1.86104 1.87207 1.87414 1.88180 1.88821 1.89431 1.89847 1.90512 1.90969 1.91238 1.92903 1.93546 1.93942 1.94503 1.95643 1.96245 1.96845 1.97762 1.98095 1.99605 2.00335 2.00886 2.01069 2.01207 2.01843 2.02413 2.04589 2.05843 2.06270 2.06846 2.07499 2.08261 2.09364 2.09653 2.10147 2.10961 2.12099 2.13542 2.14865 2.15238 2.15574 2.18032 2.18312 2.18816 2.20539 2.20947 2.21428 2.21843 2.22494 2.24226 2.24568 2.26149 2.26687 2.27032 2.27290 2.27667 2.30172 2.30519 2.31079 2.33514 2.34604 2.35552 2.36332 2.36532 2.37255 2.38350 2.40724 2.41371 2.42332 2.42984 2.43686 2.44160 2.44351 2.44770 2.45528 2.46769 2.48027 2.48424 2.50682 2.50798 2.51371 2.52769 2.53296 2.53581 2.54287 2.54641 2.54911 2.56315 2.57511 2.57808 2.58750 2.59297 2.60332 2.60695 2.62119 2.62509 2.63805 2.64490 2.65915 2.66647 2.67560 2.69027 2.70049 2.70615 2.71418 2.71870 2.72760 2.74321 2.74912 2.76443 2.77863 2.78319 2.78688 2.81731 2.82647 2.82915 2.84787 2.85629 2.86748 2.88180 2.88519 2.89653 2.91601 2.92798 2.93897 2.95850 2.98034 3.00399 3.01487 3.01740 3.02744 3.05509 3.07957 3.11069 3.13730 3.14225 3.17766 3.20662 3.20893 3.23089 3.24860 3.27172 3.27853 3.29686 3.30913 3.31317 3.34714 3.37731 3.37749 3.43895 3.44272 3.46026 3.47184 3.49677 3.52735 3.57872 3.70786 3.81645 3.91970 3.95293 3.98483 3.99136 4.04044 4.05944 4.08675 4.11784 4.13504 4.15057 4.15308 4.16896 4.17823 4.18322 4.22329 4.29585 4.30160 4.33474 4.37083 4.41456 4.45150 4.46846 4.48249 4.51542 4.57131 4.61073 4.61761 4.67511 4.70222 4.78985 4.93876 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 44 45 46 47 48 49 S S O O O O O N N N N C C C C 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 H 0.089183 0.227458 -0.488410 -0.599397 -0.607809 -0.539119 -0.532754 -0.510539 -0.508963 -0.411305 -0.604960 -0.064598 -0.063135 0.586032 0.265370 0.027649 -0.401755 -0.150524 0.483235 0.601327 -0.312289 0.182392 0.184108 -0.140490 -0.145454 -0.141642 0.102633 -0.083271 -0.069939 0.563831 -0.314385 0.176914 0.175143 0.172630 0.162856 0.302599 0.161027 0.180397 0.142709 0.170781 0.200315 0.206085 0.168989 0.164570 0.111519 0.112146 0.146237 0.311355 0.311248 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 18.5273 -16.0602 -7.6626 25.6887 -64.3738 -233.5678 -191.3080 -45.1407 -17.7665 19.6611 98.7094 -70.4846 -28.2248 -45.1407 -17.7665 19.6611 1047.5683 -102.3028 -12.0261 94.8837 -176.7358 -261.3836 29.7214 13.0284 39.4373 36.8510 -18801.0711 -2897.1612 -1684.6616 -2794.6466 -676.4784 -349.9744 316.4978 -35.0192 253.3968 -5036.3777 -5306.6263 -707.6087 241.8475 122.1059 -76.4950 0 -2164.5045187 8.374E-9 1.506E-6 73.3880124,-52.403573,-20.9844394,-33.5610369,-13.2089318,14.6175269 C01 [X(C20H18N4O5S2)] 7.2892196 -6.3185685 -3.0146985 -0.000000744 -0.000000877 0.000001641 0.000000181 0.000003598 0.000002837 0.000000921 0.000001042 -0.000002362 0.000000413 -0.000001191 -0.000003706 0.000000591 -0.000000601 -0.000003799 0.000000209 0.000002991 0.000002166 0.000000596 0.000001180 -0.000000945 0.000000586 0.000000271 -0.000000931 -0.000000253 0.000001028 0.000000980 -0.000000062 -0.000002025 -0.000001445 -0.000000041 -0.000000923 -0.000000482 0.000000029 0.000000443 0.000000436 0.000000183 0.000001257 0.000000448 0.000000384 0.000001004 -0.000001345 -0.000000086 -0.000000708 -0.000001437 -0.000000086 -0.000001647 -0.000000891 -0.000000366 -0.000001275 0.000000907 -0.000000209 -0.000002496 -0.000001086 0.000000899 -0.000001008 -0.000003018 0.000000032 0.000001605 0.000001580 -0.000000254 0.000001197 0.000002593 -0.000000754 -0.000002289 -0.000000325 0.000000364 -0.000000854 -0.000001895 -0.000000148 0.000001889 0.000002248 -0.000000335 -0.000001886 -0.000000300 0.000000207 -0.000000105 -0.000001862 0.000000270 -0.000000957 -0.000000785 -0.000000087 0.000001311 0.000001542 0.000000133 0.000002309 0.000001688 -0.000000052 -0.000000015 -0.000001082 0.000000302 0.000003587 0.000002289 0.000000067 0.000001376 0.000000967 0.000000522 0.000002545 0.000000521 -0.000000596 -0.000000860 0.000001347 -0.000000905 -0.000002572 0.000001226 -0.000000074 -0.000000128 0.000000711 -0.000000620 -0.000003462 -0.000000926 -0.000000034 -0.000002646 -0.000002581 -0.000000470 -0.000000004 0.000001967 -0.000000656 0.000000930 0.000003480 -0.000000792 -0.000003396 0.000000121 0.000000522 -0.000000324 -0.000002504 -0.000000723 -0.000002505 0.000000493 0.000000768 0.000000721 -0.000002340 -0.000000205 0.000000321 0.000001169 0.000000215 0.000002115 0.000001181 0.000000503 0.000004551 0.000002467 -0.000000003 -0.000000519 -0.000000450 -0.000000338 -0.000001997 -0.000000509 440.3677999999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;8;9;10;11;3;4;5;6;7;1;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0S0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5003,-1.6372,-1.3047;-7.4853,-1.2021,1.4164;-1.7602,2.5287,.3231;.5738,3.3116,-1.4807;2.4444,2.9441,-.258;-4.3483,-1.1878,1.5953;7.3243,-.886,2.6431;-.1752,.7732,-.0805;-3.1914,-.3402,-.1758;4.2185,.0221,-1.1179;8.515,-1.7334,.8954;-.6438,-.5921,.1829;-2.026,.0048,.5867;-1.3812,1.3838,.2706;1.0044,1.1092,-.7433;1.7314,.1231,-1.3321;1.3199,-1.3348,-1.4202;3.0505,.4567,-1.9762;1.3692,2.6092,-.828;-4.2877,-.9212,.3979;-5.429,-1.2533,-.5646;5.0206,-.9895,-1.5102;4.421,.6685,.0567;-6.7709,-.7457,-.1156;6.0851,-1.3933,-.7218;5.4693,.2946,.8766;6.3271,-.7404,.4907;-7.6248,.0632,-.8195;-8.857,.3222,-.1422;7.4415,-1.1218,1.4429;-8.9308,-.2997,1.0722;-.0988,-1.0627,1.005;-2.2646,-.144,1.6411;1.8106,-1.9494,-.6568;1.6093,-1.7445,-2.3928;-3.2097,-.1248,-1.163;3.1818,-.0487,-2.9346;3.1759,1.5286,-2.1176;-5.2307,-.8638,-1.5666;-5.4393,-2.3484,-.6464;4.7876,-1.4596,-2.4566;3.7217,1.4823,.2642;6.6905,-2.2245,-1.0611;5.628,.8051,1.818;-7.3813,.4566,-1.8006;-9.6473,.9452,-.5451;-9.7316,-.269,1.7982;9.2933,-1.9499,1.5024;8.6842,-1.7491,-.0987; Gaussian 16 GINC-OCTOPUS GMALLOCI cefalonium 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 0 0 0 0 0 0 440.3677999999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;8;9;10;11;3;4;5;6;7;1;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0S0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5003,-1.6372,-1.3047;-7.4853,-1.2021,1.4164;-1.7602,2.5287,.3231;.5738,3.3116,-1.4807;2.4444,2.9441,-.258;-4.3483,-1.1878,1.5953;7.3243,-.886,2.6431;-.1752,.7732,-.0805;-3.1914,-.3402,-.1758;4.2185,.0221,-1.1179;8.515,-1.7334,.8954;-.6438,-.5921,.1829;-2.026,.0048,.5867;-1.3812,1.3838,.2706;1.0044,1.1092,-.7433;1.7314,.1231,-1.3321;1.3199,-1.3348,-1.4202;3.0505,.4567,-1.9762;1.3692,2.6092,-.828;-4.2877,-.9212,.3979;-5.429,-1.2533,-.5646;5.0206,-.9895,-1.5102;4.421,.6685,.0567;-6.7709,-.7457,-.1156;6.0851,-1.3933,-.7218;5.4693,.2946,.8766;6.3271,-.7404,.4907;-7.6248,.0632,-.8195;-8.857,.3222,-.1422;7.4415,-1.1218,1.4429;-8.9308,-.2997,1.0722;-.0988,-1.0627,1.005;-2.2646,-.144,1.6411;1.8106,-1.9494,-.6568;1.6093,-1.7445,-2.3928;-3.2097,-.1248,-1.163;3.1818,-.0487,-2.9346;3.1759,1.5286,-2.1176;-5.2307,-.8638,-1.5666;-5.4393,-2.3484,-.6464;4.7876,-1.4596,-2.4566;3.7217,1.4823,.2642;6.6905,-2.2245,-1.0611;5.628,.8051,1.818;-7.3813,.4566,-1.8006;-9.6473,.9452,-.5451;-9.7316,-.269,1.7982;9.2933,-1.9499,1.5024;8.6842,-1.7491,-.0987; cefalonium 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 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 20 21 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 29 31 12 17 24 31 14 19 19 20 30 12 14 15 13 20 36 18 22 23 30 48 49 13 32 14 33 16 19 17 18 34 35 37 38 21 24 39 40 25 41 26 42 28 27 43 27 44 30 29 45 31 46 47 1.8236 1.8488 1.7509 1.7385 1.2071 1.2458 1.2622 1.2282 1.2287 1.4673 1.3966 1.3942 1.4349 1.367 1.0105 1.5132 1.3493 1.3559 1.3514 1.0105 1.0085 1.5588 1.0929 1.5548 1.0913 1.3592 1.546 1.5175 1.5053 1.0961 1.0943 1.0915 1.0884 1.5295 1.5034 1.0932 1.0982 1.3849 1.0821 1.3824 1.0929 1.3707 1.3982 1.0828 1.3986 1.0826 1.5146 1.4297 1.0847 1.3663 1.084 1.0813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A83 A84 A85 A86 A87 A88 A89 12 24 12 12 14 13 13 20 18 18 22 30 30 48 1 1 1 8 8 13 9 9 9 12 12 14 3 3 8 8 8 16 15 15 17 1 1 1 16 16 34 10 10 10 16 16 37 4 4 5 6 6 9 20 20 20 24 24 39 10 10 25 10 10 26 2 2 21 22 22 27 23 23 27 25 25 26 24 24 29 28 28 31 7 7 11 2 2 29 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 28 28 28 29 29 29 30 30 30 31 31 31 17 31 14 15 15 20 36 36 22 23 23 48 49 49 8 13 32 13 32 32 12 14 33 14 33 33 8 13 13 16 19 19 17 18 18 16 34 35 34 35 35 16 37 38 37 38 38 5 15 15 9 21 21 24 39 40 39 40 40 25 41 41 26 42 42 21 28 28 27 43 43 27 44 44 26 30 30 29 45 45 31 46 46 11 27 27 29 47 47 91.9873 91.7553 94.934 125.4357 138.1363 122.0415 118.8588 119.081 120.6203 118.0129 121.3626 117.7381 122.6645 117.3544 111.2034 120.0361 109.1288 88.4698 112.1149 114.34 119.3687 116.2339 107.6441 85.3697 113.0805 114.0846 134.1685 134.5993 91.2256 118.9213 117.3548 123.6397 125.2481 119.5531 115.1951 114.8647 107.7927 104.7547 112.1432 109.8496 106.9008 111.7193 105.7907 105.5225 112.2431 112.0108 109.1538 129.1149 115.1533 115.7036 122.7547 121.973 115.2539 113.8781 111.3496 105.6909 108.3792 110.5262 106.7831 120.6698 116.8694 122.4606 119.8775 115.0821 125.0289 122.5111 110.427 127.0097 119.3786 118.3736 122.2339 120.1066 119.9586 119.9347 118.5974 123.7111 117.6539 113.6103 122.594 123.7938 112.6516 123.8096 123.5387 123.9437 119.7109 116.337 111.5526 119.8365 128.5941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D126 D127 D128 D129 D130 D131 17 17 17 12 12 12 31 31 24 24 14 14 14 15 15 15 12 12 15 15 12 12 14 14 20 20 20 36 36 36 13 13 36 36 22 22 22 23 23 23 18 18 23 23 18 18 22 22 48 48 49 49 1 1 1 8 8 8 32 32 32 9 9 12 12 33 33 8 8 19 19 8 8 16 16 15 15 15 18 18 18 15 15 15 17 17 17 6 6 6 9 9 9 20 20 39 39 40 40 10 10 41 41 10 10 42 42 2 2 21 21 22 22 43 43 23 23 44 44 25 25 26 26 24 24 45 45 28 28 46 46 1 1 1 1 1 1 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 12 12 12 17 17 17 24 24 31 31 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 20 20 20 20 18 18 18 18 18 18 22 22 22 22 23 23 23 23 30 30 30 30 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 27 27 27 27 30 30 30 30 29 29 29 29 31 31 31 31 8 13 32 16 34 35 21 28 29 47 1 13 32 1 13 32 3 13 3 13 16 19 16 19 12 14 33 12 14 33 6 21 6 21 16 37 38 16 37 38 25 41 25 41 26 42 26 42 7 27 7 27 9 14 33 9 14 33 9 14 33 3 8 3 8 3 8 17 18 17 18 4 5 4 5 1 34 35 1 34 35 10 37 38 10 37 38 24 39 40 24 39 40 2 28 2 28 2 28 27 43 27 43 27 44 27 44 29 45 29 45 26 30 26 30 25 30 25 30 7 11 7 11 31 46 31 46 2 47 2 47 58.2494 159.2733 -65.9417 -49.3099 76.4952 -169.911 -177.1706 0.3711 -0.5383 -179.1704 122.0189 0.2349 -115.4984 -46.184 -167.968 76.2987 178.8958 -0.2354 -15.5583 165.3104 7.6009 -175.6121 -154.628 22.159 122.4974 -137.4791 -8.1224 -59.0892 40.9344 170.2911 -0.1436 -178.6065 -178.5537 2.9834 111.3224 -11.0957 -126.7174 -67.9496 169.6323 54.0107 -179.6181 0.2373 -0.3708 179.4846 179.411 -1.7623 0.1447 178.9714 -4.4597 176.5998 -166.9795 14.0801 3.6561 -113.9446 131.8172 117.3899 -0.2109 -114.4491 -128.9536 113.4457 -0.7925 60.5245 -120.3506 -178.9034 0.2215 -65.6617 113.4632 4.5795 -176.1555 -171.9925 7.2725 -64.1494 117.602 112.4724 -65.7762 23.8537 -99.6645 141.6113 -155.4396 81.0422 -37.682 103.8176 -137.5376 -14.3298 -76.8458 41.799 165.0068 52.1197 175.0256 -69.3907 -129.4041 -6.4983 109.0854 -58.1344 124.7509 177.3509 0.2363 60.6526 -116.4621 -0.1163 178.5583 -179.9634 -1.2888 0.5652 -179.5646 -178.1371 1.7332 -0.1231 -179.6279 177.2806 -2.2241 0.8019 178.5151 -177.8194 -0.1063 -1.0273 -178.8797 179.1024 1.2499 -153.2308 25.7571 24.5024 -156.5097 -0.287 179.604 179.2109 -0.8981 0.564 179.0457 -179.3274 -0.8457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00175 0.00208 0.00261 0.00314 0.00389 0.00423 0.00476 0.00494 0.00667 0.00821 0.00880 0.01261 0.01298 0.01422 0.01446 0.01532 0.01553 0.01612 0.01682 0.01790 0.01967 0.02178 0.02203 0.02373 0.02403 0.02455 0.02582 0.02689 0.02829 0.03127 0.03638 0.03823 0.03883 0.03951 0.04370 0.04529 0.04717 0.04924 0.04999 0.05207 0.05244 0.05553 0.05680 0.06357 0.06515 0.07264 0.07907 0.08289 0.08564 0.09248 0.09482 0.09641 0.10463 0.10892 0.10997 0.11053 0.11068 0.11472 0.11737 0.11844 0.12188 0.12900 0.12962 0.13771 0.14663 0.15248 0.15423 0.16529 0.16671 0.17593 0.17674 0.17829 0.18508 0.18880 0.18931 0.19156 0.19331 0.20104 0.20351 0.20447 0.20518 0.20709 0.21561 0.21781 0.22193 0.22408 0.22532 0.23014 0.23766 0.23773 0.24579 0.25377 0.26074 0.26583 0.26889 0.28337 0.30566 0.30698 0.31151 0.32026 0.32903 0.33114 0.33599 0.33766 0.34054 0.34136 0.34351 0.34369 0.34604 0.34722 0.34902 0.35812 0.36521 0.36770 0.37095 0.37358 0.37377 0.37408 0.37753 0.40186 0.40739 0.43414 0.43840 0.45483 0.46106 0.47030 0.47153 0.47216 0.48230 0.48522 0.48759 0.50027 0.50717 0.53707 0.58770 0.68057 0.77709 0.81185 0.81458 0.86820 Angle between quadratic step and forces= 78.46 degrees. 1 2 0.00004724 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 R46 R47 R48 R49 R50 R51 R52 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 A83 A84 A85 A86 A87 A88 A89 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 D126 D127 D128 D129 D130 D131 3.44610 3.49369 3.30880 3.28529 2.28111 2.35431 2.38515 2.32103 2.32196 2.77276 2.63924 2.63467 2.71147 2.58320 1.90963 2.85951 2.54973 2.56232 2.55371 1.90957 1.90577 2.94579 2.06519 2.93808 2.06220 2.56858 2.92159 2.86761 2.84467 2.07127 2.06801 2.06259 2.05683 2.89025 2.84094 2.06591 2.07523 2.61701 2.04492 2.61236 2.06526 2.59022 2.64223 2.04623 2.64300 2.04576 2.86216 2.70179 2.04983 2.58199 2.04848 2.04344 1.60548 1.60143 1.65691 2.18927 2.41093 2.13003 2.07448 2.07836 2.10522 2.05971 2.11818 2.05492 2.14090 2.04822 1.94086 2.09502 1.90466 1.54409 1.95677 1.99561 2.08338 2.02866 1.87874 1.48998 1.97363 1.99115 2.34168 2.34920 1.59219 2.07557 2.04823 2.15792 2.18599 2.08659 2.01053 2.00477 1.88134 1.82831 1.95727 1.91724 1.86577 1.94987 1.84640 1.84172 1.95901 1.95496 1.90509 2.25348 2.00980 2.01941 2.14247 2.12883 2.01156 1.98755 1.94342 1.84465 1.89157 1.92905 1.86372 2.10609 2.03976 2.13734 2.09226 2.00856 2.18217 2.13822 1.92731 2.21674 2.08355 2.06601 2.13338 2.09626 2.09367 2.09326 2.06991 2.15917 2.05345 1.98287 2.13967 2.16061 1.96614 2.16089 2.15616 2.16323 2.08935 2.03046 1.94696 2.09154 2.24439 1.01664 2.77984 -1.15090 -0.86062 1.33509 -2.96551 -3.09221 0.00648 -0.00940 -3.12711 2.12963 0.00410 -2.01583 -0.80606 -2.93159 1.33166 3.12232 -0.00411 -0.27154 2.88521 0.13266 -3.06501 -2.69877 0.38675 2.13798 -2.39946 -0.14176 -1.03130 0.71444 2.97214 -0.00251 -3.11727 -3.11635 0.05207 1.94294 -0.19366 -2.21164 -1.18594 2.96064 0.94266 -3.13493 0.00414 -0.00647 3.13260 3.13131 -0.03076 0.00253 3.12364 -0.07784 3.08225 -2.91434 0.24574 0.06381 -1.98871 2.30064 2.04884 -0.00368 -1.99751 -2.25066 1.98000 -0.01383 1.05635 -2.10051 -3.12245 0.00387 -1.14601 1.98031 0.07993 -3.07449 -3.00183 0.12693 -1.11962 2.05254 1.96301 -1.14801 0.41633 -1.73947 2.47158 -2.71293 1.41445 -0.65768 1.81196 -2.40048 -0.25010 -1.34121 0.72953 2.87991 0.90966 3.05477 -1.21110 -2.25853 -0.11342 1.90390 -1.01464 2.17731 3.09536 0.00412 1.05859 -2.03265 -0.00203 3.11643 -3.14095 -0.02249 0.00986 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8.861232 6.998033 4.482316 6.950833 2.092830 6.778601 4.964789 6.286810 5.757334 3.299031 2.168238 2.722937 1.091476 3.845551 8.225620 9.011914 2.509005 3.316252 10.367733 3.890192 4.458217 4.701520 11.012234 12.363976 6.201559 12.760591 5.226010 7.114098 3.268280 2.375324 6.633009 0.000000 4.919094 11.558850 5.596626 3.218027 2.448776 8.819195 6.760465 3.993767 6.914119 2.087088 6.944373 4.937525 6.057584 5.146967 2.603775 2.163060 3.482857 1.088427 2.468795 8.248277 9.175779 3.180044 2.649025 10.398028 4.353094 3.968305 4.677825 10.976658 12.253445 6.156072 12.652597 5.214273 6.820868 4.011818 3.639138 6.664925 1.776391 0.000000 4.800325 3.754491 5.208057 7.150717 8.667144 3.298683 13.241997 5.517748 2.523307 9.501196 13.991446 4.916746 3.957477 4.821381 6.591438 7.035598 6.569148 8.395785 7.494367 2.179868 1.093230 10.252227 9.906443 2.119356 11.359659 11.036355 11.740161 2.673759 4.072503 13.027223 4.579506 5.743620 4.427799 7.182373 6.945809 2.189354 8.561926 8.757726 0.000000 5.033138 3.123358 6.185578 8.299901 9.503367 2.750005 13.261551 6.146093 3.050804 9.955577 14.052610 5.173892 4.325398 5.589147 7.313393 7.615594 6.878421 9.039520 8.424134 2.110375 1.098166 10.583098 10.335399 2.150307 11.564155 11.327059 11.930096 3.259144 4.366578 13.106655 4.397878 5.735939 4.491207 7.260867 7.286801 3.190961 9.211313 9.561211 1.759100 0.000000 5.414806 12.872051 8.155191 6.439980 5.451351 9.997828 5.724616 5.938047 8.373712 2.076361 5.020374 6.100691 7.604646 7.319601 4.883279 3.620740 3.621372 2.630736 5.558187 9.528815 10.392313 1.082128 3.313542 11.814752 2.167371 3.827822 3.402063 12.612110 13.953656 4.729044 14.212334 6.001369 8.261687 3.513042 3.191618 8.210496 2.190356 3.412064 10.075352 10.423770 0.000000 5.478845 11.581460 5.581206 4.037389 2.010266 8.603856 4.924135 3.975888 7.162801 2.071063 5.806423 4.833930 5.943258 5.103832 2.921951 2.890807 4.067155 2.553719 2.827902 8.363288 9.586718 3.308356 1.092888 10.733235 3.850592 2.199959 3.432238 11.486101 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7.415263 4.563970 11.627961 16.271302 7.101294 5.880734 6.414900 8.477263 9.130816 8.891838 10.433249 9.063703 4.037578 2.874567 12.489301 11.949402 2.158065 13.635630 13.127518 13.950067 1.084724 2.223946 15.255401 3.350456 7.950759 6.195703 9.570186 9.275068 4.259859 10.635845 10.616213 2.534397 3.601608 12.336268 11.339823 14.344042 13.507643 0.000000 9.534835 3.623935 8.091177 10.533067 12.259178 6.100001 17.365306 9.485018 6.592966 13.908283 18.415151 9.162823 7.762101 8.317837 10.654840 11.435482 11.235848 12.787511 11.145044 5.753097 4.756921 14.826406 14.083879 3.364103 15.906271 15.197258 16.096507 2.223503 1.084011 17.327787 2.163000 9.879715 7.776253 11.818437 11.720099 6.555073 13.087588 12.932426 4.880823 5.344691 14.758149 13.404230 16.650485 15.457607 2.636275 0.000000 9.834418 2.462176 8.575836 11.391720 12.759550 5.464851 17.087942 9.794851 6.831950 14.254545 18.327444 9.235914 7.805060 8.648353 11.118460 11.889162 11.559807 13.347396 11.764654 5.658797 5.006377 15.135759 14.290083 3.557416 16.055600 15.239217 16.118752 3.376545 2.208948 17.197905 1.081344 9.697928 7.469664 11.919426 12.180214 7.164041 13.755145 13.607600 5.650961 5.359458 15.176496 13.653207 16.783484 15.397057 4.359052 2.640464 0.000000 10.192789 16.795481 11.984534 10.611905 8.599876 13.663235 2.511990 9.978675 12.699442 6.042231 1.010503 10.115824 11.523250 11.250597 9.116300 8.337533 8.514399 7.540895 9.434384 13.664617 14.882992 5.315450 5.717102 16.190338 3.943252 4.477974 3.359216 17.194919 18.365711 2.029397 18.303702 9.447006 11.698976 7.787986 8.617329 12.913618 7.787907 7.913696 14.884391 14.893800 6.017927 6.660015 3.663520 4.596107 17.168090 19.269685 19.101287 0.000000 9.264019 16.249501 11.294384 9.659181 7.809400 13.154120 3.179883 9.211477 11.959115 4.911053 1.008492 9.403618 10.874422 10.548143 8.219745 7.305333 7.493362 6.334773 8.546115 13.007737 14.129541 3.998898 4.903419 15.487626 2.696283 3.932336 2.630654 16.425156 17.663055 2.077100 17.713213 8.878595 11.201746 6.899085 7.437508 12.051407 6.419479 6.720164 14.020062 14.146762 4.563669 5.932948 2.264253 4.420171 16.305243 18.533804 18.572247 1.724731 0.000000 0.3354080 0.0416310 0.0401293 1 -2164.50451867 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.28D-14 1.00D-09 XBig12= 3.58D+02 5.70D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.28D-14 1.00D-09 XBig12= 6.20D+01 1.45D+00. 147 vectors produced by pass 2 Test12= 5.28D-14 1.00D-09 XBig12= 6.34D-01 1.13D-01. 147 vectors produced by pass 3 Test12= 5.28D-14 1.00D-09 XBig12= 3.64D-03 7.94D-03. 147 vectors produced by pass 4 Test12= 5.28D-14 1.00D-09 XBig12= 9.73D-06 2.29D-04. 140 vectors produced by pass 5 Test12= 5.28D-14 1.00D-09 XBig12= 1.31D-08 6.51D-06. 34 vectors produced by pass 6 Test12= 5.28D-14 1.00D-09 XBig12= 1.26D-11 2.63D-07. 3 vectors produced by pass 7 Test12= 5.28D-14 1.00D-09 XBig12= 1.26D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.51D-15 Solved reduced A of dimension 912 with 150 vectors. Isotropic polarizability for W= 0.000000 368.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT38768.200S 2018-04-13T15:18:18.000 -19.08627 -19.08184 -14.46569 -14.39311 -14.38274 -14.37621 -10.31990 -10.31140 -10.30707 -10.28715 -10.27342 -10.27297 -10.26712 -10.26068 -10.25777 -10.25390 -10.24729 -10.24202 -10.24043 -10.23266 -10.22444 -10.21501 -10.21150 -10.21132 -10.19144 -10.19098 -7.96669 -7.94950 -5.93071 -5.92704 -5.92382 -5.91421 -5.91157 -5.90396 -1.06420 -1.05676 -1.05038 -1.04484 -1.01898 -0.99291 -0.93935 -0.93138 -0.92683 -0.87833 -0.87497 -0.83991 -0.82239 -0.80929 -0.78454 -0.77011 -0.73058 -0.71987 -0.70199 -0.69807 -0.69023 -0.67614 -0.63664 -0.62005 -0.61022 -0.60482 -0.57922 -0.56389 -0.56003 -0.55356 -0.54245 -0.53648 -0.52414 -0.51329 -0.50657 -0.50596 -0.49792 -0.49429 -0.48925 -0.48335 -0.47785 -0.46826 -0.45489 -0.45254 -0.45175 -0.44105 -0.43749 -0.43128 -0.42531 -0.42252 -0.41646 -0.41346 -0.40886 -0.40638 -0.40160 -0.39784 -0.39494 -0.39407 -0.38155 -0.37719 -0.37137 -0.36723 -0.36066 -0.35065 -0.33982 -0.33095 -0.31552 -0.31079 -0.29601 -0.29126 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1.73942 1.74556 1.75982 1.76850 1.77855 1.78662 1.79151 1.80700 1.80820 1.81058 1.81435 1.82121 1.83040 1.84486 1.84799 1.85322 1.85941 1.86104 1.87207 1.87414 1.88180 1.88821 1.89431 1.89847 1.90512 1.90969 1.91238 1.92903 1.93546 1.93942 1.94503 1.95643 1.96245 1.96845 1.97762 1.98095 1.99605 2.00335 2.00886 2.01069 2.01207 2.01843 2.02413 2.04589 2.05843 2.06270 2.06846 2.07499 2.08261 2.09364 2.09653 2.10147 2.10961 2.12099 2.13542 2.14865 2.15238 2.15574 2.18032 2.18312 2.18816 2.20539 2.20947 2.21428 2.21843 2.22494 2.24226 2.24568 2.26149 2.26687 2.27032 2.27290 2.27667 2.30172 2.30519 2.31079 2.33514 2.34604 2.35552 2.36332 2.36532 2.37255 2.38349 2.40724 2.41371 2.42332 2.42984 2.43686 2.44160 2.44351 2.44770 2.45528 2.46769 2.48027 2.48424 2.50682 2.50798 2.51371 2.52769 2.53296 2.53581 2.54287 2.54641 2.54911 2.56315 2.57511 2.57808 2.58750 2.59297 2.60332 2.60695 2.62119 2.62509 2.63805 2.64490 2.65915 2.66647 2.67560 2.69027 2.70049 2.70615 2.71418 2.71870 2.72760 2.74321 2.74912 2.76443 2.77863 2.78319 2.78688 2.81731 2.82647 2.82915 2.84787 2.85629 2.86748 2.88180 2.88519 2.89653 2.91601 2.92798 2.93897 2.95850 2.98034 3.00399 3.01487 3.01740 3.02744 3.05509 3.07957 3.11069 3.13730 3.14225 3.17766 3.20662 3.20893 3.23089 3.24860 3.27172 3.27853 3.29686 3.30913 3.31317 3.34714 3.37731 3.37749 3.43895 3.44272 3.46026 3.47184 3.49677 3.52735 3.57872 3.70786 3.81645 3.91970 3.95293 3.98483 3.99136 4.04044 4.05944 4.08675 4.11784 4.13504 4.15057 4.15308 4.16896 4.17823 4.18322 4.22329 4.29585 4.30160 4.33474 4.37083 4.41456 4.45150 4.46846 4.48249 4.51542 4.57131 4.61073 4.61761 4.67511 4.70222 4.78985 4.93876 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 44 45 46 47 48 49 S S O O O O O N N N N C C C C 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 H 0.089183 0.227458 -0.488410 -0.599395 -0.607809 -0.539119 -0.532752 -0.510539 -0.508963 -0.411306 -0.604961 -0.064598 -0.063135 0.586032 0.265371 0.027648 -0.401755 -0.150524 0.483234 0.601327 -0.312289 0.182392 0.184107 -0.140487 -0.145454 -0.141641 0.102633 -0.083271 -0.069939 0.563831 -0.314386 0.176914 0.175143 0.172630 0.162856 0.302599 0.161027 0.180397 0.142709 0.170780 0.200315 0.206085 0.168989 0.164570 0.111519 0.112147 0.146237 0.311355 0.311248 -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 26 27 28 29 30 31 S S O O O O O N N N N C C C C C C C C C C C C C C C C C C C C 0.089183 0.227458 -0.488410 -0.599395 -0.607809 -0.539119 -0.532752 -0.510539 -0.206364 -0.411306 0.017642 0.112316 0.112008 0.586032 0.265371 0.027648 -0.066269 0.190900 0.483234 0.601327 0.001200 0.382707 0.390192 -0.140487 0.023535 0.022928 0.102633 0.028247 0.042207 0.563831 -0.168149 0.00000 469.103 -69.902 309.261 -9.498 7.233 326.549 494.283 -94.021 385.941 -12.106 13.642 430.456 -2.5070 -0.0024 -0.0013 0.0008 4.4450 7.0187 8.8182 16.2914 23.2079 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4006 16.2434 23.0887 24.1808 31.5219 38.5322 43.4263 54.8146 56.0696 72.4796 88.1720 93.8718 106.9273 126.4503 139.3043 157.5367 171.2858 179.6104 204.3750 225.9133 247.6049 256.2579 268.6784 281.1844 289.2750 295.4734 340.7190 350.6117 357.2098 391.1726 397.1779 414.9335 426.1232 439.0734 445.7768 479.1446 498.7087 506.9729 522.3065 559.6067 569.3783 576.2690 578.3260 601.5981 615.5908 630.9812 662.7946 674.0858 675.9918 697.1288 708.5311 709.4556 725.3353 737.3129 755.3698 758.3653 773.4175 781.8646 800.9406 802.6436 814.9066 830.5422 845.9405 859.9790 877.4847 900.1574 902.7984 917.2183 921.8362 942.4934 952.9960 964.6484 995.4535 1009.3526 1026.1192 1060.2020 1063.4104 1068.2668 1078.6297 1100.6176 1102.1230 1131.8529 1132.6465 1142.4759 1161.5272 1170.0135 1182.2236 1191.2888 1204.8529 1216.6374 1227.4333 1252.8745 1260.4346 1264.2932 1277.4537 1279.7550 1307.9272 1314.9300 1339.1727 1353.4847 1360.7333 1370.9657 1380.9532 1385.1852 1393.9199 1408.1814 1412.5379 1465.1512 1469.9366 1479.5786 1499.9122 1509.6788 1552.8762 1556.1991 1599.1499 1612.2595 1629.7427 1648.6440 1693.5402 1723.3311 1749.8171 1760.1038 1849.2955 3040.6239 3049.1500 3092.9023 3096.3743 3103.2168 3106.6329 3112.5761 3135.9510 3178.7655 3211.9122 3226.7107 3241.3241 3249.2047 3257.7814 3265.0435 3596.1286 3637.6578 3724.5039 7.3659 6.9858 6.7461 5.8564 7.4156 8.6005 8.2317 7.5265 8.7974 4.8274 8.2025 8.0373 6.6833 9.3637 5.3703 7.5171 9.1496 4.5692 7.3618 5.6120 6.4737 7.5147 6.7472 5.9925 11.1404 5.3341 3.5125 4.2332 1.3826 3.3009 3.8918 3.2012 4.2098 2.8975 7.2299 4.7122 4.2477 2.0351 2.9215 3.7135 2.8040 1.4102 4.4807 3.0267 3.5261 3.9697 6.9954 5.3682 5.8158 4.2575 5.1033 1.2183 4.3380 7.1880 4.4802 5.2749 6.7865 4.8638 5.6637 4.9992 7.7118 4.9655 1.5527 3.5311 1.4749 3.3797 1.8416 1.3404 1.4486 2.2865 3.5357 3.1710 1.3524 3.3418 4.3524 2.2276 1.6407 2.9760 1.7373 1.7692 1.2327 7.3503 3.4594 2.1047 1.5843 2.2601 1.7127 2.3814 1.7971 1.3191 1.7468 1.2722 1.6080 1.5633 1.4256 1.4720 1.2122 2.3168 1.5197 1.9315 2.3014 2.0765 2.6578 1.8917 3.6687 2.2453 2.4520 1.0920 1.1106 1.1578 6.4999 1.9317 1.8436 2.0591 5.4712 7.0254 1.2755 7.4715 4.9795 11.0496 8.8567 9.0754 12.8808 1.0667 1.0630 1.1044 1.0875 1.0944 1.0691 1.0965 1.0846 1.1052 1.0898 1.0949 1.0912 1.0929 1.0969 1.0980 1.0470 1.0783 1.1049 0.0003 0.0011 0.0021 0.0020 0.0043 0.0075 0.0091 0.0133 0.0163 0.0149 0.0376 0.0417 0.0450 0.0882 0.0614 0.1099 0.1582 0.0868 0.1812 0.1688 0.2338 0.2907 0.2870 0.2792 0.5493 0.2744 0.2402 0.3066 0.1039 0.2976 0.3617 0.3247 0.4504 0.3291 0.8465 0.6374 0.6224 0.3082 0.4696 0.6852 0.5356 0.2759 0.8830 0.6454 0.7873 0.9312 1.8106 1.4372 1.5658 1.2191 1.5094 0.3613 1.3447 2.3023 1.5061 1.7874 2.3918 1.7518 2.1407 1.8976 3.0173 2.0181 0.6547 1.5386 0.6691 1.6135 0.8843 0.6644 0.7253 1.1967 1.8920 1.7386 0.7896 2.0059 2.7001 1.4753 1.0931 2.0010 1.1909 1.2627 0.8822 5.5480 2.6148 1.6186 1.2594 1.8229 1.4103 1.9912 1.5370 1.1504 1.5505 1.1766 1.5052 1.4723 1.3707 1.4204 1.2218 2.3601 1.6057 2.0847 2.5107 2.2996 2.9862 2.1386 4.1999 2.6232 2.8826 1.3811 1.4138 1.4933 8.6157 2.5939 2.6193 2.9380 8.2434 10.7595 1.9961 11.9649 8.4144 19.3346 15.9774 16.5651 25.9541 5.8106 5.8230 6.2248 6.1428 6.2094 6.0793 6.2588 6.2845 6.5795 6.6242 6.7162 6.7549 6.7982 6.8587 6.8964 7.9775 8.4071 9.0303 3.1901 1.5351 1.9533 2.6421 4.5086 5.0964 8.2171 0.7301 6.7182 1.9083 4.8115 4.0038 6.6084 8.2857 13.1218 58.2648 5.2012 0.8632 11.5713 3.3761 8.8921 4.4700 7.1171 7.1370 6.7469 16.5464 32.3457 41.3334 272.8643 3.2510 2.4664 4.2042 4.2256 7.6590 5.0324 0.6092 55.6771 83.9273 10.5888 27.5983 6.8619 2.7158 16.3202 17.2797 8.1770 32.7783 7.2573 14.5694 10.7385 45.7566 3.3029 77.5507 47.5885 8.2581 17.4002 35.3738 38.1438 55.3474 12.3261 4.5411 8.4339 17.5597 11.5448 14.7274 18.0567 20.5069 2.1823 0.6008 21.0026 0.9842 26.2929 19.9982 0.5847 3.6610 65.0041 81.1892 2.9875 114.2306 1.5467 15.2061 2.6922 123.3346 71.7986 55.7792 8.6235 43.7561 6.7613 43.8172 70.1328 36.9134 25.7067 28.7821 34.9397 151.1109 40.3892 2.0922 38.2388 56.1080 224.2855 9.3417 489.4788 38.7220 156.7739 113.7404 415.4762 94.6212 121.9717 18.1445 10.5172 26.2623 26.4205 68.9328 565.6870 27.8153 4.3505 67.9403 241.1711 192.0313 3.4931 715.5955 410.0297 470.6157 1172.7960 17.7963 35.2344 366.2758 26.2143 1.6792 42.0585 16.4258 19.0829 1.6462 10.5632 9.9229 0.3209 3.3769 1.4039 1.5023 120.0345 68.0424 89.8269 0.01 -0.08 0.06 -0.09 0.10 -0.07 -0.03 -0.09 0.08 -0.05 -0.07 0.06 -0.06 -0.05 0.07 -0.06 -0.04 0.03 0.12 0.06 -0.08 -0.02 -0.08 0.07 -0.01 -0.10 0.04 -0.01 -0.00 0.01 0.13 0.18 -0.14 -0.01 -0.09 0.06 -0.02 -0.10 0.05 -0.02 -0.09 0.07 -0.03 -0.07 0.06 -0.02 -0.05 0.05 0.00 -0.06 0.06 -0.04 -0.03 0.03 -0.05 -0.06 0.06 -0.03 -0.06 0.03 -0.02 -0.05 0.01 0.03 0.04 -0.03 -0.01 -0.01 0.01 -0.01 0.04 -0.04 0.06 0.07 -0.06 0.03 0.02 -0.02 0.07 0.07 -0.06 0.07 0.09 -0.08 0.07 0.19 -0.13 0.11 0.10 -0.09 -0.02 0.20 -0.12 -0.01 -0.09 0.06 -0.03 -0.11 0.05 0.01 -0.05 0.07 0.01 -0.06 0.07 0.01 -0.11 0.04 -0.04 -0.03 0.03 -0.06 -0.03 0.03 0.02 -0.11 0.00 -0.08 -0.05 0.07 0.02 0.04 -0.03 -0.03 -0.04 0.04 0.09 0.10 -0.08 0.03 0.02 -0.02 0.14 0.07 -0.08 0.13 0.24 -0.16 -0.04 0.26 -0.15 0.16 0.21 -0.16 0.11 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