Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 23-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 69 70 347 (5D, 7F) def2SVP 105 105 C1[X(C10H19BNO6)] C1[X(C10H19BNO6)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 240.9211 0 2 AuxInfo=1/0/N:21,17,18,16,19,22,20,23,24;8,12,1,2,3,4,5,7,6/E:(2,3)(4,5)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:7.4;4.3,5.3,6.1,7.1/rA:37nCC3C3O1O1OOCHHHCHHHCCCCN4CBOOHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s2;s7;s8;s8;s8;s6;s12;s12;s12;;s16;;s18;s17s18;s20;s20;s16s22;s19s22;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s1;s1;/rC:-1.8684,.2549,1.1486;-1.3632,1.3609,.2424;-2.4407,-.8779,.338;-1.3678,1.3139,-.9634;-1.8514,-1.8868,.0356;-3.6959,-.6382,-.0262;-.9707,2.4036,.9586;-.3207,3.459,.2608;-.9039,3.7601,-.6204;-.2461,4.2899,.9709;.6843,3.129,-.0423;-4.3007,-1.5967,-.8798;-5.3109,-1.2282,-1.0889;-3.7318,-1.6952,-1.8151;-4.3487,-2.5805,-.3912;1.783,1.0208,-1.6947;1.3786,-.4909,-1.6892;1.4555,-1.986,.4375;1.8737,-1.4304,1.8429;2.0508,-1.0058,-.484;3.4848,-1.2601,-.7133;1.7725,.3242,.4469;2.2326,1.3649,-.401;2.31,-.0986,1.6864;2.5916,1.2177,-2.4185;.9081,1.6214,-1.9853;.2933,-.6038,-1.5606;1.7012,-1.0282,-2.5954;.3673,-1.9539,.299;1.8211,-3.0073,.2419;1.0081,-1.4955,2.5261;2.6916,-2.0233,2.2859;3.9362,-.3905,-1.206;3.9871,-1.4,.2516;3.6168,-2.1559,-1.3391;-1.0068,-.1016,1.7298;-2.6216,.6727,1.8315; /usr/local/CompChem/Gaussian/g16/g16 Output=88_a_2COOMe.log chk=88_a_2COOMe.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 12 14 12 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 11.0093053 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 2 0 3 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 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 1 1 1 1 2 2 3 3 5 6 7 8 8 8 11 12 12 12 16 16 16 16 17 17 17 18 18 18 18 19 19 19 20 20 21 21 21 22 22 2 3 36 37 4 7 5 6 29 12 8 9 10 11 23 13 14 15 17 23 25 26 20 27 28 19 20 29 30 24 31 32 21 22 33 34 35 23 24 1.5164 1.5059 1.0988 1.0992 1.2067 1.3245 1.2069 1.3288 2.2353 1.4188 1.4224 1.0988 1.0956 1.1003 2.3744 1.0954 1.0992 1.0995 1.5648 1.4122 1.103 1.1002 1.4729 1.0987 1.1018 1.568 1.4712 1.0975 1.1023 1.4102 1.1047 1.1031 1.4743 1.6471 1.0966 1.0967 1.1008 1.419 1.4156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 36 1 1 4 1 1 5 3 3 2 7 7 7 9 9 10 8 6 6 6 13 13 14 17 17 17 23 23 25 16 16 16 20 20 27 19 19 19 20 20 29 18 18 18 24 24 31 17 17 17 18 18 21 20 20 20 33 33 34 20 20 23 11 11 16 19 1 1 1 1 1 1 2 2 2 3 3 3 5 6 7 8 8 8 8 8 8 11 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 3 36 37 36 37 37 4 7 7 5 6 6 29 12 8 9 10 11 10 11 11 23 13 14 15 14 15 15 23 25 26 25 26 26 20 27 28 27 28 28 20 29 30 29 30 30 24 31 32 31 32 32 18 21 22 21 22 22 33 34 35 34 35 35 23 24 24 16 22 22 22 110.7044 106.9472 108.8089 109.7961 111.0951 109.388 124.575 110.4707 124.8974 125.322 111.7691 122.9076 118.6969 116.471 117.0186 110.7452 106.0144 109.2649 110.372 110.2504 110.1079 149.3139 106.3006 110.5993 110.8428 110.183 110.2175 108.6905 108.3276 111.3573 108.8357 108.9216 111.2296 108.1876 102.866 110.7847 113.1139 108.6074 111.6479 109.5977 102.5604 111.5396 113.5128 107.6192 111.8391 109.4821 108.5194 108.9346 111.5416 111.52 108.8356 107.5132 124.1133 112.1429 95.9148 112.0903 96.6383 113.0475 109.4804 109.3066 110.207 107.9338 109.9085 109.9659 101.5194 100.9245 128.2499 96.4202 104.0749 105.3948 105.1777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 29 29 18 18 7 7 -1 -2 179.8667 estimate D2E/DX2|estimate D2E/DX2 179.5136 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 3 3 36 36 37 37 2 2 36 36 37 37 1 4 1 6 1 5 3 3 3 3 3 3 2 2 2 7 9 10 8 8 23 23 23 25 25 25 26 26 26 17 17 25 25 26 26 16 16 16 27 27 27 28 28 28 20 20 20 29 29 29 30 30 30 19 19 19 29 29 29 30 30 30 18 31 32 17 17 17 18 18 18 22 22 22 17 17 18 18 21 21 20 20 24 24 20 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 11 11 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 2 2 2 2 2 2 3 3 3 3 3 3 7 7 5 5 6 6 18 18 18 12 12 12 8 8 8 11 11 11 23 23 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 4 7 4 7 4 7 5 6 5 6 5 6 8 8 29 29 12 12 19 20 30 13 14 15 9 10 11 23 23 23 16 22 20 27 28 20 27 28 20 27 28 11 22 11 22 11 22 18 21 22 18 21 22 18 21 22 24 31 32 24 31 32 24 31 32 17 21 22 17 21 22 17 21 22 22 22 22 33 34 35 33 34 35 33 34 35 23 24 23 24 23 24 11 16 11 16 19 19 -2.9169 174.451 116.6649 -65.9672 -125.2748 52.0931 96.9884 -82.6062 -20.8663 159.5391 -141.9984 38.407 172.6018 -10.0406 -13.5813 165.9702 175.4265 -4.1795 46.4112 -65.3039 172.7469 -178.8328 -59.2331 61.3916 49.9432 169.6783 -71.6885 16.0609 -105.8694 132.1117 83.0271 -24.6483 -18.0814 97.817 -138.6732 101.6755 -142.4261 -18.9163 -139.1481 -23.2497 100.26 -122.9866 -16.4388 115.7408 -137.7114 -3.4124 103.1354 140.7985 -79.2017 38.6438 23.3485 163.3484 -78.8062 -97.6086 42.3912 160.2367 15.2229 136.8173 -104.6637 -99.6961 21.8983 140.4174 136.0579 -102.3477 16.1714 -138.9301 81.0521 -37.1508 -21.1927 -161.2106 80.5865 99.0896 -40.9282 -159.1311 19.3685 -100.6274 140.9294 48.1433 166.1776 -72.8597 -166.9106 -48.8763 72.0864 -58.9564 59.0779 -179.9594 -50.6545 176.2813 -176.0836 50.8521 66.4672 -66.597 141.8019 40.9305 -104.1847 154.9439 -42.6311 -156.9078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 365 A 347 A 583 365 1495.7925337668 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 16 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00153 0.00341 0.00589 0.00704 0.00757 0.00945 0.01040 0.01371 0.01643 0.01955 0.02255 0.02484 0.02583 0.02781 0.03175 0.03716 0.03830 0.04019 0.04408 0.04495 0.04621 0.04869 0.05036 0.05511 0.05565 0.05851 0.05919 0.06007 0.06074 0.06078 0.06160 0.06537 0.06901 0.07456 0.07921 0.08406 0.09120 0.09410 0.09535 0.09614 0.10031 0.10243 0.10611 0.10650 0.11098 0.11312 0.11864 0.12004 0.13670 0.13998 0.14770 0.15903 0.15994 0.16008 0.16009 0.16035 0.16123 0.16197 0.16990 0.17623 0.19594 0.20791 0.21773 0.21947 0.24802 0.24953 0.25169 0.25325 0.25456 0.26664 0.30389 0.31400 0.32235 0.33033 0.33178 0.33342 0.33360 0.33423 0.33487 0.33559 0.33606 0.33734 0.33743 0.33767 0.33807 0.33821 0.33970 0.34050 0.34168 0.34195 0.34297 0.34472 0.35049 0.35342 0.38672 0.39663 0.41029 0.42048 0.42345 0.42665 0.59337 0.60120 0.99649 1.01892 -2.70926726e-08 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 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 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 2.86421 2.84491 2.07600 2.07698 2.27989 2.50148 2.28048 2.51306 4.28343 2.68146 2.68936 2.07668 2.07000 2.07849 4.47410 2.06982 2.07737 2.07739 2.95271 2.67248 2.08506 2.08074 2.78179 2.07315 2.08242 2.96760 2.78123 2.07420 2.08264 2.65985 2.08783 2.08431 2.78730 3.10435 2.07191 2.07238 2.07999 2.68331 2.67515 1.92207 1.86506 1.90517 1.91720 1.93874 1.91412 2.17001 1.93268 2.17989 2.18416 1.94922 2.14970 2.10177 2.03373 2.04005 1.93244 1.85084 1.90671 1.92647 1.92226 1.92394 2.58696 1.85406 1.92794 1.93513 1.92302 1.92560 1.89813 1.88916 1.94305 1.89974 1.89974 1.94137 1.89129 1.78941 1.93505 1.97615 1.89189 1.95274 1.91433 1.79045 1.95558 1.97236 1.89284 1.94302 1.90618 1.89467 1.90358 1.94399 1.94589 1.90167 1.87459 2.17138 1.95550 1.68119 1.94978 1.68787 1.96992 1.91240 1.90741 1.92340 1.88309 1.91841 1.91864 1.76934 1.76442 2.23817 1.73485 1.84254 1.84798 1.83151 3.04260 3.33334 -0.03240 3.07351 2.04923 -1.12804 -2.16519 0.94073 1.62996 -1.49589 -0.41961 2.73773 -2.54041 0.61692 3.00942 -0.16810 -0.01715 3.10697 3.06145 -0.06476 0.60203 -1.30879 2.90543 3.12775 -1.07012 1.03538 0.91748 3.00747 -1.20245 0.19870 -1.92738 2.22588 1.47418 -0.43723 -0.34182 1.67425 -2.44874 1.74546 -2.52166 -0.36146 -2.45410 -0.43803 1.72216 -2.16274 -0.25569 2.00613 -2.37000 -0.07646 1.83060 2.47989 -1.36740 0.68895 0.43281 2.86870 -1.35813 -1.68030 0.75559 2.81194 0.24691 2.37031 -1.84685 -1.77981 0.34359 2.40961 2.34090 -1.81888 0.24714 -2.42402 1.42132 -0.63652 -0.35264 -2.79048 1.43486 1.74493 -0.69291 -2.75075 0.35361 -1.74369 2.47354 0.84934 2.90930 -1.26373 -2.90601 -0.84605 1.26410 -1.02589 1.03406 -3.13897 -0.87824 3.08256 -3.07458 0.88622 1.16666 -1.15572 2.51927 0.69006 -1.77239 2.68159 -0.75409 -2.74779 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 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0.00009 0.00005 -0.00003 0.00004 0.00018 0.00023 0.00014 0.00009 -0.00008 -0.00010 -0.00003 -0.00006 -0.00005 -0.00007 0.00000 -0.00000 -0.00004 0.00016 0.00012 0.00014 -0.00023 -0.00021 -0.00001 0.00004 0.00003 -0.00001 0.00004 0.00003 -0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00011 -0.00006 -0.00006 -0.00008 -0.00003 -0.00004 -0.00013 -0.00016 -0.00011 -0.00010 -0.00013 -0.00008 -0.00011 -0.00014 -0.00009 0.00012 0.00007 0.00005 0.00007 0.00002 0.00001 0.00007 0.00002 0.00001 0.00015 0.00019 0.00018 0.00006 0.00005 0.00007 0.00008 0.00008 0.00009 0.00010 0.00009 0.00010 -0.00002 -0.00000 0.00001 0.00003 -0.00002 -0.00000 -0.00004 0.00003 -0.00007 0.00001 -0.00010 -0.00009 2.86419 2.84489 2.07601 2.07698 2.27986 2.50153 2.28049 2.51305 4.28380 2.68147 2.68933 2.07668 2.07000 2.07849 4.47494 2.06982 2.07736 2.07739 2.95269 2.67247 2.08507 2.08073 2.78183 2.07316 2.08242 2.96760 2.78122 2.07419 2.08264 2.65988 2.08783 2.08430 2.78727 3.10439 2.07191 2.07238 2.07999 2.68325 2.67517 1.92215 1.86501 1.90513 1.91719 1.93875 1.91412 2.17008 1.93263 2.17988 2.18415 1.94923 2.14969 2.10160 2.03374 2.04003 1.93245 1.85083 1.90674 1.92646 1.92227 1.92390 2.58678 1.85405 1.92794 1.93512 1.92303 1.92561 1.89812 1.88916 1.94302 1.89976 1.89975 1.94139 1.89127 1.78941 1.93510 1.97612 1.89192 1.95271 1.91431 1.79047 1.95554 1.97239 1.89282 1.94301 1.90620 1.89467 1.90355 1.94403 1.94587 1.90164 1.87462 2.17136 1.95552 1.68114 1.94980 1.68786 1.96993 1.91239 1.90741 1.92342 1.88309 1.91841 1.91864 1.76935 1.76440 2.23815 1.73477 1.84257 1.84798 1.83148 3.04270 3.33346 -0.03271 3.07327 2.04892 -1.12829 -2.16554 0.94044 1.63003 -1.49586 -0.41951 2.73778 -2.54032 0.61697 3.00939 -0.16806 -0.01697 3.10720 3.06159 -0.06467 0.60196 -1.30889 2.90540 3.12769 -1.07016 1.03531 0.91748 3.00747 -1.20249 0.19886 -1.92726 2.22603 1.47396 -0.43744 -0.34183 1.67430 -2.44871 1.74545 -2.52161 -0.36143 -2.45414 -0.43802 1.72216 -2.16276 -0.25570 2.00613 -2.36999 -0.07646 1.83060 2.47986 -1.36739 0.68896 0.43270 2.86864 -1.35820 -1.68038 0.75556 2.81191 0.24678 2.37015 -1.84696 -1.77991 0.34346 2.40953 2.34079 -1.81902 0.24705 -2.42390 1.42139 -0.63646 -0.35257 -2.79046 1.43487 1.74500 -0.69289 -2.75075 0.35376 -1.74349 2.47372 0.84940 2.90935 -1.26367 -2.90592 -0.84597 1.26419 -1.02580 1.03415 -3.13887 -0.87826 3.08256 -3.07458 0.88625 1.16664 -1.15572 2.51923 0.69009 -1.77246 2.68159 -0.75419 -2.74788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000827 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.353030e-08 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 1 1 1 1 2 2 3 3 5 6 7 8 8 8 11 12 12 12 16 16 16 16 17 17 17 18 18 18 18 19 19 19 20 20 21 21 21 22 22 2 3 36 37 4 7 5 6 29 12 8 9 10 11 23 13 14 15 17 23 25 26 20 27 28 19 20 29 30 24 31 32 21 22 33 34 35 23 24 1.5157 1.5055 1.0986 1.0991 1.2065 1.3237 1.2068 1.3299 2.2667 1.419 1.4231 1.0989 1.0954 1.0999 2.3676 1.0953 1.0993 1.0993 1.5625 1.4142 1.1034 1.1011 1.4721 1.0971 1.102 1.5704 1.4718 1.0976 1.1021 1.4075 1.1048 1.103 1.475 1.6428 1.0964 1.0967 1.1007 1.4199 1.4156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 36 1 1 4 1 1 5 3 3 2 7 7 7 9 9 10 8 6 6 6 13 13 14 17 17 17 23 23 25 16 16 16 20 20 27 19 19 19 20 20 29 18 18 18 24 24 31 17 17 17 18 18 21 20 20 20 33 33 34 20 20 23 11 11 16 19 1 1 1 1 1 1 2 2 2 3 3 3 5 6 7 8 8 8 8 8 8 11 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 3 36 37 36 37 37 4 7 7 5 6 6 29 12 8 9 10 11 10 11 11 23 13 14 15 14 15 15 23 25 26 25 26 26 20 27 28 27 28 28 20 29 30 29 30 30 24 31 32 31 32 32 18 21 22 21 22 22 33 34 35 34 35 35 23 24 24 16 22 22 22 110.1266 106.86 109.158 109.8474 111.0815 109.6711 124.3326 110.7345 124.8986 125.1431 111.682 123.1685 120.4228 116.524 116.8863 110.7206 106.0451 109.2464 110.3786 110.1375 110.2336 148.2217 106.2296 110.4626 110.8748 110.1808 110.3288 108.7547 108.2407 111.3285 108.8473 108.8468 111.2324 108.363 102.5254 110.8701 113.2248 108.3976 111.8835 109.6831 102.585 112.0468 113.0077 108.4517 111.3271 109.2162 108.5565 109.067 111.3824 111.4911 108.9575 107.4059 124.4111 112.042 96.3249 111.714 96.7076 112.8683 109.5726 109.2865 110.203 107.8928 109.917 109.93 101.3758 101.0941 128.2375 99.3997 105.5696 105.8815 104.9381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 29 18 7 -1 174.3282 -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 3 3 36 36 37 37 2 2 36 36 37 37 1 4 1 6 1 5 3 3 3 3 3 3 2 2 2 7 9 10 8 8 23 23 23 25 25 25 26 26 26 17 17 25 25 26 26 16 16 16 27 27 27 28 28 28 20 20 20 29 29 29 30 30 30 19 19 19 29 29 29 30 30 30 18 31 32 17 17 17 18 18 18 22 22 22 17 17 18 18 21 21 20 20 24 24 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 11 11 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 2 2 2 2 2 2 3 3 3 3 3 3 7 7 5 5 6 6 18 18 18 12 12 12 8 8 8 11 11 11 23 23 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 4 7 4 7 4 7 5 6 5 6 5 6 8 8 29 29 12 12 19 20 30 13 14 15 9 10 11 23 23 23 16 22 20 27 28 20 27 28 20 27 28 11 22 11 22 11 22 18 21 22 18 21 22 18 21 22 24 31 32 24 31 32 24 31 32 17 21 22 17 21 22 17 21 22 22 22 22 33 34 35 33 34 35 33 34 35 23 24 23 24 23 24 11 16 11 16 19 -1.8565 176.0994 117.412 -64.6321 -124.056 53.8999 93.3898 -85.7082 -24.0416 156.8603 -145.5549 35.347 172.4269 -9.6312 -0.9826 178.0161 175.4083 -3.7106 34.494 -74.9884 166.4686 179.2071 -61.3131 59.3227 52.5675 172.3155 -68.8955 11.3847 -110.4307 127.5336 84.4646 -25.0512 -19.5847 95.9277 -140.3023 100.0074 -144.4802 -20.7102 -140.6098 -25.0974 98.6726 -123.9159 -14.6497 114.9429 -135.7908 -4.3809 104.8854 142.0875 -78.3464 39.4741 24.7981 164.3642 -77.8153 -96.2742 43.2919 161.1125 14.1469 135.8089 -105.8167 -101.9756 19.6864 138.0607 134.1238 -104.2142 14.1601 -138.8862 81.4357 -36.4698 -20.2049 -159.883 82.2115 99.9771 -39.701 -157.6065 20.2603 -99.9058 141.7235 48.6636 166.6903 -72.4067 -166.502 -48.4753 72.4277 -58.7794 59.2473 -179.8497 -50.3194 176.6179 -176.1607 50.7766 66.8449 -66.2179 144.3434 39.5375 -101.5505 153.6437 -43.2059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0308203381 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 0 240.9211 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7.613922 6.287562 6.475892 7.566125 6.257561 6.220326 4.461213 3.205478 1.102087 2.243574 2.135536 2.571981 3.327912 4.426409 3.269907 5.019806 5.228537 3.389024 3.457729 1.793222 0.000000 3.747651 4.449718 4.284290 5.188881 4.001379 5.556747 4.668324 5.616537 6.472924 6.062695 5.315226 6.467333 7.423860 6.650351 6.320342 4.974206 4.346937 2.195527 1.104832 3.221185 4.084673 2.855114 4.261144 2.083561 5.842195 5.504968 4.234316 5.185426 2.369815 2.866877 0.000000 5.304091 5.732731 5.713545 6.269857 5.195386 7.033788 5.913136 6.575725 7.452264 7.017988 6.007999 7.805966 8.829524 7.811268 7.624266 5.098872 4.467198 2.223884 1.102967 3.030023 3.208011 3.120783 4.354438 2.050942 5.698105 5.913196 4.752499 5.089311 3.054549 2.416445 1.779396 0.000000 6.239806 5.728250 6.470221 5.534746 5.929034 7.643980 6.020801 5.913378 6.434240 6.603599 4.918396 8.222755 9.212766 7.721422 8.419730 2.598681 2.607996 3.373509 3.823142 2.112147 1.096405 2.809093 2.569920 3.319988 2.373310 3.695641 3.665746 2.727321 4.185997 3.642673 4.866000 4.060230 0.000000 6.150734 6.028784 6.426252 6.140953 5.802589 7.717552 6.280615 6.485118 7.199526 7.070554 5.606125 8.350564 9.396424 8.028651 8.354486 3.795152 3.375266 2.595572 2.644832 2.108725 1.096654 2.808697 3.339261 2.553888 3.950925 4.852928 4.186810 3.675772 3.658216 2.661623 3.748903 2.502382 1.773016 0.000000 6.450238 6.298165 6.336949 6.103893 5.508542 7.529021 6.859755 7.060171 7.555373 7.841059 6.193027 7.879619 8.936990 7.366897 7.863916 3.660307 2.805880 2.800337 3.705691 2.123295 1.100683 3.564074 3.890663 3.880002 3.636828 4.670411 3.675252 2.552603 3.638002 2.521467 4.715512 3.760397 1.798837 1.799184 0.000000 1.098571 2.114234 2.143897 3.063699 2.607654 3.249471 2.612713 3.905075 4.527963 4.501054 4.045871 4.457419 5.257031 4.767583 4.650242 4.466840 4.079176 3.354997 3.235723 3.827175 5.207730 3.058169 4.078150 3.370171 5.557801 4.432301 3.430481 5.070262 2.705559 4.331573 2.673449 4.278123 5.707003 5.368467 5.875900 0.000000 1.099093 2.144449 2.159805 3.125095 3.229698 2.496733 2.568078 3.960375 4.310955 4.446894 4.537354 3.900120 4.375278 4.470884 4.303006 5.576526 5.362770 5.073343 5.023710 5.439800 6.864825 4.607611 5.333637 5.050813 6.672697 5.205097 4.530049 6.308052 4.278409 6.010087 4.371614 6.047303 7.261865 7.110482 7.512071 1.796596 0.000000 C10H19BNO6(2) C1 1 C1 1 C1 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 0 240.9211 AuxInfo=1/0/N:21,17,18,16,19,22,20,23,24;8,12,1,2,3,4,5,7,6/E:(2,3)(4,5)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:7.4;4.3,5.3,6.1,7.1/rA:37nCC3C3O1O1OOCHHHCHHHCCCCN4CBOOHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s2;s7;s8;s8;s8;s6;s12;s12;s12;;s16;;s18;s17s18;s20;s20;s16s22;s19s22;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s1;s1;/rC:-1.8437,.2551,1.1626;-1.3901,1.3674,.2383;-2.3804,-.8994,.3592;-1.4257,1.3083,-.9661;-1.7375,-1.857,.0042;-3.6659,-.735,.061;-.9934,2.4218,.9334;-.3848,3.4816,.2041;-1.0243,3.7951,-.6328;-.2572,4.3046,.9157;.5937,3.1481,-.1713;-4.2516,-1.7156,-.7809;-5.3011,-1.427,-.903;-3.7473,-1.7344,-1.7576;-4.1805,-2.7144,-.3272;1.6106,.9016,-1.7894;1.2614,-.6144,-1.6437;1.561,-1.9493,.5722;2.0372,-1.27,1.9056;2.035,-1.0074,-.4546;3.4623,-1.2119,-.7655;1.759,.3663,.403;2.1037,1.3636,-.5471;2.4051,.0592,1.6246;2.3821,1.0633,-2.5615;.7025,1.4489,-2.0864;.1953,-.7505,-1.4237;1.5368,-1.2108,-2.5285;.4669,-2.0106,.5088;1.9898,-2.9536,.4234;1.2185,-1.3154,2.6461;2.9035,-1.7977,2.3387;3.839,-.3578,-1.3406;4.0325,-1.2663,.1696;3.5966,-2.1403,-1.3414;-.961,-.0654,1.7326;-2.6063,.6464,1.8506; 0.5574396 0.3144344 0.2586806 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 365 365 365 365 365 MxSgAt= 37 MxSgA2= 37. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 365 365 365 365 365 MxSgAt= 37 MxSgA2= 37. 1 0.7522 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 C C C O O O O C H H H C H H H C C C C N C B O O H H H H H H H H H H H H H 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 13 14 13 11 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02619 0.00013 -0.00074 0.01805 0.00019 0.00263 0.00948 0.00049 0.00001 0.00001 0.00008 0.00013 -0.00000 -0.00000 -0.00000 0.00093 0.01706 0.02018 0.00464 0.08764 0.00621 0.34327 0.07800 0.07709 -0.00035 0.00034 0.00104 0.00151 0.00097 0.00155 0.00013 -0.00062 -0.00017 -0.00022 0.00085 0.00019 0.00104 29.44487 0.14795 -0.83717 -10.94256 -0.11263 -1.59244 -5.74933 0.54613 0.05024 0.04670 0.37806 0.14548 -0.01473 -0.01223 -0.01042 1.04166 19.17351 22.68971 5.22008 28.31761 6.97660 492.37945 -47.28424 -46.73182 -1.54586 1.51710 4.66812 6.77091 4.32105 6.93849 0.59546 -2.78023 -0.77250 -0.97397 3.81209 0.84806 4.66629 10.50666 0.05279 -0.29872 -3.90458 -0.04019 -0.56822 -2.05150 0.19487 0.01793 0.01666 0.13490 0.05191 -0.00525 -0.00437 -0.00372 0.37169 6.84159 8.09625 1.86266 10.10443 2.48942 175.69323 -16.87219 -16.67507 -0.55160 0.54134 1.66570 2.41603 1.54186 2.47583 0.21247 -0.99206 -0.27565 -0.34754 1.36025 0.30261 1.66505 9.82175 0.04935 -0.27925 -3.65005 -0.03757 -0.53118 -1.91777 0.18217 0.01676 0.01558 0.12611 0.04853 -0.00491 -0.00408 -0.00347 0.34746 6.39560 7.56847 1.74123 9.44574 2.32714 164.24011 -15.77233 -15.58806 -0.51564 0.50605 1.55712 2.25853 1.44135 2.31443 0.19862 -0.92739 -0.25768 -0.32488 1.27158 0.28288 1.55651 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 0.021644 0.003403 0.004392 0.061484 0.003842 0.002449 0.017699 -0.001931 -0.000630 -0.001243 -0.004455 0.000992 0.000799 0.000842 0.000737 -0.005557 -0.003422 -0.002959 -0.005332 -0.019201 0.026412 0.338109 0.352637 0.355405 -0.002065 -0.004988 -0.004181 -0.002600 -0.004224 -0.002536 -0.005129 -0.001702 0.003290 0.003494 0.000461 0.013001 0.003871 -0.011686 -0.002245 -0.001633 -0.028065 -0.000151 -0.001182 0.000060 0.005031 0.002241 0.003038 0.009455 -0.000388 -0.000394 -0.000457 -0.000169 -0.007422 -0.008312 0.013831 0.007490 0.019479 -0.012401 -0.168669 -0.198862 -0.161491 -0.003455 -0.002817 -0.006232 -0.002165 0.014450 0.006145 0.001768 0.002930 -0.001182 -0.002130 0.001036 -0.009572 -0.002671 -0.009958 -0.001157 -0.002759 -0.033419 -0.003692 -0.001267 -0.017759 -0.003100 -0.001611 -0.001795 -0.005001 -0.000604 -0.000406 -0.000386 -0.000567 0.012980 0.011734 -0.010872 -0.002158 -0.000278 -0.014011 -0.169440 -0.153775 -0.193913 0.005520 0.007805 0.010412 0.004764 -0.010226 -0.003609 0.003361 -0.001228 -0.002108 -0.001364 -0.001497 -0.003429 -0.001200 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 0.000106 -0.003288 0.002339 -0.032029 0.005042 0.001024 -0.024622 -0.003366 -0.002204 -0.001448 -0.002244 0.000784 0.000322 0.000713 0.000745 0.002280 -0.000361 -0.003914 -0.006475 -0.009832 -0.009624 0.006005 -0.015423 -0.133245 0.001235 -0.000167 0.002688 -0.000818 0.005160 -0.001605 0.000910 -0.003088 -0.001882 -0.004874 -0.001965 0.000496 -0.001055 0.003058 0.001104 0.000249 0.021220 0.000000 0.000644 -0.002293 0.000258 0.000690 -0.000221 0.000049 0.000554 0.000325 0.000768 0.000226 -0.007074 -0.003210 -0.000125 0.005330 -0.006791 -0.007056 -0.013890 -0.150052 0.010703 -0.003534 0.001668 0.005412 -0.001066 0.000770 -0.000453 -0.000266 0.002431 -0.004704 -0.000526 -0.001493 -0.007559 -0.002703 -0.001222 -0.001332 0.000277 -0.006741 0.000196 0.000304 0.001834 -0.000595 -0.001296 0.000625 -0.002488 0.000335 0.000088 0.000357 0.000117 -0.004721 0.007724 -0.000188 -0.010114 0.027285 0.002743 0.001046 0.001972 -0.006489 -0.001989 -0.007240 0.009471 0.003575 0.001937 0.000522 -0.009372 -0.004432 0.000397 0.000867 0.003677 -0.003428 0.000719 -0.0472 0.8674 0.4953 -0.083 -0.4976 0.8635 0.9954 -3.0E-4 0.0955 -0.0124 -0.0095 0.0219 -1.663 -1.281 2.944 -0.593 -0.457 1.05 -0.555 -0.427 0.982 1 C 13 0.3549 0.8913 0.2822 -0.3308 -0.1626 0.9296 0.8744 -0.4233 0.2371 -0.004 -0.0013 0.0053 -0.534 -0.177 0.71 -0.19 -0.063 0.253 -0.178 -0.059 0.237 2 C 13 0.0944 -0.3898 0.916 -0.3134 0.8617 0.399 0.9449 0.3248 0.0408 -0.0029 -0.0024 0.0052 -0.383 -0.316 0.699 -0.137 -0.113 0.249 -0.128 -0.105 0.233 3 C 13 0.3304 0.9322 -0.1475 -0.1413 0.2034 0.9689 0.9332 -0.2993 0.1989 -0.0384 -0.0379 0.0763 2.775 2.745 -5.52 0.99 0.979 -1.97 0.926 0.915 -1.841 4 O 17 0.3168 -0.4807 0.8177 -0.4645 0.673 0.5756 0.827 0.5622 0.0101 -0.0038 -0.0035 0.0073 0.275 0.251 -0.526 0.098 0.089 -0.188 0.092 0.084 -0.175 5 O 17 -0.1038 0.7878 -0.6072 -0.2876 0.5606 0.7765 0.9521 0.2552 0.1684 -0.0016 -0.0013 0.0028 0.112 0.093 -0.205 0.04 0.033 -0.073 0.037 0.031 -0.068 6 O 17 -0.1002 -0.2351 0.9668 0.5688 0.7837 0.2495 0.8163 -0.5749 -0.0553 -0.018 -0.0172 0.0352 1.3 1.247 -2.547 0.464 0.445 -0.909 0.434 0.416 -0.849 7 O 17 0.9243 0.366 -0.1079 0.0749 0.1031 0.9918 -0.3742 0.9249 -0.0678 -0.0033 -0.0031 0.0064 -0.442 -0.422 0.864 -0.158 -0.15 0.308 -0.147 -0.141 0.288 8 C 13 -0.0732 0.256 0.9639 0.8851 0.4622 -0.0555 -0.4597 0.849 -0.2604 -0.002 -0.0018 0.0038 -1.071 -0.973 2.045 -0.382 -0.347 0.73 -0.357 -0.325 0.682 9 H 1 0.1711 -0.0745 0.9824 0.9411 0.3074 -0.1407 -0.2915 0.9487 0.1227 -0.0019 -0.0017 0.0036 -1.004 -0.898 1.901 -0.358 -0.32 0.678 -0.335 -0.299 0.634 10 H 1 0.3827 0.2065 0.9005 0.9116 0.0737 -0.4043 -0.1499 0.9757 -0.1601 -0.0056 -0.0047 0.0102 -2.962 -2.485 5.447 -1.057 -0.887 1.943 -0.988 -0.829 1.817 11 H 1 0.0249 -0.6155 0.7877 -0.4948 0.6771 0.5447 0.8687 0.4033 0.2877 -8.0E-4 -7.0E-4 0.0015 -0.114 -0.093 0.207 -0.041 -0.033 0.074 -0.038 -0.031 0.069 12 C 13 -0.1382 -0.3734 0.9173 -0.308 0.8965 0.3185 0.9413 0.2385 0.2389 -5.0E-4 -5.0E-4 0.001 -0.262 -0.252 0.514 -0.093 -0.09 0.183 -0.087 -0.084 0.171 13 H 1 -0.129 0.8479 -0.5141 -0.5341 0.3774 0.7565 0.8355 0.3722 0.4042 -8.0E-4 -7.0E-4 0.0015 -0.417 -0.4 0.817 -0.149 -0.143 0.292 -0.139 -0.133 0.273 14 H 1 -0.3078 0.2792 0.9096 -0.4006 0.8291 -0.39 0.863 0.4844 0.1434 -6.0E-4 -6.0E-4 0.0012 -0.324 -0.312 0.636 -0.116 -0.111 0.227 -0.108 -0.104 0.212 15 H 1 -0.5622 0.827 -0.0033 0.7633 0.5204 0.3827 -0.3182 -0.2126 0.9239 -0.009 -0.0075 0.0165 -1.201 -1.013 2.215 -0.429 -0.361 0.79 -0.401 -0.338 0.739 16 C 13 -0.0959 0.9383 -0.3322 0.9808 0.146 0.1292 -0.1698 0.3134 0.9343 -0.011 -0.0039 0.0149 -1.477 -0.523 2.001 -0.527 -0.187 0.714 -0.493 -0.175 0.667 17 C 13 0.0212 0.011 0.9997 0.9761 0.2161 -0.0231 -0.2163 0.9763 -0.0061 -0.0109 -0.0038 0.0147 -1.46 -0.513 1.972 -0.521 -0.183 0.704 -0.487 -0.171 0.658 18 C 13 -0.6476 0.1924 0.7373 0.6769 0.5896 0.4406 -0.35 0.7845 -0.512 -0.0095 -0.0075 0.017 -1.272 -1.007 2.279 -0.454 -0.359 0.813 -0.424 -0.336 0.76 19 C 13 0.9801 0.1818 0.0796 0.0385 -0.5673 0.8226 -0.1947 0.8032 0.5631 -0.0216 -0.0194 0.041 -0.832 -0.749 1.581 -0.297 -0.267 0.564 -0.278 -0.25 0.527 20 N 14 -0.0068 -0.6105 0.792 0.2839 0.7582 0.5869 0.9588 -0.2288 -0.1682 -0.0161 -0.0139 0.0299 -2.156 -1.863 4.018 -0.769 -0.665 1.434 -0.719 -0.621 1.34 21 C 13 0.0293 -0.5441 0.8385 0.005 0.8389 0.5442 0.9996 0.0118 -0.0273 -0.1706 -0.168 0.3386 -29.21 -28.756 57.966 -10.423 -10.261 20.684 -9.743 -9.592 19.335 22 B 11 0.124 0.9239 0.3619 0.2346 -0.3816 0.894 0.9641 -0.026 -0.2641 -0.2002 -0.194 0.3942 14.483 14.038 -28.521 5.168 5.009 -10.177 4.831 4.682 -9.514 23 O 17 0.1486 0.675 0.7227 0.1843 0.6991 -0.6909 0.9716 -0.2358 0.0205 -0.1978 -0.1902 0.388 14.311 13.763 -28.074 5.106 4.911 -10.017 4.774 4.591 -9.364 24 O 17 -0.5253 0.8508 -0.0169 0.7683 0.4827 0.4204 -0.3658 -0.2079 0.9072 -0.0042 -0.0032 0.0074 -2.229 -1.719 3.949 -0.795 -0.614 1.409 -0.744 -0.574 1.317 25 H 1 -0.355 0.8197 0.4495 0.9302 0.3579 0.0818 0.0938 -0.4471 0.8895 -0.0067 -0.0049 0.0116 -3.583 -2.617 6.2 -1.278 -0.934 2.212 -1.195 -0.873 2.068 26 H 1 -0.0445 0.9145 -0.4021 0.9587 -0.0741 -0.2744 0.2808 0.3978 0.8735 -0.0105 -0.0059 0.0165 -5.617 -3.168 8.785 -2.004 -1.13 3.135 -1.874 -1.057 2.93 27 H 1 0.3134 0.8894 -0.3327 0.9389 -0.2377 0.2489 -0.1423 0.3903 0.9096 -0.0038 -0.0027 0.0065 -2.022 -1.427 3.45 -0.722 -0.509 1.231 -0.675 -0.476 1.151 28 H 1 -0.0716 -0.0627 0.9955 0.9656 -0.2544 0.0535 0.2499 0.9651 0.0788 -0.0104 -0.0055 0.0159 -5.551 -2.956 8.507 -1.981 -1.055 3.036 -1.852 -0.986 2.838 29 H 1 0.3522 0.0077 0.9359 0.9188 0.1874 -0.3474 -0.1781 0.9822 0.0589 -0.0038 -0.0027 0.0065 -2.014 -1.436 3.451 -0.719 -0.513 1.231 -0.672 -0.479 1.151 30 H 1 -0.2615 0.7183 0.6447 0.9641 0.1616 0.2109 -0.0473 -0.6767 0.7348 -0.007 -0.005 0.012 -3.721 -2.686 6.408 -1.328 -0.959 2.286 -1.241 -0.896 2.137 31 H 1 -0.3739 0.3672 0.8517 0.8395 0.5243 0.1425 -0.3943 0.7683 -0.5043 -0.0042 -0.0032 0.0074 -2.244 -1.717 3.961 -0.801 -0.613 1.413 -0.749 -0.573 1.321 32 H 1 0.5183 0.1713 0.8379 0.1142 0.9571 -0.2663 0.8476 -0.2336 -0.4765 -0.0049 -0.0015 0.0065 -2.634 -0.81 3.444 -0.94 -0.289 1.229 -0.879 -0.27 1.149 33 H 1 0.4864 0.8633 -0.1349 0.166 0.0603 0.9843 0.8578 -0.5011 -0.1139 -0.005 -0.0014 0.0064 -2.674 -0.747 3.421 -0.954 -0.267 1.221 -0.892 -0.249 1.141 34 H 1 0.0197 -0.5754 0.8176 0.8783 0.4006 0.2608 -0.4777 0.713 0.5133 -0.0041 -9.0E-4 0.005 -2.199 -0.469 2.668 -0.785 -0.167 0.952 -0.733 -0.156 0.89 35 H 1 0.1351 0.8591 0.4936 0.3521 -0.5073 0.7866 0.9262 0.0675 -0.371 -0.0115 -0.0046 0.0161 -6.116 -2.455 8.572 -2.182 -0.876 3.059 -2.04 -0.819 2.859 36 H 1 -3.53130680e-01 -1.06901106e+00 -7.21489970e-01 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 6 6 6 8 8 8 8 6 1 1 1 6 1 1 1 6 6 6 6 7 6 5 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000923775 0.000133463 -0.000211971 -0.000728509 -0.000028788 -0.000517492 0.000198913 -0.001462971 0.000023091 0.000679722 -0.000492256 0.000233117 0.001106117 0.001172352 -0.000009740 -0.001056509 0.001077072 -0.000356807 0.000229373 -0.000193253 -0.000108046 0.000199640 0.000264395 0.000365342 0.000054569 -0.000015991 -0.000023863 0.000082784 0.000075256 -0.000112791 -0.000298061 0.000036345 0.000012231 -0.000319527 -0.000271121 0.000106781 0.000072613 0.000148011 0.000117395 0.000081284 0.000154620 0.000081995 0.000081816 0.000037691 -0.000018347 0.000498000 -0.001048217 -0.000531608 -0.000549829 -0.000663704 -0.000310347 -0.000875259 0.001986084 -0.001045914 0.000778074 0.001104337 0.000002593 -0.000238053 0.001890414 -0.001329615 -0.000298086 0.000270119 -0.000130128 0.000467758 -0.001293814 0.001835894 0.000153851 -0.000383392 0.000504575 -0.000640377 -0.001008197 0.000237522 0.000222195 -0.000102243 0.000060507 -0.001179804 0.000138424 -0.000320848 0.001010204 0.000422789 0.000227005 -0.000121475 -0.000053054 -0.000303917 -0.000407891 -0.001960917 0.001253984 0.000304697 0.000431450 0.000131530 0.000191996 -0.000011172 0.000205813 -0.000243925 -0.000078256 0.000020945 0.000085255 0.000002560 0.000031527 -0.000032878 -0.000018707 -0.000003825 0.000064801 0.000020619 0.000036501 -0.000265001 0.000039276 -0.000102712 -0.000232257 -0.000319223 -0.000050377 0.001986084 0.000618490 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7522 0.7522 0.7522 0.7522 0.7522 0.7522 0.7522 0.7522 0.7522 0.7521 0.7521 0.7521 0.7521 0.7521 open 1 1 1 -922.502766282673 -922.502767107241 -0.000000824568 -922.502767157574 -0.000000050332 -922.502767160999 -0.000000003425 -922.502767162673 -0.000000001674 -922.502767162849 -0.000000000176 -922.502767162951 -0.000000000103 -922.502767162963 -0.000000000012 -922.502767162976 -0.000000000013 -922.502767162976 -0.000000000000 -922.502767163 10 0.7522 9.139961694471e+02 -5.153373374513e+03 1.817958680460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145452304 LenY= 3145318638 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7522 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C C C O O O O C H H H C H H H C C C C N C B O O H H H H H H H H H H H H H 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 13 14 13 11 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02821 0.00042 -0.00091 0.01544 0.00046 0.00300 0.00895 0.00017 0.00001 0.00001 0.00009 0.00014 -0.00000 -0.00000 -0.00000 0.00005 0.01692 0.01957 0.00541 0.08734 0.00653 0.34197 0.07987 0.07725 -0.00019 0.00040 0.00102 0.00142 0.00101 0.00163 0.00007 -0.00067 -0.00018 -0.00023 0.00084 0.00010 0.00112 31.71628 0.46923 -1.02449 -9.36054 -0.27985 -1.81792 -5.42277 0.18954 0.06450 0.04267 0.40106 0.15405 -0.01736 -0.01641 -0.00607 0.05668 19.02401 22.00261 6.08424 28.22138 7.33628 490.50308 -48.41651 -46.82956 -0.86247 1.79995 4.56610 6.34733 4.51208 7.27994 0.31470 -3.00147 -0.81751 -1.01917 3.77290 0.43486 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -922.5027672 0.75215 0. 0.750003 3.372E-9 7.477E-6 2.9253036,0.3828891,-3.3081927,-4.0449777,-4.8850055,-0.0663496 C01 [X(C10H19B1N1O6)] -0.4030755 -1.1494004 -0.64368 0.000000405 0.000001362 -0.000001229 -0.000008011 -0.000015876 -0.000026722 0.000002407 0.000010789 0.000006841 0.000007589 0.000002842 0.000009794 -0.000011568 -0.000013804 -0.000007940 0.000004815 0.000001076 -0.000004926 0.000003733 0.000018245 0.000012078 -0.000006330 -0.000021218 -0.000001203 -0.000001601 0.000001529 -0.000000267 0.000000877 -0.000000340 0.000000778 0.000005142 0.000019601 -0.000003848 -0.000002554 -0.000001554 -0.000000173 0.000000432 -0.000000402 -0.000001713 0.000000629 -0.000000042 -0.000001839 0.000001718 -0.000000149 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Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 105 C1[X(C10H19BNO6)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 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 0 240.9211 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coments Redundant internal coordinates found in file. (old form). 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 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 12 14 12 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 11.0093053 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 2 0 3 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 2.7500000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "88_a_2COOMe.chk" 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 1 1 1 1 2 2 3 3 5 6 7 8 8 8 11 12 12 12 16 16 16 16 17 17 17 18 18 18 18 19 19 19 20 20 21 21 21 22 22 2 3 36 37 4 7 5 6 29 12 8 9 10 11 23 13 14 15 17 23 25 26 20 27 28 19 20 29 30 24 31 32 21 22 33 34 35 23 24 1.5157 1.5055 1.0986 1.0991 1.2065 1.3237 1.2068 1.3299 2.2667 1.419 1.4231 1.0989 1.0954 1.0999 2.3676 1.0953 1.0993 1.0993 1.5625 1.4142 1.1034 1.1011 1.4721 1.0971 1.102 1.5704 1.4718 1.0976 1.1021 1.4075 1.1048 1.103 1.475 1.6428 1.0964 1.0967 1.1007 1.4199 1.4156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 36 1 1 4 1 1 5 3 3 2 7 7 7 9 9 10 8 6 6 6 13 13 14 17 17 17 23 23 25 16 16 16 20 20 27 19 19 19 20 20 29 18 18 18 24 24 31 17 17 17 18 18 21 20 20 20 33 33 34 20 20 23 11 11 16 19 1 1 1 1 1 1 2 2 2 3 3 3 5 6 7 8 8 8 8 8 8 11 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 3 36 37 36 37 37 4 7 7 5 6 6 29 12 8 9 10 11 10 11 11 23 13 14 15 14 15 15 23 25 26 25 26 26 20 27 28 27 28 28 20 29 30 29 30 30 24 31 32 31 32 32 18 21 22 21 22 22 33 34 35 34 35 35 23 24 24 16 22 22 22 110.1266 106.86 109.158 109.8474 111.0815 109.6711 124.3326 110.7345 124.8986 125.1431 111.682 123.1685 120.4228 116.524 116.8863 110.7206 106.0451 109.2464 110.3786 110.1375 110.2336 148.2217 106.2296 110.4626 110.8748 110.1808 110.3288 108.7547 108.2407 111.3285 108.8473 108.8468 111.2324 108.363 102.5254 110.8701 113.2248 108.3976 111.8835 109.6831 102.585 112.0468 113.0077 108.4517 111.3271 109.2162 108.5565 109.067 111.3824 111.4911 108.9575 107.4059 124.4111 112.042 96.3249 111.714 96.7076 112.8683 109.5726 109.2865 110.203 107.8928 109.917 109.93 101.3758 101.0941 128.2375 99.3997 105.5696 105.8815 104.9381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 29 29 18 18 7 7 -1 -2 174.3282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 190.9864 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 3 3 36 36 37 37 2 2 36 36 37 37 1 4 1 6 1 5 3 3 3 3 3 3 2 2 2 7 9 10 8 8 23 23 23 25 25 25 26 26 26 17 17 25 25 26 26 16 16 16 27 27 27 28 28 28 20 20 20 29 29 29 30 30 30 19 19 19 29 29 29 30 30 30 18 31 32 17 17 17 18 18 18 22 22 22 17 17 18 18 21 21 20 20 24 24 20 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 11 11 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 2 2 2 2 2 2 3 3 3 3 3 3 7 7 5 5 6 6 18 18 18 12 12 12 8 8 8 11 11 11 23 23 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 4 7 4 7 4 7 5 6 5 6 5 6 8 8 29 29 12 12 19 20 30 13 14 15 9 10 11 23 23 23 16 22 20 27 28 20 27 28 20 27 28 11 22 11 22 11 22 18 21 22 18 21 22 18 21 22 24 31 32 24 31 32 24 31 32 17 21 22 17 21 22 17 21 22 22 22 22 33 34 35 33 34 35 33 34 35 23 24 23 24 23 24 11 16 11 16 19 19 -1.8565 176.0994 117.412 -64.6321 -124.056 53.8999 93.3898 -85.7082 -24.0416 156.8603 -145.5549 35.347 172.4269 -9.6312 -0.9826 178.0161 175.4083 -3.7106 34.494 -74.9884 166.4686 179.2071 -61.3131 59.3227 52.5675 172.3155 -68.8955 11.3847 -110.4307 127.5336 84.4646 -25.0512 -19.5847 95.9277 -140.3023 100.0074 -144.4802 -20.7102 -140.6098 -25.0974 98.6726 -123.9159 -14.6497 114.9429 -135.7908 -4.3809 104.8854 142.0875 -78.3464 39.4741 24.7981 164.3642 -77.8153 -96.2742 43.2919 161.1125 14.1469 135.8089 -105.8167 -101.9756 19.6864 138.0607 134.1238 -104.2142 14.1601 -138.8862 81.4357 -36.4698 -20.2049 -159.883 82.2115 99.9771 -39.701 -157.6065 20.2603 -99.9058 141.7235 48.6636 166.6903 -72.4067 -166.502 -48.4753 72.4277 -58.7794 59.2473 -179.8497 -50.3194 176.6179 -176.1607 50.7766 66.8449 -66.2179 144.3434 39.5375 -101.5505 153.6437 -43.2059 -157.4367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00107 0.00205 0.00239 0.00263 0.00285 0.00336 0.00379 0.00417 0.00629 0.00865 0.01095 0.01334 0.01663 0.02001 0.02129 0.02326 0.03181 0.03343 0.03398 0.03635 0.03937 0.04120 0.04201 0.04457 0.04635 0.04652 0.04678 0.04763 0.04864 0.05095 0.05173 0.05361 0.05761 0.06313 0.06431 0.06938 0.07399 0.07509 0.07956 0.08209 0.08287 0.08429 0.08532 0.09209 0.09488 0.09909 0.10085 0.10339 0.10630 0.11107 0.12071 0.13154 0.13327 0.13766 0.15424 0.16482 0.17420 0.17831 0.18011 0.18518 0.18928 0.19110 0.20487 0.21507 0.22120 0.22540 0.23049 0.23949 0.25626 0.26952 0.27807 0.28527 0.29903 0.31266 0.32657 0.32917 0.33038 0.33557 0.33732 0.33857 0.33886 0.34101 0.34424 0.34503 0.34673 0.34712 0.34831 0.34876 0.34992 0.35311 0.35389 0.35557 0.35574 0.35694 0.35745 0.35909 0.36904 0.37258 0.38686 0.39589 0.49149 0.50497 0.91122 0.91529 Angle between quadratic step and forces= 68.56 degrees. 1 2 0.00055234 0.00000032 0.00000029 0.00000004 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 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 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 2.86421 2.84491 2.07600 2.07698 2.27989 2.50148 2.28048 2.51306 4.28343 2.68146 2.68936 2.07668 2.07000 2.07849 4.47410 2.06982 2.07737 2.07739 2.95271 2.67248 2.08506 2.08074 2.78179 2.07315 2.08242 2.96760 2.78123 2.07420 2.08264 2.65985 2.08783 2.08431 2.78730 3.10435 2.07191 2.07238 2.07999 2.68331 2.67515 1.92207 1.86506 1.90517 1.91720 1.93874 1.91412 2.17001 1.93268 2.17989 2.18416 1.94922 2.14970 2.10177 2.03373 2.04005 1.93244 1.85084 1.90671 1.92647 1.92226 1.92394 2.58696 1.85406 1.92794 1.93513 1.92302 1.92560 1.89813 1.88916 1.94305 1.89974 1.89974 1.94137 1.89129 1.78941 1.93505 1.97615 1.89189 1.95274 1.91433 1.79045 1.95558 1.97236 1.89284 1.94302 1.90618 1.89467 1.90358 1.94399 1.94589 1.90167 1.87459 2.17138 1.95550 1.68119 1.94978 1.68787 1.96992 1.91240 1.90741 1.92340 1.88309 1.91841 1.91864 1.76934 1.76442 2.23817 1.73485 1.84254 1.84798 1.83151 3.04260 3.33334 -0.03240 3.07351 2.04923 -1.12804 -2.16519 0.94073 1.62996 -1.49589 -0.41961 2.73773 -2.54041 0.61692 3.00942 -0.16810 -0.01715 3.10697 3.06145 -0.06476 0.60203 -1.30879 2.90543 3.12775 -1.07012 1.03538 0.91748 3.00747 -1.20245 0.19870 -1.92738 2.22588 1.47418 -0.43723 -0.34182 1.67425 -2.44874 1.74546 -2.52166 -0.36146 -2.45410 -0.43803 1.72216 -2.16274 -0.25569 2.00613 -2.37000 -0.07646 1.83060 2.47989 -1.36740 0.68895 0.43281 2.86870 -1.35813 -1.68030 0.75559 2.81194 0.24691 2.37031 -1.84685 -1.77981 0.34359 2.40961 2.34090 -1.81888 0.24714 -2.42402 1.42132 -0.63652 -0.35264 -2.79048 1.43486 1.74493 -0.69291 -2.75075 0.35361 -1.74369 2.47354 0.84934 2.90930 -1.26373 -2.90601 -0.84605 1.26410 -1.02589 1.03406 -3.13897 -0.87824 3.08256 -3.07458 0.88622 1.16666 -1.15572 2.51927 0.69006 -1.77239 2.68159 -0.75409 -2.74779 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.07418 2.08265 2.65988 2.08783 2.08430 2.78724 3.10455 2.07191 2.07238 2.08000 2.68320 2.67514 1.92214 1.86496 1.90518 1.91721 1.93872 1.91415 2.17007 1.93266 2.17986 2.18423 1.94917 2.14967 2.10117 2.03375 2.04006 1.93244 1.85082 1.90689 1.92644 1.92223 1.92384 2.58585 1.85406 1.92792 1.93514 1.92301 1.92562 1.89812 1.88915 1.94303 1.89976 1.89974 1.94138 1.89129 1.78943 1.93509 1.97612 1.89192 1.95272 1.91429 1.79048 1.95554 1.97238 1.89280 1.94304 1.90618 1.89466 1.90357 1.94401 1.94588 1.90164 1.87461 2.17137 1.95554 1.68111 1.94984 1.68779 1.96995 1.91239 1.90743 1.92344 1.88307 1.91840 1.91862 1.76936 1.76438 2.23817 1.73463 1.84323 1.84803 1.83149 3.04269 3.33348 -0.03315 3.07290 2.04846 -1.12867 -2.16596 0.94009 1.63074 -1.49515 -0.41875 2.73854 -2.53959 0.61770 3.00965 -0.16771 -0.01734 3.10683 3.06155 -0.06471 0.60230 -1.30855 2.90574 3.12715 -1.07074 1.03474 0.91738 3.00733 -1.20263 0.19807 -1.92811 2.22527 1.47503 -0.43654 -0.34197 1.67416 -2.44888 1.74529 -2.52176 -0.36161 -2.45428 -0.43814 1.72200 -2.16329 -0.25556 2.00560 -2.36985 -0.07699 1.83074 2.47978 -1.36736 0.68899 0.43262 2.86866 -1.35816 -1.68045 0.75560 2.81196 0.24693 2.37032 -1.84680 -1.77975 0.34364 2.40970 2.34098 -1.81882 0.24724 -2.42391 1.42128 -0.63657 -0.35258 -2.79057 1.43476 1.74498 -0.69302 -2.75086 0.35369 -1.74358 2.47363 0.84945 2.90939 -1.26363 -2.90580 -0.84585 1.26432 -1.02573 1.03421 -3.13880 -0.87821 3.08260 -3.07450 0.88631 1.16671 -1.15567 2.51920 0.68997 -1.77250 2.68146 -0.75418 -2.74787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002144 0.000552 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.336419e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 365 A 347 A 347 583 365 70 69 1498.9466701456 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0309127025 0.000000 1.515674 0.000000 1.505462 2.476690 0.000000 2.411531 1.206465 2.746295 0.000000 2.411274 3.251532 1.206776 3.325347 0.000000 2.348246 3.103402 1.329855 3.201345 2.231780 0.000000 2.338837 1.323727 3.644749 2.243929 4.441343 4.227174 0.000000 3.668401 2.341248 4.816619 2.678861 5.510932 5.344706 1.423147 0.000000 4.052896 2.605006 4.986117 2.540926 5.732390 5.289703 2.083190 1.098933 0.000000 4.356134 3.220095 5.647934 3.726187 6.402105 6.143875 2.021630 1.095396 1.801638 0.000000 4.011247 2.697097 5.050729 2.845184 5.524215 5.768671 2.065685 1.099891 1.802683 1.800839 0.000000 3.668632 4.328078 2.338240 4.142929 2.637575 1.418967 5.538335 6.552356 6.387879 7.421350 6.892388 0.000000 4.364577 4.940380 3.225190 4.743854 3.702272 2.020372 6.061511 7.034895 6.755273 7.848530 7.497749 1.095301 0.000000 4.013612 4.377361 2.654503 3.908187 2.675465 2.076670 5.665628 6.508532 6.265349 7.469677 6.723086 1.099294 1.799693 0.000000 4.061789 4.976705 2.646813 4.917226 2.610166 2.081729 6.174756 7.285601 7.240729 8.136529 7.562210 1.099307 1.801323 1.787178 0.000000 4.589639 3.651433 4.877361 3.172153 4.694346 5.826176 4.062750 3.822616 4.080803 4.731437 2.949439 6.498618 7.347068 5.971318 6.982127 0.000000 4.274731 3.807905 4.166032 3.372909 3.640490 5.215271 4.576525 4.785583 5.068531 5.749166 4.095169 5.687683 6.653931 5.133645 5.979711 1.562507 0.000000 4.098837 4.452089 4.084419 4.679631 3.348352 5.390430 5.075669 5.780675 6.413541 6.521838 5.241372 5.972562 7.038265 5.801042 5.861645 3.702283 2.604182 0.000000 4.235501 4.634849 4.695051 5.185181 4.267081 6.017800 4.874349 5.598090 6.439792 6.108972 5.090852 6.853021 7.858911 6.862526 6.762435 4.307039 3.691754 1.570389 0.000000 4.387966 4.225100 4.491132 4.195361 3.894170 5.730712 4.780987 5.142052 5.696941 5.945488 4.407487 6.334779 7.361767 5.971742 6.446905 2.367707 1.472057 1.471765 2.374740 0.000000 5.833001 5.586271 5.958187 5.503139 5.295909 7.191806 5.995339 6.145704 6.724387 6.862407 5.252781 7.730291 8.767072 7.296251 7.801357 2.990643 2.443805 2.438839 3.028060 1.474975 0.000000 3.683601 3.308495 4.328798 3.592281 4.162624 5.546115 3.475991 3.786925 4.536129 4.453984 3.070251 6.470135 7.400395 6.276938 6.730587 2.261701 2.323445 2.330132 2.238839 1.642751 2.599504 0.000000 4.442282 3.580966 5.103920 3.554640 5.042942 6.169476 3.592172 3.353012 3.962783 4.045043 2.367591 7.065819 7.921159 6.730310 7.494625 1.414217 2.413455 3.538729 3.599434 2.373828 2.920118 1.419946 0.000000 4.278400 4.246981 5.041975 4.790370 4.843446 6.319278 4.196422 4.638349 5.550996 5.060970 4.005968 7.297126 8.245185 7.246258 7.407598 3.605015 3.527552 2.419529 1.407531 2.365922 2.906198 1.415628 2.551169 0.000000 5.690299 4.707524 5.921514 4.135769 5.664105 6.832992 5.045198 4.599192 4.773485 5.437128 3.641097 7.409331 8.245181 6.785480 7.894945 1.103368 2.216517 4.423739 5.051512 2.974410 3.093361 3.108431 2.055620 4.304856 0.000000 4.297056 3.128938 4.582603 2.409201 4.610126 5.335169 3.597573 3.249793 3.255753 4.253125 2.562649 6.021732 6.761217 5.481056 6.653659 1.101081 2.182975 4.399152 5.010957 3.235996 4.054738 2.913003 2.083327 4.312976 1.787533 0.000000 3.443502 3.124302 3.136106 2.659998 2.645550 4.136830 4.127056 4.571309 4.772325 5.588467 4.114181 4.595535 5.562236 4.077178 4.919986 2.205974 1.097063 2.699219 3.840108 2.095204 3.364448 2.651257 2.979943 3.851105 3.060487 2.352369 0.000000 5.215487 4.782190 4.876558 4.190877 4.189705 5.831005 5.619862 5.760061 5.933950 6.745355 5.044374 6.067494 7.031780 5.365698 6.308256 2.239138 1.101969 3.187465 4.462579 2.142548 2.610612 3.336168 3.297711 4.428840 2.426296 2.822245 1.797849 0.000000 3.301521 3.864265 3.060142 4.095435 2.266692 4.348358 4.686052 5.566156 6.101840 6.369499 5.204873 4.900480 5.966892 4.792982 4.774176 3.882062 2.685850 1.097618 2.228206 2.096055 3.351697 2.707357 3.896024 3.047189 4.747956 4.331099 2.322966 3.318064 0.000000 5.053539 5.488985 4.829324 5.635614 3.907814 6.086090 6.168862 6.862824 7.466232 7.613922 6.287562 6.475892 7.566125 6.257561 6.220326 4.461213 3.205478 1.102087 2.243574 2.135536 2.571981 3.327912 4.426409 3.269907 5.019806 5.228537 3.389024 3.457729 1.793222 0.000000 3.747651 4.449718 4.284290 5.188881 4.001379 5.556747 4.668324 5.616537 6.472924 6.062695 5.315226 6.467333 7.423860 6.650351 6.320342 4.974206 4.346937 2.195527 1.104832 3.221185 4.084673 2.855114 4.261144 2.083561 5.842195 5.504968 4.234316 5.185426 2.369815 2.866877 0.000000 5.304091 5.732731 5.713545 6.269857 5.195386 7.033788 5.913136 6.575725 7.452264 7.017988 6.007999 7.805966 8.829524 7.811268 7.624266 5.098872 4.467198 2.223884 1.102967 3.030023 3.208011 3.120783 4.354438 2.050942 5.698105 5.913196 4.752499 5.089311 3.054549 2.416445 1.779396 0.000000 6.239806 5.728250 6.470221 5.534746 5.929034 7.643980 6.020801 5.913378 6.434240 6.603599 4.918396 8.222755 9.212766 7.721422 8.419730 2.598681 2.607996 3.373509 3.823142 2.112147 1.096405 2.809093 2.569920 3.319988 2.373310 3.695641 3.665746 2.727321 4.185997 3.642673 4.866000 4.060230 0.000000 6.150734 6.028784 6.426252 6.140953 5.802589 7.717552 6.280615 6.485118 7.199526 7.070554 5.606125 8.350564 9.396424 8.028651 8.354486 3.795152 3.375266 2.595572 2.644832 2.108725 1.096654 2.808697 3.339261 2.553888 3.950925 4.852928 4.186810 3.675772 3.658216 2.661623 3.748903 2.502382 1.773016 0.000000 6.450238 6.298165 6.336949 6.103893 5.508542 7.529021 6.859755 7.060171 7.555373 7.841059 6.193027 7.879619 8.936990 7.366897 7.863916 3.660307 2.805880 2.800337 3.705691 2.123295 1.100683 3.564074 3.890663 3.880002 3.636828 4.670411 3.675252 2.552603 3.638002 2.521467 4.715512 3.760397 1.798837 1.799184 0.000000 1.098571 2.114234 2.143897 3.063699 2.607654 3.249471 2.612713 3.905075 4.527963 4.501054 4.045871 4.457419 5.257031 4.767583 4.650242 4.466840 4.079176 3.354997 3.235723 3.827175 5.207730 3.058169 4.078150 3.370171 5.557801 4.432301 3.430481 5.070262 2.705559 4.331573 2.673449 4.278123 5.707003 5.368467 5.875900 0.000000 1.099093 2.144449 2.159805 3.125095 3.229698 2.496733 2.568078 3.960375 4.310955 4.446894 4.537354 3.900120 4.375278 4.470884 4.303006 5.576526 5.362770 5.073343 5.023710 5.439800 6.864825 4.607611 5.333637 5.050813 6.672697 5.205097 4.530049 6.308052 4.278409 6.010087 4.371614 6.047303 7.261865 7.110482 7.512071 1.796596 0.000000 C10H19BNO6(2) C1 1 C1 1 C1 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 0 240.9211 AuxInfo=1/0/N:21,17,18,16,19,22,20,23,24;8,12,1,2,3,4,5,7,6/E:(2,3)(4,5)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:7.4;4.3,5.3,6.1,7.1/rA:37nCC3C3O1O1OOCHHHCHHHCCCCN4CBOOHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s2;s7;s8;s8;s8;s6;s12;s12;s12;;s16;;s18;s17s18;s20;s20;s16s22;s19s22;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s1;s1;/rC:-1.8437,.2551,1.1626;-1.3901,1.3674,.2383;-2.3804,-.8994,.3592;-1.4257,1.3083,-.9661;-1.7375,-1.857,.0042;-3.6659,-.735,.061;-.9934,2.4218,.9334;-.3848,3.4816,.2041;-1.0243,3.7951,-.6328;-.2572,4.3046,.9157;.5937,3.1481,-.1713;-4.2516,-1.7156,-.7809;-5.3011,-1.427,-.903;-3.7473,-1.7344,-1.7576;-4.1805,-2.7144,-.3272;1.6106,.9016,-1.7894;1.2614,-.6144,-1.6437;1.561,-1.9493,.5722;2.0372,-1.27,1.9056;2.035,-1.0074,-.4546;3.4623,-1.2119,-.7655;1.759,.3663,.403;2.1037,1.3636,-.5471;2.4051,.0592,1.6246;2.3821,1.0633,-2.5615;.7025,1.4489,-2.0864;.1953,-.7505,-1.4237;1.5368,-1.2108,-2.5285;.4669,-2.0106,.5088;1.9898,-2.9536,.4234;1.2185,-1.3154,2.6461;2.9035,-1.7977,2.3387;3.839,-.3578,-1.3406;4.0325,-1.2663,.1696;3.5966,-2.1403,-1.3414;-.961,-.0654,1.7326;-2.6063,.6464,1.8506; 0.5574396 0.3144344 0.2586806 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 365 365 365 365 365 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -922.502767162969 -922.502767163 1 0.7522 9.139961688001e+02 -5.153373376231e+03 1.817958682825e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145452304 LenY= 3145318638 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7522 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11188 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.86D-14 1.00D-09 XBig12= 1.04D+02 1.76D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.86D-14 1.00D-09 XBig12= 1.39D+01 7.65D-01. 111 vectors produced by pass 2 Test12= 3.86D-14 1.00D-09 XBig12= 3.21D-01 6.56D-02. 111 vectors produced by pass 3 Test12= 3.86D-14 1.00D-09 XBig12= 3.74D-03 6.49D-03. 111 vectors produced by pass 4 Test12= 3.86D-14 1.00D-09 XBig12= 3.59D-05 5.34D-04. 111 vectors produced by pass 5 Test12= 3.86D-14 1.00D-09 XBig12= 3.58D-07 5.60D-05. 111 vectors produced by pass 6 Test12= 3.86D-14 1.00D-09 XBig12= 3.42D-09 4.84D-06. 56 vectors produced by pass 7 Test12= 3.86D-14 1.00D-09 XBig12= 2.83D-11 3.33D-07. 9 vectors produced by pass 8 Test12= 3.86D-14 1.00D-09 XBig12= 2.30D-13 3.94D-08. 3 vectors produced by pass 9 Test12= 3.86D-14 1.00D-09 XBig12= 2.33D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.70D-15 Solved reduced A of dimension 845 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.29 Bohr**3. 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6141 44.6334 50.2892 61.2374 67.5034 91.4548 103.7868 106.2320 118.1942 142.8422 178.2158 186.6865 195.5225 206.9705 212.1800 223.7628 246.2871 255.5027 285.5182 298.7958 379.4415 381.9906 397.7066 416.7569 444.7544 542.7460 547.6173 575.1234 624.6459 631.8173 679.0032 711.3057 717.2942 816.1158 817.4865 839.7545 892.8478 900.6330 925.1797 943.8106 959.8521 973.0452 1007.2314 1052.9507 1069.7737 1078.5338 1089.6570 1100.4702 1111.4594 1126.4459 1176.2582 1183.1619 1186.2076 1191.9279 1193.3830 1213.5501 1220.9460 1221.3061 1228.1699 1250.3556 1262.3304 1268.6700 1307.0056 1325.6812 1361.1918 1370.1236 1382.6864 1391.0388 1398.6919 1406.5009 1426.0090 1442.2422 1467.6240 1468.3360 1471.0811 1479.7512 1482.0339 1485.0253 1485.4207 1489.9731 1496.2505 1499.5750 1512.9188 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Gaussian 16 23-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C10H19BNO6)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 240.9211 AuxInfo=1/0/N:21,17,18,16,19,22,20,23,24;8,12,1,2,3,4,5,7,6/E:(2,3)(4,5)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:7.4;4.3,5.3,6.1,7.1/rA:37nCC3C3O1O1OOCHHHCHHHCCCCN4CBOOHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s2;s7;s8;s8;s8;s6;s12;s12;s12;;s16;;s18;s17s18;s20;s20;s16s22;s19s22;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s1;s1;/rC:-1.865,.2622,1.1155;-1.3606,1.3992,.2495;-2.4078,-.8452,.252;-1.3659,1.3898,-.9569;-1.7789,-1.8034,-.1256;-3.6807,-.6367,-.0717;-.9573,2.4144,.9972;-.3044,3.4872,.3277;-.9139,3.8502,-.5115;-.1759,4.2773,1.0755;.6754,3.1448,-.0361;-4.2673,-1.5675,-.9678;-5.306,-1.248,-1.1045;-3.738,-1.5594,-1.9313;-4.2321,-2.5853,-.5539;1.6805,.9408,-1.7188;1.2913,-.5706,-1.6445;1.5003,-2.0011,.5216;1.9573,-1.3884,1.8934;2.0237,-1.0306,-.4533;3.4533,-1.258,-.736;1.7581,.3137,.4528;2.1516,1.3398,-.4465;2.3643,-.0586,1.6767;2.4757,1.1143,-2.4638;.7939,1.5222,-2.0161;.2168,-.6887,-1.4573;1.5756,-1.1374,-2.5457;.4071,-2.0324,.428;1.9087,-3.009,.3426;1.1185,-1.4433,2.6105;2.799,-1.9547,2.3263;3.8654,-.3911,-1.2658;3.9973,-1.3644,.2103;3.5805,-2.1654,-1.3459;-1.0056,-.1032,1.694;-2.6359,.6442,1.7995; chk=88_a_2COOMe.chk Mem=24000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 12 14 12 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 11.0093053 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 2 0 3 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 2.7500000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "88_a_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 933 A 824 A 824 1241 933 70 69 1498.9466701456 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0309127025 0.000000 1.515674 0.000000 1.505462 2.476690 0.000000 2.411531 1.206465 2.746295 0.000000 2.411274 3.251532 1.206776 3.325347 0.000000 2.348246 3.103402 1.329855 3.201345 2.231780 0.000000 2.338837 1.323727 3.644749 2.243929 4.441343 4.227174 0.000000 3.668401 2.341248 4.816619 2.678861 5.510932 5.344706 1.423147 0.000000 4.052896 2.605006 4.986117 2.540926 5.732390 5.289703 2.083190 1.098933 0.000000 4.356134 3.220095 5.647934 3.726187 6.402105 6.143875 2.021630 1.095396 1.801638 0.000000 4.011247 2.697097 5.050729 2.845184 5.524215 5.768671 2.065685 1.099891 1.802683 1.800839 0.000000 3.668632 4.328078 2.338240 4.142929 2.637575 1.418967 5.538335 6.552356 6.387879 7.421350 6.892388 0.000000 4.364577 4.940380 3.225190 4.743854 3.702272 2.020372 6.061511 7.034895 6.755273 7.848530 7.497749 1.095301 0.000000 4.013612 4.377361 2.654503 3.908187 2.675465 2.076670 5.665628 6.508532 6.265349 7.469677 6.723086 1.099294 1.799693 0.000000 4.061789 4.976705 2.646813 4.917226 2.610166 2.081729 6.174756 7.285601 7.240729 8.136529 7.562210 1.099307 1.801323 1.787178 0.000000 4.589639 3.651433 4.877361 3.172153 4.694346 5.826176 4.062750 3.822616 4.080803 4.731437 2.949439 6.498618 7.347068 5.971318 6.982127 0.000000 4.274731 3.807905 4.166032 3.372909 3.640490 5.215271 4.576525 4.785583 5.068531 5.749166 4.095169 5.687683 6.653931 5.133645 5.979711 1.562507 0.000000 4.098837 4.452089 4.084419 4.679631 3.348352 5.390430 5.075669 5.780675 6.413541 6.521838 5.241372 5.972562 7.038265 5.801042 5.861645 3.702283 2.604182 0.000000 4.235501 4.634849 4.695051 5.185181 4.267081 6.017800 4.874349 5.598090 6.439792 6.108972 5.090852 6.853021 7.858911 6.862526 6.762435 4.307039 3.691754 1.570389 0.000000 4.387966 4.225100 4.491132 4.195361 3.894170 5.730712 4.780987 5.142052 5.696941 5.945488 4.407487 6.334779 7.361767 5.971742 6.446905 2.367707 1.472057 1.471765 2.374740 0.000000 5.833001 5.586271 5.958187 5.503139 5.295909 7.191806 5.995339 6.145704 6.724387 6.862407 5.252781 7.730291 8.767072 7.296251 7.801357 2.990643 2.443805 2.438839 3.028060 1.474975 0.000000 3.683601 3.308495 4.328798 3.592281 4.162624 5.546115 3.475991 3.786925 4.536129 4.453984 3.070251 6.470135 7.400395 6.276938 6.730587 2.261701 2.323445 2.330132 2.238839 1.642751 2.599504 0.000000 4.442282 3.580966 5.103920 3.554640 5.042942 6.169476 3.592172 3.353012 3.962783 4.045043 2.367591 7.065819 7.921159 6.730310 7.494625 1.414217 2.413455 3.538729 3.599434 2.373828 2.920118 1.419946 0.000000 4.278400 4.246981 5.041975 4.790370 4.843446 6.319278 4.196422 4.638349 5.550996 5.060970 4.005968 7.297126 8.245185 7.246258 7.407598 3.605015 3.527552 2.419529 1.407531 2.365922 2.906198 1.415628 2.551169 0.000000 5.690299 4.707524 5.921514 4.135769 5.664105 6.832992 5.045198 4.599192 4.773485 5.437128 3.641097 7.409331 8.245181 6.785480 7.894945 1.103368 2.216517 4.423739 5.051512 2.974410 3.093361 3.108431 2.055620 4.304856 0.000000 4.297056 3.128938 4.582603 2.409201 4.610126 5.335169 3.597573 3.249793 3.255753 4.253125 2.562649 6.021732 6.761217 5.481056 6.653659 1.101081 2.182975 4.399152 5.010957 3.235996 4.054738 2.913003 2.083327 4.312976 1.787533 0.000000 3.443502 3.124302 3.136106 2.659998 2.645550 4.136830 4.127056 4.571309 4.772325 5.588467 4.114181 4.595535 5.562236 4.077178 4.919986 2.205974 1.097063 2.699219 3.840108 2.095204 3.364448 2.651257 2.979943 3.851105 3.060487 2.352369 0.000000 5.215487 4.782190 4.876558 4.190877 4.189705 5.831005 5.619862 5.760061 5.933950 6.745355 5.044374 6.067494 7.031780 5.365698 6.308256 2.239138 1.101969 3.187465 4.462579 2.142548 2.610612 3.336168 3.297711 4.428840 2.426296 2.822245 1.797849 0.000000 3.301521 3.864265 3.060142 4.095435 2.266692 4.348358 4.686052 5.566156 6.101840 6.369499 5.204873 4.900480 5.966892 4.792982 4.774176 3.882062 2.685850 1.097618 2.228206 2.096055 3.351697 2.707357 3.896024 3.047189 4.747956 4.331099 2.322966 3.318064 0.000000 5.053539 5.488985 4.829324 5.635614 3.907814 6.086090 6.168862 6.862824 7.466232 7.613922 6.287562 6.475892 7.566125 6.257561 6.220326 4.461213 3.205478 1.102087 2.243574 2.135536 2.571981 3.327912 4.426409 3.269907 5.019806 5.228537 3.389024 3.457729 1.793222 0.000000 3.747651 4.449718 4.284290 5.188881 4.001379 5.556747 4.668324 5.616537 6.472924 6.062695 5.315226 6.467333 7.423860 6.650351 6.320342 4.974206 4.346937 2.195527 1.104832 3.221185 4.084673 2.855114 4.261144 2.083561 5.842195 5.504968 4.234316 5.185426 2.369815 2.866877 0.000000 5.304091 5.732731 5.713545 6.269857 5.195386 7.033788 5.913136 6.575725 7.452264 7.017988 6.007999 7.805966 8.829524 7.811268 7.624266 5.098872 4.467198 2.223884 1.102967 3.030023 3.208011 3.120783 4.354438 2.050942 5.698105 5.913196 4.752499 5.089311 3.054549 2.416445 1.779396 0.000000 6.239806 5.728250 6.470221 5.534746 5.929034 7.643980 6.020801 5.913378 6.434240 6.603599 4.918396 8.222755 9.212766 7.721422 8.419730 2.598681 2.607996 3.373509 3.823142 2.112147 1.096405 2.809093 2.569920 3.319988 2.373310 3.695641 3.665746 2.727321 4.185997 3.642673 4.866000 4.060230 0.000000 6.150734 6.028784 6.426252 6.140953 5.802589 7.717552 6.280615 6.485118 7.199526 7.070554 5.606125 8.350564 9.396424 8.028651 8.354486 3.795152 3.375266 2.595572 2.644832 2.108725 1.096654 2.808697 3.339261 2.553888 3.950925 4.852928 4.186810 3.675772 3.658216 2.661623 3.748903 2.502382 1.773016 0.000000 6.450238 6.298165 6.336949 6.103893 5.508542 7.529021 6.859755 7.060171 7.555373 7.841059 6.193027 7.879619 8.936990 7.366897 7.863916 3.660307 2.805880 2.800337 3.705691 2.123295 1.100683 3.564074 3.890663 3.880002 3.636828 4.670411 3.675252 2.552603 3.638002 2.521467 4.715512 3.760397 1.798837 1.799184 0.000000 1.098571 2.114234 2.143897 3.063699 2.607654 3.249471 2.612713 3.905075 4.527963 4.501054 4.045871 4.457419 5.257031 4.767583 4.650242 4.466840 4.079176 3.354997 3.235723 3.827175 5.207730 3.058169 4.078150 3.370171 5.557801 4.432301 3.430481 5.070262 2.705559 4.331573 2.673449 4.278123 5.707003 5.368467 5.875900 0.000000 1.099093 2.144449 2.159805 3.125095 3.229698 2.496733 2.568078 3.960375 4.310955 4.446894 4.537354 3.900120 4.375278 4.470884 4.303006 5.576526 5.362770 5.073343 5.023710 5.439800 6.864825 4.607611 5.333637 5.050813 6.672697 5.205097 4.530049 6.308052 4.278409 6.010087 4.371614 6.047303 7.261865 7.110482 7.512071 1.796596 0.000000 C10H19BNO6(2) C1 1 C1 1 C1 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 0 240.9211 AuxInfo=1/0/N:21,17,18,16,19,22,20,23,24;8,12,1,2,3,4,5,7,6/E:(2,3)(4,5)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:7.4;4.3,5.3,6.1,7.1/rA:37nCC3C3O1O1OOCHHHCHHHCCCCN4CBOOHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s2;s7;s8;s8;s8;s6;s12;s12;s12;;s16;;s18;s17s18;s20;s20;s16s22;s19s22;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s1;s1;/rC:-1.8437,.2551,1.1626;-1.3901,1.3674,.2383;-2.3804,-.8994,.3592;-1.4257,1.3083,-.9661;-1.7375,-1.857,.0042;-3.6659,-.735,.061;-.9934,2.4218,.9334;-.3848,3.4816,.2041;-1.0243,3.7951,-.6328;-.2572,4.3046,.9157;.5937,3.1481,-.1713;-4.2516,-1.7156,-.7809;-5.3011,-1.427,-.903;-3.7473,-1.7344,-1.7576;-4.1805,-2.7144,-.3272;1.6106,.9016,-1.7894;1.2614,-.6144,-1.6437;1.561,-1.9493,.5722;2.0372,-1.27,1.9056;2.035,-1.0074,-.4546;3.4623,-1.2119,-.7655;1.759,.3663,.403;2.1037,1.3636,-.5471;2.4051,.0592,1.6246;2.3821,1.0633,-2.5615;.7025,1.4489,-2.0864;.1953,-.7505,-1.4237;1.5368,-1.2108,-2.5285;.4669,-2.0106,.5088;1.9898,-2.9536,.4234;1.2185,-1.3154,2.6461;2.9035,-1.7977,2.3387;3.839,-.3578,-1.3406;4.0325,-1.2663,.1696;3.5966,-2.1403,-1.3414;-.961,-.0654,1.7326;-2.6063,.6464,1.8506; 0.5574396 0.3144344 0.2586806 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 926 926 926 926 926 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -923.058979289621 -923.294650831963 -0.235671542342 -923.538414054929 -0.243763222966 -923.538782526286 -0.000368471357 -923.538840449230 -0.000057922944 -923.538855721339 -0.000015272110 -923.538856482965 -0.000000761626 -923.538856820341 -0.000000337376 -923.538856880509 -0.000000060168 -923.538856899801 -0.000000019291 -923.538856902900 -0.000000003099 -923.538856903540 -0.000000000640 -923.538856903635 -0.000000000095 -923.538856903643 -0.000000000008 -923.538856903626 0.000000000017 -923.538856903625 0.000000000001 -923.538856904 16 0.7523 9.191214039165e+02 -5.160259315501e+03 1.818683297238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3143966928 LenY= 3143095506 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7523 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 C C C O O O O C H H H C H H H C C C C N C B O O H H H H H H H H H H H H H 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 13 14 13 11 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02156 0.00014 -0.00073 0.01080 0.00023 0.00297 0.00682 0.00021 0.00001 0.00000 0.00006 0.00009 -0.00000 -0.00000 -0.00000 0.00013 0.01290 0.01485 0.00423 0.07894 0.00283 0.24972 0.05878 0.05650 -0.00020 0.00027 0.00093 0.00143 0.00088 0.00161 -0.00010 -0.00070 -0.00023 -0.00028 0.00080 -0.00010 0.00107 24.24082 0.15319 -0.82500 -6.54416 -0.14140 -1.79981 -4.13379 0.23924 0.06440 0.01726 0.25508 0.10406 -0.02174 -0.01592 -0.00695 0.14075 14.50390 16.69832 4.76011 25.50461 3.17976 358.18729 -35.62931 -34.25249 -0.88534 1.22151 4.17679 6.40277 3.95050 7.19504 -0.44815 -3.13264 -1.03109 -1.24825 3.58999 -0.43644 4.76059 8.64973 0.05466 -0.29438 -2.33512 -0.05045 -0.64222 -1.47504 0.08537 0.02298 0.00616 0.09102 0.03713 -0.00776 -0.00568 -0.00248 0.05022 5.17535 5.95838 1.69853 9.10068 1.13462 127.81013 -12.71342 -12.22214 -0.31591 0.43587 1.49038 2.28467 1.40964 2.56737 -0.15991 -1.11781 -0.36792 -0.44541 1.28100 -0.15573 1.69870 8.08587 0.05110 -0.27519 -2.18290 -0.04716 -0.60035 -1.37888 0.07980 0.02148 0.00576 0.08509 0.03471 -0.00725 -0.00531 -0.00232 0.04695 4.83798 5.56996 1.58780 8.50742 1.06065 119.47842 -11.88466 -11.42540 -0.29532 0.40745 1.39323 2.13573 1.31775 2.40001 -0.14949 -1.04494 -0.34393 -0.41637 1.19749 -0.14558 1.58796 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 0.023469 0.003738 0.004527 0.051761 0.004760 0.002483 0.017877 -0.001821 -0.000496 -0.001218 -0.004053 0.000947 0.000797 0.000831 0.000715 -0.006161 -0.002962 -0.002788 -0.003633 -0.022564 0.028174 0.338883 0.345148 0.380332 -0.002479 -0.004415 -0.003470 -0.002528 -0.004537 -0.002404 -0.005012 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2024-10-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-923.5388569 S2=0.752285 S2-1=0. 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