Gaussian 16 GINC-OCTOPUS GMALLOCI cefonicid opt 6-31G** ES64L-G16RevA.03 14-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 51 51 (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 524.4229999999999 -2 1 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;12;13;14;15;16;17;4;5;6;7;8;9;10;11;1;2;3;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nS0S0S0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7335,-.2496,1.5496;-2.9511,.2877,.6294;-5.7569,1.8437,-1.8938;1.6141,-3.3139,-1.9445;-1.1826,-4.0695,-.648;5.6942,-1.3935,.4365;-2.0515,-2.1123,-1.4508;6.8641,.2507,-1.4414;-5.6969,3.351,-2.5117;-4.6354,1.0854,-2.4085;-7.1188,1.3584,-1.9861;.9304,-2.306,.0748;3.6671,-1.1293,-.664;-5.5576,1.209,.74;-5.2091,-.495,2.0352;-6.736,.9695,1.3322;-6.5167,-.074,2.1228;1.9405,-1.9782,1.0644;2.9794,-2.2608,-.0429;1.77,-2.7831,-.8697;-.3999,-2.1053,.2589;-.8646,-1.3169,1.2572;.0439,-.5146,2.1861;-2.3258,-1.11,1.5764;4.9861,-.7884,-.3656;-1.3095,-2.7295,-.7134;5.4824,.4131,-1.1576;5.2892,1.7025,-.3946;-4.634,.3123,1.1739;4.1043,2.4251,-.5348;6.2955,2.1703,.4507;-5.4224,2.2919,-.201;3.9256,3.6154,.1699;6.1167,3.3607,1.1554;4.9317,4.0832,1.015;7.3552,.193,-.6185;3.2007,-.5452,-1.3433;2.0391,-2.597,1.9563;3.9092,-2.7921,.16;.0931,-1.1542,3.0673;-.4705,.445,2.2372;-2.3257,-.8638,2.6382;-2.7983,-2.0292,1.2302;4.9618,.4691,-2.1136;3.3179,2.0596,-1.1951;7.2214,1.6057,.5605;-4.3677,2.5442,-.0911;-6.1877,2.983,.1523;2.9997,4.18,.0602;6.903,3.7263,1.8158;4.7919,5.0134,1.5657; 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 cefonicid 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 R53 R54 1 1 2 2 3 3 3 3 4 5 6 7 8 8 12 12 12 13 13 13 14 14 14 15 15 16 18 18 19 19 21 21 22 22 23 23 24 24 25 27 27 28 28 30 30 31 31 32 32 33 33 34 34 35 18 23 24 29 9 10 11 32 20 26 25 26 27 36 18 20 21 19 25 37 16 29 32 17 29 17 19 38 20 39 22 26 23 24 40 41 42 43 27 28 44 30 31 33 45 34 46 47 48 35 49 35 50 51 1.8073 1.8249 1.8004 1.769 1.6301 1.4483 1.4487 1.7828 1.2088 1.3476 1.2292 1.2146 1.4199 0.96 1.4516 1.3508 1.3579 1.4625 1.3946 1.01 1.3404 1.3584 1.441 1.3765 1.3131 1.3274 1.5444 1.09 1.5553 1.09 1.3543 1.4705 1.5271 1.5099 1.09 1.09 1.09 1.09 1.5222 1.5106 1.09 1.3949 1.395 1.3948 1.09 1.3949 1.09 1.09 1.09 1.3947 1.09 1.395 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|estimate D2E/DX2|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 A90 A91 A92 A93 18 24 9 9 9 10 10 11 27 18 18 20 19 19 25 16 16 29 17 14 15 1 1 1 12 12 19 13 13 13 18 18 20 4 4 12 12 12 22 21 21 23 1 1 1 22 22 40 2 2 2 22 22 42 6 6 13 5 5 7 8 8 8 25 25 28 27 27 30 2 2 14 28 28 33 28 28 34 3 3 3 14 14 47 30 30 35 31 31 35 33 33 34 1 2 3 3 3 3 3 3 8 12 12 12 13 13 13 14 14 14 15 16 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 23 29 10 11 32 11 32 32 36 20 21 21 25 37 37 29 32 32 29 17 16 12 19 38 19 38 38 18 20 39 20 39 39 12 19 19 22 26 26 23 24 24 22 40 41 40 41 41 22 42 43 42 43 43 13 27 27 7 21 21 25 28 44 28 44 44 30 31 31 14 15 15 33 45 45 34 46 46 14 47 48 47 48 48 35 49 49 35 50 50 34 51 51 93.4853 100.3294 108.7178 108.6746 96.9238 121.9986 108.8913 108.7291 109.4712 97.1187 123.7741 139.1071 122.8852 121.057 116.0578 109.7952 120.3494 129.8553 105.6494 104.9726 111.0676 108.6215 116.3937 109.4915 86.4446 119.511 114.9559 118.6339 113.5583 93.1581 85.3837 121.9742 126.7693 134.1572 136.0872 89.5994 121.4759 116.9757 121.4839 123.3744 124.5877 112.0339 114.517 108.9921 108.9922 102.1412 102.141 120.0002 109.3474 109.6971 109.6972 103.6977 103.6979 120.0002 124.3409 122.7004 112.9523 126.3191 109.3753 124.3056 109.3288 108.8466 107.1769 111.6674 109.9498 109.7576 120.0018 120.0018 119.9964 123.8954 127.5894 108.5152 120.0091 120.0011 119.9898 119.9904 120.0098 119.9998 114.4267 109.599 109.5989 101.472 101.4721 119.9997 119.9973 120.0022 120.0005 120.0038 119.994 120.0023 120.0031 119.9897 120.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D132 D133 D134 23 23 23 18 18 18 29 29 29 24 24 9 9 9 10 10 10 11 11 11 36 36 36 20 20 20 21 21 21 18 18 21 21 18 18 20 20 25 25 25 37 37 37 19 19 37 37 29 32 16 16 32 32 16 16 16 29 29 29 29 17 17 14 1 1 1 12 12 12 38 38 38 13 13 18 18 39 39 12 12 26 26 12 12 22 22 21 21 21 24 24 24 21 21 21 23 23 23 6 6 6 13 13 13 8 8 25 25 44 44 27 27 31 31 27 27 30 30 28 28 45 45 28 28 46 46 30 30 49 49 31 31 50 50 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 18 18 18 23 23 23 24 24 24 29 29 32 32 32 32 32 32 32 32 32 27 27 27 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 25 25 25 25 16 16 29 29 29 29 32 32 32 32 32 32 17 29 29 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 26 26 26 26 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 12 19 38 22 40 41 22 42 43 14 15 14 47 48 14 47 48 14 47 48 25 28 44 1 19 38 1 19 38 4 19 4 19 22 26 22 26 18 20 39 18 20 39 6 27 6 27 17 17 2 15 2 15 3 47 48 3 47 48 16 2 14 15 13 20 39 13 20 39 13 20 39 4 12 4 12 4 12 23 24 23 24 5 7 5 7 1 40 41 1 40 41 2 42 43 2 42 43 8 28 44 8 28 44 30 31 30 31 30 31 33 45 33 45 34 46 34 46 35 49 35 49 35 50 35 50 34 51 34 51 33 51 33 51 60.9912 156.3945 -71.1275 -46.6936 66.9748 -160.362 179.9999 -66.9043 66.9038 -179.9355 0.0026 172.4438 -74.3779 59.2654 -75.0227 38.1557 171.7989 60.0016 173.1799 -53.1768 -60.5824 61.6371 -179.7182 126.335 9.6514 -107.1298 -53.5965 -170.2801 72.9387 174.5932 -9.5648 -5.4938 170.3482 14.7728 -168.1077 -165.1233 11.9962 103.9647 -158.1016 -25.4084 -76.0353 21.8984 154.5916 -0.005 179.0899 179.995 -0.91 -0.009 -179.9752 179.9304 -0.0179 -0.1077 179.944 -90.0503 152.0389 27.8603 89.9912 -27.9195 -152.0982 -0.0434 -179.9098 0.036 0.0321 -3.0015 -117.3805 111.5066 106.0445 -8.3346 -139.4475 -132.928 112.693 -18.4199 65.3497 -110.3489 -175.3572 8.9442 -48.2817 136.0197 4.5713 -176.2173 -172.4183 6.7931 62.8889 -117.1231 -119.9919 59.9961 18.9681 -98.6768 136.613 -160.3315 82.0236 -42.6866 -89.6546 153.3925 27.2985 89.6349 -27.318 -153.412 33.0915 -87.42 150.4955 -146.0204 93.4681 -28.6165 149.2352 -30.7939 -89.9718 89.9991 32.2232 -147.8059 179.981 -0.0187 0.0101 -179.9897 -179.9815 0.0185 -0.0106 179.9894 -0.0067 179.9934 179.9931 -0.0068 0.0077 -179.9925 -179.9923 0.0075 0.0038 -179.9962 -179.9963 0.0037 -0.0043 179.9957 179.9959 -0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 51 1.00e+00 60 F Berny optimization. local minimum Step number 110 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00276 0.00349 0.00444 0.00547 0.00571 0.00732 0.00796 0.00821 0.01023 0.01199 0.01212 0.01300 0.01349 0.01541 0.01572 0.01694 0.01869 0.02119 0.02153 0.02157 0.02159 0.02159 0.02161 0.02166 0.02186 0.02239 0.02677 0.02935 0.03578 0.03766 0.04104 0.04207 0.04902 0.05117 0.05358 0.05613 0.05833 0.06290 0.06375 0.06596 0.06830 0.06909 0.07129 0.07598 0.07659 0.08236 0.08526 0.09041 0.09645 0.10894 0.11270 0.11449 0.11534 0.12032 0.12370 0.12838 0.13123 0.14311 0.15765 0.15917 0.15979 0.16001 0.16005 0.16058 0.16567 0.18241 0.18572 0.20033 0.20765 0.21445 0.21994 0.22001 0.22181 0.22836 0.23115 0.23540 0.23856 0.24124 0.24309 0.24618 0.24861 0.25012 0.25141 0.25231 0.25270 0.25391 0.25650 0.25999 0.26508 0.26679 0.26832 0.27143 0.27602 0.28484 0.29238 0.29841 0.30763 0.31138 0.32085 0.33020 0.34237 0.34685 0.34734 0.34763 0.34799 0.34809 0.34813 0.34813 0.34815 0.34822 0.34823 0.34865 0.34941 0.35037 0.35207 0.35404 0.36927 0.39697 0.40854 0.41682 0.42455 0.42878 0.43641 0.43797 0.45979 0.46295 0.46396 0.46434 0.46514 0.46788 0.47335 0.47994 0.49065 0.51003 0.52798 0.53626 0.55702 0.57449 0.59671 0.63945 0.67387 0.91115 0.92378 0.96695 0.97252 1.00296 -1.55731181e-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 R53 R54 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 A90 A91 A92 A93 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 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0.13564 0.85873 -2.22736 2.97398 -0.11211 -1.35554 1.84156 0.06046 -3.06121 3.14142 0.01975 0.52514 -2.63673 -2.55731 0.56401 0.34330 -1.82898 2.41338 -2.81691 1.29401 -0.74682 -1.47434 2.71876 0.54731 1.68499 -0.40508 -2.57654 -0.13979 -2.28957 1.92430 3.03472 0.88494 -1.18438 2.37788 -0.78077 -1.79625 1.32829 0.24761 -2.91104 3.10934 -0.04583 -0.01534 3.11268 -3.11422 0.04093 0.01057 -3.11747 0.00919 3.13897 -3.11882 0.01096 0.00034 -3.14033 3.12821 -0.01246 0.00185 3.13598 -3.12787 0.00626 -0.00660 -3.14074 3.13407 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000180 0.000033 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -6.633228e-12 Optimization completed on the basis of negligible forces. -- 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 R53 R54 1 1 2 2 3 3 3 3 4 5 6 7 8 8 12 12 12 13 13 13 14 14 14 15 15 16 18 18 19 19 21 21 22 22 23 23 24 24 25 27 27 28 28 30 30 31 31 32 32 33 33 34 34 35 18 23 24 29 9 10 11 32 20 26 25 26 27 36 18 20 21 19 25 37 16 29 32 17 29 17 19 38 20 39 22 26 23 24 40 41 42 43 27 28 44 30 31 33 45 34 46 47 48 35 49 35 50 51 1.8344 1.8436 1.8714 1.7589 1.4881 1.4894 1.487 1.8429 1.2099 1.2518 1.2324 1.2619 1.4109 0.9775 1.4603 1.3865 1.4062 1.435 1.3546 1.012 1.3587 1.3585 1.4436 1.359 1.3295 1.2909 1.5627 1.0922 1.5544 1.091 1.3542 1.5426 1.517 1.5023 1.0964 1.0947 1.091 1.086 1.5501 1.5192 1.1023 1.3993 1.4017 1.3981 1.0873 1.3937 1.0855 1.0907 1.0894 1.395 1.0858 1.399 1.0861 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 A91 A92 A93 18 24 9 9 9 10 10 11 27 18 18 20 19 19 25 16 16 29 17 14 15 1 1 1 12 12 19 13 13 13 18 18 20 4 4 12 12 12 22 21 21 23 1 1 1 22 22 40 2 2 2 22 22 42 6 6 13 5 5 7 8 8 8 25 25 28 27 27 30 2 2 14 28 28 33 28 28 34 3 3 3 14 14 47 30 30 35 31 31 35 33 33 34 1 2 3 3 3 3 3 3 8 12 12 12 13 13 13 14 14 14 15 16 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 23 29 10 11 32 11 32 32 36 20 21 21 25 37 37 29 32 32 29 17 16 12 19 38 19 38 38 18 20 39 20 39 39 12 19 19 22 26 26 23 24 24 22 40 41 40 41 41 22 42 43 42 43 43 13 27 27 7 21 21 25 28 44 28 44 44 30 31 31 14 15 15 33 45 45 34 46 46 14 47 48 47 48 48 35 49 49 35 50 50 34 51 51 93.7838 100.4236 114.4908 114.3761 102.3089 113.9548 104.4697 105.4903 104.3629 95.1708 126.352 134.1588 122.6973 118.915 118.371 108.1838 121.2249 130.5683 106.1189 106.4489 111.4144 110.8119 117.0265 109.7463 88.1129 113.3518 116.1785 120.0877 116.7132 108.0525 84.8261 112.1426 113.715 133.9362 134.8376 91.1392 118.8771 116.1395 124.8991 125.2759 121.1234 113.592 116.7245 108.5078 104.6916 110.3548 109.4389 106.5389 112.5447 106.2812 103.2821 112.1066 111.9731 110.1687 123.8878 119.1024 116.9806 128.4742 115.388 116.1255 107.4649 111.5759 110.5301 112.4552 106.1084 108.5753 120.6896 120.0435 119.2598 123.9712 128.2048 107.8232 120.4297 119.7904 119.7753 120.3107 119.2405 120.4442 113.3328 107.6171 108.2712 108.9139 108.4879 110.2047 120.0255 119.7574 120.2136 120.2021 119.7872 120.0107 119.7667 120.1409 120.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D131 D132 D133 23 23 23 18 18 18 29 29 29 24 24 9 9 9 10 10 10 11 11 11 36 36 36 20 20 20 21 21 21 18 18 21 21 18 18 20 20 25 25 25 37 37 37 19 19 37 37 29 32 16 16 32 32 16 16 16 29 29 29 29 17 17 14 1 1 1 12 12 12 38 38 38 13 13 18 18 39 39 12 12 26 26 12 12 22 22 21 21 21 24 24 24 21 21 21 23 23 23 6 6 6 13 13 13 8 8 25 25 44 44 27 27 31 31 27 27 30 30 28 28 45 45 28 28 46 46 30 30 49 49 31 31 50 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 18 18 18 23 23 23 24 24 24 29 29 32 32 32 32 32 32 32 32 32 27 27 27 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 25 25 25 25 16 16 29 29 29 29 32 32 32 32 32 32 17 29 29 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 26 26 26 26 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 12 19 38 22 40 41 22 42 43 14 15 14 47 48 14 47 48 14 47 48 25 28 44 1 19 38 1 19 38 4 19 4 19 22 26 22 26 18 20 39 18 20 39 6 27 6 27 17 17 2 15 2 15 3 47 48 3 47 48 16 2 14 15 13 20 39 13 20 39 13 20 39 4 12 4 12 4 12 23 24 23 24 5 7 5 7 1 40 41 1 40 41 2 42 43 2 42 43 8 28 44 8 28 44 30 31 30 31 30 31 33 45 33 45 34 46 34 46 35 49 35 49 35 50 35 50 34 51 34 51 33 51 33 54.6924 153.5713 -71.2505 -44.0387 81.3565 -165.1837 -105.0808 17.9943 133.9711 155.5112 -24.1292 -175.8743 -55.3861 63.7215 -56.237 64.2512 -176.6412 64.2032 -175.3087 -56.201 8.8488 132.56 -106.5181 111.444 -6.8412 -124.6528 -47.8031 -166.0883 76.1001 -169.993 6.8756 -13.4333 163.4354 12.5263 -164.3001 -138.008 45.1655 120.4311 -139.4962 -9.8849 -58.0569 42.0157 171.627 -1.1864 176.8285 177.3095 -4.6756 1.0501 179.4788 179.56 -0.7368 1.329 -178.9679 -88.9794 151.2702 31.3019 89.0553 -30.6951 -150.6635 0.5359 179.8335 0.1467 -0.9829 11.6071 -106.3746 140.1009 124.0813 6.0996 -107.4249 -120.7222 121.2961 7.7716 49.2015 -127.6185 170.3967 -6.4233 -77.6665 105.5135 3.4642 -175.3945 179.9902 1.1315 30.0882 -151.0733 -146.5232 32.3153 19.6694 -104.7927 138.2766 -161.3967 74.1412 -42.7895 -84.4736 155.7737 31.3586 96.5431 -23.2096 -147.6247 -8.0092 -131.1821 110.2547 173.8768 50.7039 -67.8594 136.2427 -44.7342 -102.9169 76.1062 14.1873 -166.7897 178.152 -2.6262 -0.8786 178.3432 -178.4316 2.3454 0.6054 -178.6176 0.5268 179.8497 -178.6952 0.6277 0.0196 -179.9278 179.2332 -0.7142 0.1061 179.6787 -179.2137 0.3589 -0.3782 -179.951 179.5691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 524.4229999999999 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;12;13;14;15;16;17;4;5;6;7;8;9;10;11;1;2;3;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nS0S0S0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7335,-.2496,1.5496;-2.9511,.2877,.6294;-5.7569,1.8437,-1.8938;1.6141,-3.3139,-1.9445;-1.1826,-4.0695,-.648;5.6942,-1.3935,.4365;-2.0515,-2.1123,-1.4508;6.8641,.2507,-1.4414;-5.6969,3.351,-2.5117;-4.6354,1.0854,-2.4085;-7.1188,1.3584,-1.9861;.9304,-2.306,.0748;3.6671,-1.1293,-.664;-5.5576,1.209,.74;-5.2091,-.495,2.0352;-6.736,.9695,1.3322;-6.5167,-.074,2.1228;1.9405,-1.9782,1.0644;2.9794,-2.2608,-.0429;1.77,-2.7831,-.8697;-.3999,-2.1053,.2589;-.8646,-1.3169,1.2572;.0439,-.5146,2.1861;-2.3258,-1.11,1.5764;4.9861,-.7884,-.3656;-1.3095,-2.7295,-.7134;5.4824,.4131,-1.1576;5.2892,1.7025,-.3946;-4.634,.3123,1.1739;4.1043,2.4251,-.5348;6.2955,2.1703,.4507;-5.4224,2.2919,-.201;3.9256,3.6154,.1699;6.1167,3.3607,1.1554;4.9317,4.0832,1.015;7.3552,.193,-.6185;3.2007,-.5452,-1.3433;2.0391,-2.597,1.9563;3.9092,-2.7921,.16;.0931,-1.1542,3.0673;-.4705,.445,2.2372;-2.3257,-.8638,2.6382;-2.7983,-2.0292,1.2302;4.9618,.4691,-2.1136;3.3179,2.0596,-1.1951;7.2214,1.6057,.5605;-4.3677,2.5442,-.0911;-6.1877,2.983,.1523;2.9997,4.18,.0602;6.903,3.7263,1.8158;4.7919,5.0134,1.5657; 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0.001888068 -0.003903631 0.019618416 -0.007753842 0.009681663 0.012604507 -0.009133796 0.002372950 -0.001407945 -0.000096939 -0.001829453 -0.001170501 -0.001777821 0.000477884 -0.002263957 -0.001533619 0.151683879 0.022537428 4 -2820.64222503 PT264814.700S 2018-04-14T15:05:00.000 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 44 45 46 47 48 49 50 51 S S S O O O O O O O O N N N N N N 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 0.083487 0.206168 1.084087 -0.510399 -0.709674 -0.548721 -0.569908 -0.561947 -0.755180 -0.563275 -0.564835 -0.464452 -0.537817 -0.304071 -0.368669 -0.083927 -0.145747 -0.073210 -0.028907 0.561251 0.339168 -0.057608 -0.387262 -0.366122 0.607130 0.417921 0.004628 0.122004 0.322475 -0.123387 -0.131482 -0.251459 -0.103783 -0.105555 -0.095740 0.329580 0.293761 0.183976 0.143805 0.171397 0.163443 0.167373 0.174549 0.144769 0.105539 0.091966 0.181561 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0.56680 0.56916 0.58070 0.58456 0.59131 0.59570 0.59756 0.59937 0.60206 0.60939 0.61158 0.61420 0.61859 0.62094 0.62410 0.63110 0.63865 0.64080 0.65590 0.65872 0.65971 0.66396 0.67125 0.67156 0.67888 0.68125 0.68361 0.70199 0.70462 0.70782 0.72632 0.72896 0.73042 0.73969 0.75083 0.75553 0.75932 0.76337 0.77483 0.77938 0.78327 0.78632 0.79394 0.80192 0.80734 0.81247 0.81894 0.82050 0.82126 0.82453 0.82812 0.83240 0.83432 0.83869 0.84642 0.84863 0.85564 0.86073 0.86095 0.86400 0.86646 0.88080 0.88819 0.89556 0.89731 0.90134 0.90479 0.91235 0.92052 0.92541 0.92975 0.93779 0.94101 0.94483 0.94663 0.95992 0.96314 0.97210 0.97461 0.98422 0.99072 0.99696 1.00730 1.01065 1.01269 1.01773 1.02264 1.02341 1.03071 1.03239 1.03524 1.04750 1.05135 1.05295 1.05576 1.06479 1.06769 1.07827 1.08191 1.08518 1.09778 1.10276 1.10906 1.11560 1.11775 1.12302 1.13438 1.14259 1.14772 1.15680 1.16676 1.17390 1.17661 1.20389 1.20960 1.21701 1.22003 1.22680 1.23458 1.23762 1.25807 1.26565 1.26972 1.28051 1.28259 1.29395 1.30519 1.31380 1.32035 1.34385 1.34612 1.35473 1.37872 1.38275 1.39225 1.39682 1.40185 1.40727 1.41125 1.41387 1.41936 1.42714 1.43483 1.44624 1.44996 1.47548 1.48351 1.50208 1.51092 1.51669 1.51804 1.53027 1.53826 1.55723 1.56909 1.57580 1.58669 1.58844 1.61260 1.62286 1.62990 1.66532 1.66888 1.67550 1.68005 1.69026 1.71535 1.71793 1.72747 1.73011 1.74238 1.74820 1.75319 1.76510 1.77208 1.78319 1.79024 1.79323 1.79714 1.80947 1.81550 1.82495 1.82713 1.83048 1.83175 1.83941 1.84549 1.84914 1.85134 1.85165 1.85422 1.86015 1.86701 1.88001 1.88602 1.89219 1.90049 1.91287 1.91700 1.91907 1.92430 1.92981 1.93247 1.93952 1.94256 1.94922 1.95225 1.95573 1.96332 1.96602 1.97552 1.97922 1.98414 1.99480 2.00253 2.01460 2.01569 2.02663 2.04422 2.05251 2.05308 2.05698 2.06576 2.07188 2.07516 2.08107 2.08493 2.09638 2.12329 2.12513 2.12929 2.14175 2.14667 2.14940 2.16439 2.17690 2.19130 2.19437 2.21252 2.22291 2.23934 2.24534 2.25027 2.25446 2.26102 2.27221 2.27451 2.28552 2.29144 2.29541 2.30196 2.31685 2.31871 2.32509 2.33463 2.34292 2.35161 2.35884 2.36875 2.37621 2.38333 2.38349 2.39702 2.40857 2.41200 2.41674 2.42222 2.42868 2.43813 2.44289 2.45004 2.46377 2.46958 2.48575 2.48795 2.49393 2.50126 2.51217 2.51977 2.54193 2.55011 2.55529 2.56005 2.57661 2.58277 2.59129 2.59516 2.59843 2.61318 2.61863 2.63573 2.64315 2.64529 2.64891 2.65826 2.66579 2.67747 2.68331 2.68966 2.69806 2.70663 2.72220 2.72906 2.73389 2.74464 2.74832 2.75794 2.78487 2.80249 2.80431 2.80592 2.81067 2.82593 2.83311 2.85800 2.86652 2.87143 2.87804 2.88717 2.89591 2.90438 2.92113 2.94549 2.95777 2.97208 2.98108 3.00546 3.01735 3.02347 3.05665 3.07333 3.08054 3.11106 3.13445 3.14674 3.19423 3.22105 3.23805 3.24846 3.26915 3.29512 3.29753 3.31591 3.33301 3.35612 3.38187 3.43337 3.44243 3.44491 3.44835 3.48650 3.50276 3.50687 3.51575 3.52778 3.69188 3.81766 3.86502 3.88560 3.89329 3.91366 3.92676 3.96471 3.97300 4.05243 4.07567 4.09430 4.13014 4.13815 4.15784 4.18361 4.18563 4.19704 4.20329 4.23554 4.28692 4.31897 4.37913 4.40975 4.42298 4.45247 4.49225 4.50798 4.51498 4.52919 4.61880 4.66479 4.71319 4.83814 4.95290 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 50 51 S S S O O O O O O O O N N N N N N 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 0.070313 0.170613 1.089738 -0.505744 -0.631709 -0.562017 -0.623261 -0.579446 -0.625652 -0.622288 -0.618888 -0.485074 -0.503181 -0.290796 -0.378614 -0.082933 -0.127634 -0.065228 -0.062458 0.578561 0.216893 0.056534 -0.401622 -0.383101 0.591210 0.489446 0.045939 0.099568 0.308779 -0.149052 -0.119571 -0.271100 -0.097906 -0.099307 -0.097057 0.328028 0.298891 0.169099 0.177133 0.169393 0.163526 0.163439 0.168720 0.131816 0.109914 0.104636 0.179084 0.180120 0.108447 0.107199 0.106600 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 33.9906 6.0058 10.7403 36.1495 -494.7981 -313.0714 -263.8263 53.5534 -25.1378 -27.2409 -137.5662 44.1606 93.4056 53.5534 -25.1378 -27.2409 1207.4628 144.6342 -27.1101 283.9663 -464.7934 175.8055 244.4111 -37.1423 138.7975 -22.2762 -33757.1487 -8304.1933 -2859.7511 3177.2248 -1026.5918 1016.4014 -535.6284 -56.8259 -234.7920 -6521.3031 -5031.8704 -1863.2663 302.1327 -199.9188 626.8655 0 -2820.642225 2.937E-9 7.902E-7 -102.2770799,32.8323004,69.4447795,39.8156583,-18.6893201,-20.2529277 C01 [X(C18H16N6O8S3)] 12.5122295 2.743728 4.384674 0.000000104 -0.000000558 -0.000000326 -0.000000183 0.000000669 0.000000218 -0.000000004 0.000001498 0.000001749 -0.000000804 0.000000737 -0.000001201 -0.000000937 0.000000680 -0.000001597 -0.000000301 -0.000000729 -0.000001489 -0.000000736 0.000000942 -0.000000812 -0.000000095 -0.000000720 -0.000000867 -0.000000093 0.000001960 0.000001897 -0.000000166 0.000001583 0.000001266 0.000000314 0.000001343 0.000002164 -0.000000459 -0.000000002 -0.000001100 -0.000000266 -0.000000221 -0.000000880 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AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;12;13;14;15;16;17;4;5;6;7;8;9;10;11;1;2;3;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nS0S0S0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3297,-.295,1.4912;-3.4826,-.8184,.0726;-5.9201,2.1806,-1.3516;1.7828,-2.6193,-2.2722;-.4747,-4.5606,-1.2201;5.8012,-1.5985,.1215;-2.3036,-3.2266,-1.2405;7.0894,.5722,-.4694;-5.655,2.7616,-2.6957;-6.2044,.7186,-1.3561;-6.8566,2.9752,-.5133;.9819,-2.529,-.0218;3.7366,-.8264,-.4756;-4.242,1.7356,.787;-4.076,.4102,2.5001;-4.5682,2.4554,1.8922;-4.4509,1.6545,2.8978;1.895,-1.9589,.965;3.0197,-2.017,-.1183;1.8789,-2.4598,-1.0768;-.4204,-2.5771,.0701;-1.0391,-1.8391,1.0223;-.348,-.8846,1.9775;-2.5237,-1.9305,1.2328;5.0792,-.7115,-.3376;-1.1321,-3.5456,-.8968;5.7272,.6059,-.8351;5.0312,1.8389,-.2844;-3.9491,.4679,1.1779;4.155,2.5814,-1.0838;5.2474,2.2325,1.0435;-4.2775,2.3277,-.5291;3.4879,3.6928,-.5599;4.5867,3.3438,1.5642;3.7017,4.0749,.7646;7.2303,-.3381,-.1423;3.2192,-.0298,-.8245;2.037,-2.5947,1.8416;3.749,-2.8018,.0878;-.2848,-1.3265,2.979;-.945,.0276,2.0765;-2.8137,-1.6405,2.2438;-2.9066,-2.9203,1.0028;5.6212,.6035,-1.9323;4.0017,2.2999,-2.1228;5.9443,1.6697,1.6566;-3.5451,1.8258,-1.1625;-4.0344,3.3858,-.4386;2.8123,4.2626,-1.1907;4.7615,3.6419,2.5938;3.1886,4.9408,1.1719; Gaussian 16 GINC-OCTOPUS GMALLOCI cefonicid 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 0 0 524.4229999999999 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;12;13;14;15;16;17;4;5;6;7;8;9;10;11;1;2;3;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nS0S0S0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3297,-.295,1.4912;-3.4826,-.8184,.0726;-5.9201,2.1806,-1.3516;1.7828,-2.6193,-2.2722;-.4747,-4.5606,-1.2201;5.8012,-1.5985,.1215;-2.3036,-3.2266,-1.2405;7.0894,.5722,-.4694;-5.655,2.7616,-2.6957;-6.2044,.7186,-1.3561;-6.8566,2.9752,-.5133;.9819,-2.529,-.0218;3.7366,-.8264,-.4756;-4.242,1.7356,.787;-4.076,.4102,2.5001;-4.5682,2.4554,1.8922;-4.4509,1.6545,2.8978;1.895,-1.9589,.965;3.0197,-2.017,-.1183;1.8789,-2.4598,-1.0768;-.4204,-2.5771,.0701;-1.0391,-1.8391,1.0223;-.348,-.8846,1.9775;-2.5237,-1.9305,1.2328;5.0792,-.7115,-.3376;-1.1321,-3.5455,-.8968;5.7272,.6059,-.8351;5.0312,1.8389,-.2843;-3.9491,.4679,1.1779;4.155,2.5814,-1.0838;5.2474,2.2325,1.0435;-4.2775,2.3277,-.5291;3.4879,3.6928,-.5599;4.5867,3.3438,1.5642;3.7017,4.0749,.7646;7.2303,-.3381,-.1423;3.2192,-.0298,-.8245;2.037,-2.5947,1.8416;3.749,-2.8018,.0878;-.2848,-1.3265,2.979;-.945,.0276,2.0765;-2.8137,-1.6405,2.2438;-2.9066,-2.9203,1.0028;5.6212,.6035,-1.9323;4.0017,2.2999,-2.1228;5.9443,1.6697,1.6566;-3.5451,1.8258,-1.1625;-4.0344,3.3858,-.4386;2.8123,4.2626,-1.1907;4.7615,3.6419,2.5938;3.1886,4.9408,1.1719; cefonicid 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 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 3 4 5 6 7 8 8 12 12 12 13 13 13 14 14 14 15 15 16 18 18 19 19 21 21 22 22 23 23 24 24 25 27 27 28 28 30 30 31 31 32 32 33 33 34 34 35 18 23 24 29 9 10 11 32 20 26 25 26 27 36 18 20 21 19 25 37 16 29 32 17 29 17 19 38 20 39 22 26 23 24 40 41 42 43 27 28 44 30 31 33 45 34 46 47 48 35 49 35 50 51 1.8344 1.8436 1.8714 1.7589 1.4881 1.4894 1.487 1.8429 1.2099 1.2518 1.2324 1.2619 1.4109 0.9775 1.4603 1.3865 1.4062 1.435 1.3546 1.012 1.3587 1.3585 1.4436 1.359 1.3295 1.2909 1.5627 1.0922 1.5544 1.091 1.3542 1.5426 1.517 1.5023 1.0964 1.0947 1.091 1.086 1.5501 1.5192 1.1023 1.3993 1.4017 1.3981 1.0873 1.3937 1.0855 1.0907 1.0894 1.395 1.0858 1.399 1.0861 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A90 A91 A92 A93 18 24 9 9 9 10 10 11 27 18 18 20 19 19 25 16 16 29 17 14 15 1 1 1 12 12 19 13 13 13 18 18 20 4 4 12 12 12 22 21 21 23 1 1 1 22 22 40 2 2 2 22 22 42 6 6 13 5 5 7 8 8 8 25 25 28 27 27 30 2 2 14 28 28 33 28 28 34 3 3 3 14 14 47 30 30 35 31 31 35 33 33 34 1 2 3 3 3 3 3 3 8 12 12 12 13 13 13 14 14 14 15 16 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 23 29 10 11 32 11 32 32 36 20 21 21 25 37 37 29 32 32 29 17 16 12 19 38 19 38 38 18 20 39 20 39 39 12 19 19 22 26 26 23 24 24 22 40 41 40 41 41 22 42 43 42 43 43 13 27 27 7 21 21 25 28 44 28 44 44 30 31 31 14 15 15 33 45 45 34 46 46 14 47 48 47 48 48 35 49 49 35 50 50 34 51 51 93.7838 100.4236 114.4908 114.3761 102.3089 113.9548 104.4697 105.4903 104.3629 95.1708 126.352 134.1588 122.6973 118.915 118.371 108.1838 121.2249 130.5683 106.1189 106.4489 111.4144 110.8119 117.0265 109.7463 88.1129 113.3518 116.1785 120.0877 116.7132 108.0525 84.8261 112.1426 113.715 133.9362 134.8376 91.1392 118.8771 116.1395 124.8991 125.2759 121.1234 113.592 116.7245 108.5078 104.6916 110.3548 109.4389 106.5389 112.5447 106.2812 103.2821 112.1066 111.9731 110.1687 123.8878 119.1024 116.9806 128.4742 115.388 116.1255 107.4649 111.5759 110.5301 112.4552 106.1084 108.5753 120.6896 120.0435 119.2598 123.9712 128.2048 107.8232 120.4297 119.7904 119.7753 120.3107 119.2405 120.4442 113.3328 107.6171 108.2712 108.9139 108.4879 110.2047 120.0255 119.7574 120.2136 120.2021 119.7872 120.0107 119.7667 120.1409 120.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D132 D133 D134 23 23 23 18 18 18 29 29 29 24 24 9 9 9 10 10 10 11 11 11 36 36 36 20 20 20 21 21 21 18 18 21 21 18 18 20 20 25 25 25 37 37 37 19 19 37 37 29 32 16 16 32 32 16 16 16 29 29 29 29 17 17 14 1 1 1 12 12 12 38 38 38 13 13 18 18 39 39 12 12 26 26 12 12 22 22 21 21 21 24 24 24 21 21 21 23 23 23 6 6 6 13 13 13 8 8 25 25 44 44 27 27 31 31 27 27 30 30 28 28 45 45 28 28 46 46 30 30 49 49 31 31 50 50 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 18 18 18 23 23 23 24 24 24 29 29 32 32 32 32 32 32 32 32 32 27 27 27 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 25 25 25 25 16 16 29 29 29 29 32 32 32 32 32 32 17 29 29 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 26 26 26 26 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 12 19 38 22 40 41 22 42 43 14 15 14 47 48 14 47 48 14 47 48 25 28 44 1 19 38 1 19 38 4 19 4 19 22 26 22 26 18 20 39 18 20 39 6 27 6 27 17 17 2 15 2 15 3 47 48 3 47 48 16 2 14 15 13 20 39 13 20 39 13 20 39 4 12 4 12 4 12 23 24 23 24 5 7 5 7 1 40 41 1 40 41 2 42 43 2 42 43 8 28 44 8 28 44 30 31 30 31 30 31 33 45 33 45 34 46 34 46 35 49 35 49 35 50 35 50 34 51 34 51 33 51 33 51 54.6924 153.5713 -71.2505 -44.0387 81.3565 -165.1837 -105.0808 17.9943 133.9711 155.5112 -24.1292 -175.8743 -55.3861 63.7215 -56.237 64.2512 -176.6412 64.2032 -175.3087 -56.201 8.8488 132.56 -106.5181 111.444 -6.8412 -124.6528 -47.8031 -166.0883 76.1001 -169.993 6.8756 -13.4333 163.4354 12.5263 -164.3001 -138.008 45.1655 120.4311 -139.4962 -9.8849 -58.0569 42.0157 171.627 -1.1864 176.8285 177.3095 -4.6756 1.0501 179.4788 179.56 -0.7368 1.329 -178.9679 -88.9794 151.2702 31.3019 89.0553 -30.6951 -150.6635 0.5359 179.8335 0.1467 -0.9829 11.6071 -106.3746 140.1009 124.0813 6.0996 -107.4249 -120.7222 121.2961 7.7716 49.2015 -127.6185 170.3967 -6.4233 -77.6665 105.5135 3.4642 -175.3945 179.9902 1.1315 30.0882 -151.0733 -146.5232 32.3153 19.6694 -104.7927 138.2766 -161.3967 74.1412 -42.7895 -84.4736 155.7737 31.3586 96.5431 -23.2096 -147.6247 -8.0092 -131.1821 110.2547 173.8768 50.7039 -67.8594 136.2427 -44.7342 -102.9169 76.1062 14.1873 -166.7897 178.152 -2.6262 -0.8786 178.3432 -178.4316 2.3454 0.6054 -178.6176 0.5268 179.8497 -178.6952 0.6277 0.0196 -179.9278 179.2332 -0.7142 0.1061 179.6787 -179.2137 0.3589 -0.3782 -179.951 179.5691 -0.0037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00257 0.00294 0.00322 0.00362 0.00426 0.00454 0.00516 0.00615 0.00684 0.00855 0.00972 0.01128 0.01184 0.01409 0.01539 0.01608 0.01647 0.01748 0.01771 0.02075 0.02115 0.02403 0.02408 0.02518 0.02684 0.02815 0.02850 0.02851 0.03198 0.03304 0.03610 0.03939 0.04167 0.04265 0.04839 0.04976 0.05139 0.05505 0.05595 0.05703 0.06036 0.06137 0.06929 0.06998 0.07064 0.07246 0.07311 0.07496 0.07609 0.08881 0.09293 0.09747 0.10713 0.10758 0.10839 0.11338 0.11871 0.12135 0.12360 0.12737 0.12817 0.13203 0.13408 0.13911 0.15287 0.15744 0.16017 0.16126 0.16525 0.17030 0.17156 0.17599 0.17671 0.17827 0.18307 0.18368 0.18741 0.18869 0.19135 0.19348 0.19559 0.19698 0.19946 0.20133 0.20415 0.20624 0.20867 0.22044 0.22787 0.23047 0.23631 0.23757 0.24547 0.24956 0.26425 0.26671 0.27380 0.28516 0.29110 0.30503 0.31458 0.31545 0.32178 0.32780 0.33062 0.33528 0.34042 0.34105 0.34351 0.34705 0.35016 0.35437 0.35655 0.35731 0.35982 0.35992 0.36088 0.36226 0.36349 0.36400 0.38034 0.38410 0.39163 0.40539 0.41579 0.41841 0.42021 0.43775 0.45550 0.46339 0.46946 0.47134 0.48273 0.48390 0.49251 0.50948 0.51775 0.52347 0.55070 0.56127 0.58373 0.60442 0.64258 0.76220 0.79362 0.85663 Angle between quadratic step and forces= 80.02 degrees. 1 2 0.00001049 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 R53 R54 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 A90 A91 A92 A93 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 D132 D133 D134 3.46649 3.48387 3.53645 3.32381 2.81201 2.81456 2.80998 3.48251 2.28635 2.36557 2.32890 2.38461 2.66624 1.84717 2.75959 2.62014 2.65725 2.71170 2.55977 1.91233 2.56749 2.56725 2.72808 2.56820 2.51240 2.43952 2.95302 2.06404 2.93731 2.06169 2.55898 2.91501 2.86674 2.83890 2.07198 2.06863 2.06169 2.05219 2.92923 2.87092 2.08312 2.64437 2.64889 2.64205 2.05476 2.63375 2.05137 2.06109 2.05863 2.63620 2.05192 2.64369 2.05235 2.05195 1.63684 1.75272 1.99824 1.99624 1.78563 1.98889 1.82334 1.84115 1.82148 1.66104 2.20526 2.34151 2.14147 2.07546 2.06596 1.88816 2.11577 2.27885 1.85212 1.85788 1.94455 1.93403 2.04250 1.91543 1.53786 1.97836 2.02770 2.09593 2.03703 1.88587 1.48049 1.95726 1.98470 2.33763 2.35336 1.59068 2.07480 2.02702 2.17990 2.18648 2.11400 1.98255 2.03723 1.89382 1.82721 1.92606 1.91007 1.85946 1.96428 1.85496 1.80261 1.95663 1.95430 1.92281 2.16225 2.07873 2.04170 2.24230 2.01390 2.02677 1.87562 1.94737 1.92911 1.96271 1.85194 1.89500 2.10643 2.09515 2.08148 2.16371 2.23760 1.88187 2.10190 2.09074 2.09047 2.09982 2.08114 2.10215 1.97803 1.87827 1.88969 1.90091 1.89347 1.92343 2.09484 2.09016 2.09812 2.09792 2.09068 2.09458 2.09032 2.09685 2.09598 0.95456 2.68032 -1.24356 -0.76862 1.41994 -2.88300 -1.83401 0.31406 2.33824 2.71418 -0.42113 -3.06958 -0.96667 1.11215 -0.98152 1.12139 -3.08297 1.12056 -3.05971 -0.98089 0.15444 2.31361 -1.85909 1.94506 -0.11940 -2.17560 -0.83432 -2.89879 1.32820 -2.96694 0.12000 -0.23445 2.85249 0.21863 -2.86758 -2.40869 0.78829 2.10192 -2.43467 -0.17252 -1.01328 0.73331 2.99546 -0.02071 3.08624 3.09463 -0.08160 0.01833 3.13250 3.13391 -0.01286 0.02319 -3.12358 -1.55298 2.64016 0.54632 1.55431 -0.53573 -2.62957 0.00935 3.13869 0.00256 -0.01716 0.20258 -1.85659 2.44522 2.16563 0.10646 -1.87492 -2.10700 2.11702 0.13564 0.85873 -2.22736 2.97398 -0.11211 -1.35554 1.84156 0.06046 -3.06121 3.14142 0.01975 0.52514 -2.63673 -2.55731 0.56401 0.34330 -1.82898 2.41338 -2.81690 1.29401 -0.74682 -1.47434 2.71876 0.54731 1.68500 -0.40508 -2.57654 -0.13979 -2.28956 1.92431 3.03472 0.88495 -1.18437 2.37788 -0.78076 -1.79624 1.32830 0.24762 -2.91103 3.10934 -0.04584 -0.01534 3.11268 -3.11422 0.04093 0.01057 -3.11747 0.00919 3.13897 -3.11882 0.01096 0.00034 -3.14033 3.12821 -0.01246 0.00185 3.13598 -3.12787 0.00626 -0.00660 -3.14074 3.13407 -0.00006 0.00000 0.00000 -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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-1.85659 2.44522 2.16563 0.10646 -1.87492 -2.10700 2.11702 0.13564 0.85873 -2.22736 2.97398 -0.11211 -1.35554 1.84156 0.06046 -3.06121 3.14142 0.01975 0.52514 -2.63673 -2.55732 0.56400 0.34330 -1.82898 2.41338 -2.81690 1.29401 -0.74682 -1.47434 2.71877 0.54731 1.68500 -0.40508 -2.57653 -0.13979 -2.28956 1.92431 3.03472 0.88495 -1.18437 2.37788 -0.78076 -1.79624 1.32830 0.24761 -2.91103 3.10934 -0.04584 -0.01534 3.11268 -3.11422 0.04093 0.01057 -3.11747 0.00919 3.13897 -3.11882 0.01096 0.00034 -3.14033 3.12821 -0.01246 0.00185 3.13598 -3.12787 0.00626 -0.00660 -3.14074 3.13407 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000066 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.274690e-12 6-31G(d,p) (6D, 7F) 51 51 51 1.00e+00 60 F 0.1407576 0.0495307 0.0422775 1 -2820.64222503 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 6.68D-14 1.00D-09 XBig12= 2.98D+02 5.11D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 6.68D-14 1.00D-09 XBig12= 6.79D+01 1.06D+00. 153 vectors produced by pass 2 Test12= 6.68D-14 1.00D-09 XBig12= 8.74D-01 9.70D-02. 153 vectors produced by pass 3 Test12= 6.68D-14 1.00D-09 XBig12= 7.04D-03 7.57D-03. 153 vectors produced by pass 4 Test12= 6.68D-14 1.00D-09 XBig12= 1.85D-05 4.59D-04. 143 vectors produced by pass 5 Test12= 6.68D-14 1.00D-09 XBig12= 2.89D-08 1.06D-05. 51 vectors produced by pass 6 Test12= 6.68D-14 1.00D-09 XBig12= 3.45D-11 3.79D-07. 6 vectors produced by pass 7 Test12= 6.68D-14 1.00D-09 XBig12= 4.02D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 965 with 156 vectors. Isotropic polarizability for W= 0.000000 395.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT49566.800S 2018-04-14T16:28:33.000 -19.14153 -19.10632 -19.10625 -19.10536 -19.06955 -19.06614 -14.44168 -14.40571 -14.39636 -14.38554 -14.38148 -14.36034 -10.30917 -10.30305 -10.28948 -10.26351 -10.25818 -10.25615 -10.25299 -10.25011 -10.22657 -10.22258 -10.22087 -10.20566 -10.20351 -10.19585 -10.19459 -10.19441 -10.19342 -10.19316 -8.10612 -7.96104 -7.94421 -6.07061 -6.07057 -6.07041 -5.92653 -5.92201 -5.91600 -5.90898 -5.90613 -5.89877 -1.13741 -1.08833 -1.06856 -1.05590 -1.01825 -1.00347 -0.98503 -0.95710 -0.95291 -0.95219 -0.94447 -0.91443 -0.89853 -0.85940 -0.83800 -0.80128 -0.78862 -0.77405 -0.76040 -0.74816 -0.73068 -0.70409 -0.68600 -0.67212 -0.65235 -0.62998 -0.61597 -0.61028 -0.60549 -0.59756 -0.58249 -0.57397 -0.55629 -0.54012 -0.52562 -0.51741 -0.50729 -0.50425 -0.49818 -0.48818 -0.48025 -0.47367 -0.46646 -0.46030 -0.45790 -0.45521 -0.45324 -0.44730 -0.43742 -0.43429 -0.42829 -0.42677 -0.42240 -0.41967 -0.41758 -0.41325 -0.40677 -0.40181 -0.39520 -0.38799 -0.38133 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0.56916 0.58070 0.58456 0.59131 0.59570 0.59756 0.59937 0.60206 0.60939 0.61158 0.61420 0.61859 0.62094 0.62410 0.63110 0.63865 0.64080 0.65590 0.65872 0.65971 0.66396 0.67125 0.67156 0.67888 0.68125 0.68361 0.70199 0.70462 0.70782 0.72632 0.72896 0.73042 0.73969 0.75083 0.75553 0.75932 0.76337 0.77483 0.77938 0.78327 0.78632 0.79394 0.80192 0.80734 0.81247 0.81894 0.82050 0.82126 0.82453 0.82812 0.83240 0.83432 0.83869 0.84642 0.84863 0.85564 0.86073 0.86095 0.86400 0.86646 0.88080 0.88819 0.89556 0.89731 0.90134 0.90479 0.91235 0.92052 0.92541 0.92975 0.93779 0.94101 0.94483 0.94663 0.95992 0.96314 0.97210 0.97461 0.98422 0.99072 0.99696 1.00730 1.01065 1.01269 1.01773 1.02264 1.02341 1.03071 1.03239 1.03524 1.04750 1.05135 1.05295 1.05576 1.06479 1.06769 1.07827 1.08191 1.08518 1.09778 1.10276 1.10906 1.11560 1.11775 1.12302 1.13438 1.14259 1.14772 1.15680 1.16676 1.17390 1.17661 1.20389 1.20960 1.21701 1.22003 1.22680 1.23458 1.23762 1.25807 1.26565 1.26972 1.28051 1.28259 1.29395 1.30519 1.31380 1.32035 1.34385 1.34612 1.35473 1.37872 1.38275 1.39225 1.39682 1.40185 1.40727 1.41125 1.41387 1.41936 1.42714 1.43483 1.44624 1.44996 1.47548 1.48351 1.50208 1.51092 1.51669 1.51804 1.53027 1.53826 1.55723 1.56909 1.57580 1.58669 1.58844 1.61260 1.62286 1.62990 1.66532 1.66888 1.67550 1.68005 1.69026 1.71535 1.71793 1.72747 1.73011 1.74238 1.74820 1.75319 1.76510 1.77208 1.78319 1.79024 1.79323 1.79714 1.80947 1.81550 1.82495 1.82713 1.83048 1.83175 1.83941 1.84549 1.84914 1.85134 1.85165 1.85422 1.86015 1.86701 1.88001 1.88602 1.89219 1.90049 1.91287 1.91700 1.91907 1.92430 1.92981 1.93247 1.93952 1.94256 1.94922 1.95225 1.95573 1.96332 1.96602 1.97552 1.97922 1.98414 1.99480 2.00253 2.01460 2.01569 2.02663 2.04422 2.05251 2.05308 2.05698 2.06576 2.07188 2.07516 2.08107 2.08493 2.09638 2.12329 2.12513 2.12929 2.14175 2.14667 2.14940 2.16439 2.17690 2.19130 2.19437 2.21252 2.22291 2.23934 2.24534 2.25027 2.25446 2.26102 2.27221 2.27451 2.28552 2.29144 2.29541 2.30196 2.31685 2.31871 2.32509 2.33463 2.34292 2.35161 2.35884 2.36875 2.37621 2.38333 2.38349 2.39702 2.40857 2.41200 2.41674 2.42222 2.42868 2.43813 2.44289 2.45004 2.46377 2.46958 2.48575 2.48795 2.49393 2.50126 2.51217 2.51977 2.54193 2.55011 2.55529 2.56005 2.57661 2.58277 2.59129 2.59516 2.59843 2.61318 2.61863 2.63573 2.64315 2.64529 2.64891 2.65826 2.66579 2.67747 2.68331 2.68966 2.69806 2.70663 2.72220 2.72906 2.73389 2.74464 2.74832 2.75794 2.78487 2.80249 2.80431 2.80592 2.81067 2.82593 2.83311 2.85800 2.86652 2.87143 2.87804 2.88717 2.89591 2.90438 2.92113 2.94549 2.95777 2.97208 2.98108 3.00546 3.01735 3.02347 3.05665 3.07333 3.08054 3.11106 3.13445 3.14674 3.19423 3.22105 3.23805 3.24846 3.26915 3.29512 3.29753 3.31591 3.33301 3.35612 3.38187 3.43337 3.44243 3.44491 3.44835 3.48650 3.50276 3.50687 3.51575 3.52778 3.69188 3.81766 3.86502 3.88560 3.89329 3.91366 3.92676 3.96471 3.97300 4.05243 4.07567 4.09430 4.13014 4.13815 4.15784 4.18361 4.18563 4.19704 4.20329 4.23554 4.28692 4.31897 4.37913 4.40975 4.42298 4.45247 4.49225 4.50798 4.51498 4.52919 4.61880 4.66479 4.71319 4.83814 4.95290 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 50 51 S S S O O O O O O O O N N N N N N 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 0.070313 0.170613 1.089738 -0.505743 -0.631710 -0.562017 -0.623259 -0.579447 -0.625652 -0.622288 -0.618888 -0.485075 -0.503181 -0.290796 -0.378614 -0.082933 -0.127633 -0.065228 -0.062458 0.578561 0.216893 0.056535 -0.401622 -0.383101 0.591210 0.489446 0.045940 0.099568 0.308778 -0.149054 -0.119570 -0.271100 -0.097906 -0.099307 -0.097057 0.328028 0.298891 0.169099 0.177133 0.169393 0.163526 0.163439 0.168720 0.131816 0.109914 0.104635 0.179084 0.180120 0.108447 0.107198 0.106600 -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 28 29 30 31 32 33 34 35 S S S O O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C 0.070313 0.170613 1.089738 -0.505743 -0.631710 -0.562017 -0.623259 -0.251419 -0.625652 -0.622288 -0.618888 -0.485075 -0.204291 -0.290796 -0.378614 -0.082933 -0.127633 0.103871 0.114676 0.578561 0.216893 0.056535 -0.068703 -0.050942 0.591210 0.489446 0.177756 0.099568 0.308778 -0.039140 -0.014935 0.088104 0.010542 0.007891 0.009543 -2.00000 407.925 -80.455 399.612 -7.473 47.864 377.777 451.269 -99.784 479.511 -11.250 51.919 487.492 -0.0026 -0.0021 -0.0016 3.6817 6.4323 7.5199 10.8269 13.9373 20.3233 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5322 13.6304 19.8916 23.6552 25.9025 33.6981 42.1752 47.5471 52.2274 60.8798 69.6002 79.4009 85.0970 89.6657 99.0489 119.2182 123.3494 149.6909 156.4006 168.0105 194.4661 203.7990 205.4026 216.8999 240.7266 259.5084 262.3876 287.2736 304.8224 317.5184 322.7817 346.7056 358.3405 366.2634 382.6522 417.4250 418.4228 443.0691 453.0137 457.4539 470.9607 488.0439 492.0093 495.9057 496.9755 505.0713 543.3240 551.1822 565.8769 590.4302 593.8944 608.8265 630.6326 657.0934 665.7605 693.6807 703.9351 717.0795 727.4121 742.1393 743.4248 749.6500 757.6583 776.3471 781.7237 798.0767 808.5714 828.4168 863.5385 868.1481 872.1821 897.1971 908.1138 918.1799 940.6360 948.9946 983.2609 995.4548 999.8426 1008.3562 1014.4395 1015.5223 1016.7647 1052.0859 1069.8632 1085.8237 1094.6828 1112.5907 1122.1874 1127.0179 1163.1877 1182.0946 1183.9740 1194.4098 1199.2929 1203.2752 1203.7423 1213.4684 1216.2668 1217.0228 1245.4267 1250.0959 1263.7011 1271.5808 1279.9751 1287.9331 1300.7939 1312.6150 1322.7012 1329.3168 1341.5890 1353.8800 1360.7091 1371.2967 1388.1432 1396.2096 1428.2822 1431.5215 1454.6060 1458.5696 1464.0045 1467.6590 1494.6055 1536.0261 1571.2151 1639.2877 1656.6319 1673.4435 1711.1903 1739.3574 1843.3112 2987.3386 3046.9565 3100.5818 3105.9336 3112.2182 3113.4179 3139.0524 3176.6689 3186.2588 3187.1343 3195.4870 3199.4240 3204.1801 3211.3205 3610.3224 3618.8534 7.2920 7.0806 11.1689 7.7342 9.9740 9.0427 4.6645 9.6695 10.3148 11.3961 9.7064 9.4688 10.5570 11.5025 9.8651 8.0074 11.8251 10.4064 6.5906 5.0677 8.8722 5.3534 6.0501 10.0083 6.9160 6.7877 11.0019 9.1427 6.8152 5.5983 7.5868 4.9563 4.2373 3.3037 7.1279 8.3664 2.9418 3.8451 3.9330 1.3895 6.2676 3.7066 6.0131 9.9004 9.6165 2.5388 5.6066 2.1960 11.1339 5.0603 4.1174 4.3160 6.3935 4.9045 6.1027 11.2148 5.1640 2.0441 12.6669 4.9631 6.4373 5.3027 2.4181 5.7167 4.4499 9.7854 5.8912 6.3652 2.1145 1.7802 2.2230 1.9591 2.0010 2.8507 2.0084 2.6013 1.3570 3.7101 13.8556 1.2781 6.0340 6.8199 5.4807 2.2367 5.7268 4.2454 2.2208 8.7591 3.1678 2.8967 1.6197 1.1242 2.8580 7.8025 1.1655 1.3978 4.0512 1.9365 2.5521 5.6088 1.3006 1.2911 1.4398 1.7965 1.2320 2.1603 1.2594 2.3374 1.3359 1.7203 7.7752 1.7120 2.4207 7.7634 1.5255 3.9782 1.4420 9.7950 1.6019 1.0952 1.5591 1.4545 2.1809 2.2378 1.9646 5.6370 5.6466 8.6036 12.0089 9.2000 12.9191 1.0825 1.0634 1.0998 1.0877 1.0579 1.0633 1.0848 1.0880 1.0866 1.1104 1.0906 1.1044 1.0940 1.0982 1.0773 1.0653 0.0005 0.0008 0.0026 0.0025 0.0039 0.0061 0.0049 0.0129 0.0166 0.0249 0.0277 0.0352 0.0450 0.0545 0.0570 0.0671 0.1060 0.1374 0.0950 0.0843 0.1977 0.1310 0.1504 0.2774 0.2361 0.2693 0.4463 0.4445 0.3731 0.3325 0.4657 0.3510 0.3206 0.2611 0.6149 0.8589 0.3035 0.4447 0.4756 0.1713 0.8191 0.5202 0.8576 1.4345 1.3994 0.3816 0.9751 0.3931 2.1006 1.0393 0.8556 0.9426 1.4981 1.2477 1.5937 3.1795 1.5077 0.6193 3.9489 1.6105 2.0962 1.7558 0.8178 2.0301 1.6022 3.6721 2.2693 2.5737 0.9290 0.7905 0.9963 0.9291 0.9722 1.4160 1.0470 1.3803 0.7730 2.1661 8.1609 0.7657 3.6585 4.1439 3.3383 1.4587 3.8621 2.9491 1.5679 6.3882 2.3504 2.1677 1.2912 0.9256 2.3604 6.5583 0.9876 1.1924 3.4586 1.6801 2.2244 4.8946 1.1886 1.1888 1.3547 1.7114 1.1892 2.1114 1.2555 2.3728 1.3771 1.7910 8.2452 1.8489 2.6407 8.6013 1.7320 4.5692 1.7331 11.8263 1.9970 1.3727 1.9688 1.8460 2.8703 3.1108 2.8576 8.9250 9.1305 14.1956 20.7181 16.3989 25.8630 5.6915 5.8166 6.2295 6.1824 6.0369 6.0725 6.2981 6.4687 6.4995 6.6456 6.5611 6.6609 6.6173 6.6726 8.2734 8.2196 3.3605 1.4443 1.3164 1.4394 0.8493 6.0760 1.1838 0.4218 3.4860 8.3802 8.1969 1.3311 12.1590 12.5885 5.0168 3.6742 6.8042 1.9907 3.9225 0.9401 4.4829 1.2722 8.6644 1.5514 4.1220 22.6947 6.6603 7.2742 6.2169 16.8825 0.8810 38.6807 15.4889 12.3810 42.7522 2.2826 0.6646 10.5633 20.2913 31.0089 7.9614 14.7879 62.5418 30.6524 51.8788 164.1844 5.2209 19.9347 156.4948 17.2835 0.6282 17.8532 1.0784 19.7519 35.1544 54.3679 7.2256 30.6109 8.6763 28.0639 36.5187 78.5311 18.7661 20.0087 35.5637 34.5939 9.5463 16.7486 3.3444 2.0604 9.1161 8.3509 2.9816 10.6051 5.4493 27.9646 0.2600 20.6492 221.4935 0.9301 2.5414 12.7171 61.0586 6.1349 82.2613 7.8524 87.8911 14.0381 61.8154 203.2420 5.4692 1.0634 2.3006 500.2979 6.1280 102.5419 304.6865 54.0148 121.8324 34.2669 14.2595 4.0807 48.0648 115.4950 88.8375 38.8606 29.6159 91.1949 8.0386 5.2184 76.2331 283.4472 0.8230 289.0526 38.0568 390.3113 186.5751 61.2553 58.4791 12.0035 51.4196 36.4454 13.0286 12.8556 428.6825 0.9525 4.9098 215.0010 627.4698 476.7914 1160.2431 53.4543 32.6753 6.7777 33.8344 8.2359 7.8278 13.7179 11.0550 0.2791 0.5516 20.7009 1.4447 38.7650 19.6286 48.7580 229.4670 0.01 0.06 -0.02 -0.02 0.02 0.01 -0.09 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