Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 1-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 78 79 404 (5D, 7F) def2SVP 123 123 C1[X(C14H22BN2O4)] C1[X(C14H22BN2O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 270.9718 0 2 AuxInfo=1/0/N:14,16,2,4,12,13,1,5,3,24,11,6;34,35,26,28,29,30,32,31,33/E:(1,2)(3,4)(5,6)(7,8);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:43nC3C3C3C3C3NHHHHNCCCHCHHHHHHHB4HC3HC3C3O1OO1OCCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;s11;s11;s12;s12;s13s14;s13;s14;s16;s13;s16;s14;s12;s6;s24;;s26;s26;s26;s28;s28;s29;s29;s31;s33;s34;s34;s34;s35;s35;s35;s24;s24;/rC:.4883,1.7862,.1821;-.7913,1.4796,.5956;-1.691,.866,-.302;-1.2093,.6316,-1.6135;.0832,.9768,-1.9344;.9308,1.5446,-1.0598;1.217,2.2212,.8648;-1.0644,1.68,1.6298;-1.834,.1746,-2.3789;.4896,.7966,-2.9308;-2.9387,.4982,.0743;-3.4893,.7624,1.3966;-3.8561,-.2486,-.7758;-4.9616,.3769,1.2555;-2.9789,.1513,2.1652;-4.9332,-.7266,.1972;-4.2776,.3973,-1.5682;-5.5404,1.2389,.8883;-5.9024,-.8879,-.2932;-3.3431,-1.0876,-1.2728;-4.626,-1.6812,.6534;-5.4057,.0578,2.2078;-3.3584,1.8196,1.6769;2.427,1.8956,-1.525;2.9013,.8812,-1.9375;2.6548,-1.2904,-.4013;3.3321,-1.5596,-1.2111;3.1727,-.4174,.6614;1.3092,-1.8559,-.5031;2.5356,.0691,1.5659;4.4822,-.2191,.4881;.9598,-2.5217,-1.4535;.5117,-1.597,.5383;5.0885,.7281,1.3483;-.7672,-2.1953,.505;6.1513,.746,1.0834;4.6424,1.7208,1.1889;4.9617,.442,2.4027;-1.3341,-1.7535,1.3328;-1.271,-1.9968,-.4518;-.6924,-3.2856,.6379;3.0157,2.3154,-.5337;2.3377,2.7416,-2.4099; /usr/local/CompChem/Gaussian/g16/g16 Output=70_p_2COOMe.log chk=70_p_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 38 39 40 41 42 43 12 12 12 12 12 14 1 1 1 1 14 12 12 12 1 12 1 1 1 1 1 1 1 11 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 2 0 0 0 1 0 1 1 1 1 1 1 1 3 1 0 1 0 0 0 0 0 0 0 0 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 -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 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 16 16 20 24 24 24 26 26 26 28 28 29 29 31 33 34 34 34 35 35 35 37 2 6 7 3 8 4 11 5 9 6 10 24 12 13 14 15 23 16 17 20 16 18 22 19 21 40 25 42 43 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.3793 1.3403 1.0891 1.4112 1.0883 1.4167 1.3541 1.3757 1.0886 1.3438 1.0911 1.6056 1.4565 1.4566 1.5284 1.1067 1.1015 1.5282 1.1058 1.1018 1.5292 1.1013 1.0981 1.0981 1.1017 2.4072 1.1934 1.227 1.2275 1.0895 1.4696 1.4631 1.2086 1.3357 1.2118 1.3371 1.4159 1.4123 1.0954 1.1 1.0999 1.0963 1.0993 1.1009 2.4428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 14 14 15 11 11 11 16 16 17 12 12 12 16 16 18 13 13 13 14 14 19 13 6 6 6 25 25 42 27 27 28 26 26 30 26 26 32 28 29 31 31 31 36 36 37 33 33 33 39 39 40 34 20 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 24 24 24 24 24 24 26 26 26 28 28 28 29 29 29 31 33 34 34 34 34 34 34 35 35 35 35 35 35 37 40 42 6 7 7 3 8 8 4 11 11 5 9 9 6 10 10 5 24 24 12 13 13 14 15 23 15 23 23 16 17 20 17 20 20 16 18 22 18 22 22 14 19 21 19 21 21 40 25 42 43 42 43 43 28 29 29 30 31 31 32 33 33 34 35 36 37 38 37 38 38 39 40 41 40 41 41 42 35 37 122.9557 121.4349 115.5899 119.833 118.4715 121.6364 116.3531 121.9255 121.7106 119.5986 121.6838 118.7154 123.147 121.4326 115.4193 118.0961 122.4588 119.4426 123.456 123.8726 112.6297 103.5659 110.8538 111.1125 111.6613 112.3396 107.3599 103.4537 111.0297 111.1271 111.727 112.159 107.398 103.1808 109.8526 112.5077 110.1108 113.4503 107.698 103.1796 112.5651 109.7607 113.4941 110.1076 107.6882 122.3115 106.5386 106.7251 106.964 112.2954 111.4417 112.4309 117.7227 115.1198 127.1574 126.481 109.8658 123.6523 122.1429 114.8046 123.0451 116.1218 116.0858 106.2313 110.0019 111.0436 110.0955 110.3627 109.0807 106.2435 111.0394 110.8011 110.3305 110.0665 108.3627 126.2936 139.4196 143.7046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 9 9 4 4 10 10 1 1 1 5 5 5 3 3 3 13 13 13 3 3 3 12 12 12 11 11 11 15 15 15 23 23 23 11 11 11 17 17 17 20 20 20 11 16 17 12 12 12 18 18 18 22 22 22 13 6 25 43 27 27 29 29 27 27 28 28 26 30 26 32 28 28 28 29 29 29 31 36 38 33 39 41 34 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 24 24 24 26 26 26 26 26 26 26 26 28 28 29 29 31 31 31 33 33 33 34 34 34 35 35 35 37 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 24 24 24 24 24 24 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 16 16 16 16 16 16 16 16 16 40 42 42 42 28 28 28 28 29 29 29 29 31 31 33 33 34 34 34 35 35 35 37 37 37 40 40 40 42 3 8 3 8 5 24 5 24 4 11 4 11 5 9 5 9 12 13 12 13 6 10 6 10 1 24 1 24 25 42 43 25 42 43 14 15 23 14 15 23 16 17 20 16 17 20 16 18 22 16 18 22 16 18 22 14 19 21 14 19 21 14 19 21 40 40 40 13 19 21 13 19 21 13 19 21 35 37 37 37 30 31 30 31 32 33 32 33 34 34 35 35 36 37 38 39 40 41 42 42 42 20 20 20 24 0.9369 178.1871 -177.3859 -0.1357 -0.0652 -179.4918 178.3481 -1.0785 -1.5133 177.31 -178.6741 0.1492 1.3109 -179.2381 -177.5152 1.9359 3.481 -173.9981 -177.7585 4.7624 -0.5095 179.1099 -179.9769 -0.3574 -0.1501 179.2943 -179.7906 -0.3462 123.9653 3.802 -116.7428 -55.4539 -175.6172 63.838 171.0235 -69.0922 50.2058 -11.244 108.6403 -132.0617 165.4704 -74.5453 44.926 -12.2511 107.7332 -132.7955 29.9994 -87.3884 152.6467 -89.332 153.2802 33.3152 149.9837 32.5959 -87.369 30.5844 153.3151 -86.7578 -88.9222 33.8085 153.7356 150.4251 -86.8442 33.0829 20.1358 -95.1216 141.7525 -37.6039 -159.7128 79.4937 79.602 -42.507 -163.3004 -159.6196 78.2714 -42.522 35.4832 103.3686 -13.0204 -139.654 173.2716 -6.4092 -6.8489 173.4703 -3.3823 175.6545 176.7355 -4.2277 172.9387 -6.753 -176.418 2.609 178.8193 -62.0509 58.7989 -170.9954 -51.0087 69.4683 -5.9875 110.7509 -128.01 -125.7698 -8.2451 112.3204 -6.3286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 425 A 404 A 679 425 1783.7737355218 43 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 59 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00099 0.00161 0.00185 0.00294 0.00383 0.00461 0.00478 0.00585 0.00810 0.00864 0.00949 0.01288 0.01410 0.01702 0.01907 0.02134 0.02149 0.02226 0.02375 0.02378 0.02487 0.02577 0.02743 0.02926 0.03044 0.03693 0.04220 0.04445 0.04742 0.04939 0.05155 0.05265 0.05553 0.05778 0.05877 0.06148 0.06491 0.06844 0.06883 0.06936 0.07112 0.07248 0.08321 0.08400 0.08506 0.08799 0.09099 0.09391 0.10222 0.10834 0.11060 0.11903 0.12128 0.12571 0.13544 0.14196 0.14460 0.15183 0.15781 0.15996 0.16012 0.16218 0.16286 0.17872 0.19597 0.21349 0.21495 0.21852 0.22170 0.22595 0.22870 0.22973 0.23237 0.23521 0.23601 0.24285 0.24664 0.25129 0.25532 0.25777 0.26734 0.27629 0.28235 0.29069 0.29390 0.32876 0.33014 0.33336 0.33481 0.33497 0.33537 0.33643 0.33662 0.33791 0.33889 0.33917 0.34006 0.34197 0.34334 0.34700 0.34932 0.34997 0.35073 0.35196 0.35595 0.35997 0.36671 0.36871 0.38962 0.41923 0.42838 0.43678 0.45562 0.47465 0.49320 0.54349 0.54587 0.56662 0.57870 0.59767 0.99379 1.00676 -1.76428104e-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 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.60645 2.53288 2.05788 2.66647 2.05658 2.67785 2.55849 2.59907 2.05732 2.53995 2.06201 3.02683 2.75283 2.75294 2.88819 2.09122 2.08146 2.88839 2.08965 2.08195 2.88978 2.08126 2.07515 2.07513 2.08183 4.76168 2.33236 2.31676 2.31788 2.05840 2.77536 2.76408 2.28453 2.52592 2.28976 2.52859 2.67467 2.66859 2.07021 2.07888 2.07857 2.07185 2.07817 2.08036 4.69602 2.14553 2.11918 2.01811 2.09159 2.06716 2.12336 2.03085 2.12848 2.12367 2.08736 2.12309 2.07271 2.14894 2.12029 2.01394 2.06170 2.13746 2.08381 2.15518 2.16145 1.96575 1.80699 1.93480 1.93902 1.94897 1.96077 1.87435 1.80614 1.93783 1.93842 1.94965 1.95765 1.87522 1.80093 1.91711 1.96371 1.92183 1.98002 1.87972 1.80102 1.96427 1.91618 1.98065 1.92176 1.87940 2.19752 1.85378 1.86989 1.87323 1.95224 1.93469 1.97296 2.05425 2.00789 2.22083 2.21032 1.91748 2.15539 2.13279 2.00508 2.14518 2.02627 2.02361 1.85439 1.92134 1.93875 1.92091 1.92567 1.90260 1.85405 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-0.00002 -0.00000 0.00005 0.00010 0.00003 0.00008 -0.00014 -0.00014 -0.00012 -0.00020 -0.00020 -0.00018 -0.00009 -0.00008 -0.00009 0.00022 0.00024 0.00022 0.00012 0.00012 0.00016 -0.00019 -0.00020 -0.00016 -0.00015 -0.00018 -0.00016 -0.00016 -0.00019 -0.00018 -0.00016 -0.00019 -0.00017 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00007 0.00008 0.00007 -0.00010 -0.00007 -0.00007 0.00004 0.00002 0.00003 0.00006 0.00004 0.00005 0.00005 0.00003 0.00004 -0.00026 0.00049 0.00047 0.00045 -0.00026 -0.00025 -0.00017 -0.00017 0.00011 0.00011 0.00002 0.00002 -0.00000 0.00000 -0.00018 -0.00018 -0.00005 -0.00004 -0.00004 0.00051 0.00056 0.00054 0.00034 0.00034 0.00036 -0.00005 -0.00002 -0.00002 -0.00079 2.60645 2.53288 2.05788 2.66648 2.05658 2.67784 2.55848 2.59908 2.05733 2.53994 2.06201 3.02683 2.75283 2.75293 2.88821 2.09122 2.08147 2.88839 2.08965 2.08195 2.88977 2.08126 2.07515 2.07513 2.08183 4.76280 2.33238 2.31677 2.31789 2.05840 2.77538 2.76408 2.28452 2.52592 2.28977 2.52859 2.67469 2.66860 2.07021 2.07887 2.07856 2.07185 2.07817 2.08036 4.69648 2.14553 2.11919 2.01810 2.09160 2.06716 2.12335 2.03084 2.12848 2.12367 2.08736 2.12312 2.07269 2.14896 2.12027 2.01395 2.06169 2.13745 2.08384 2.15519 2.16144 1.96577 1.80700 1.93480 1.93901 1.94898 1.96076 1.87435 1.80612 1.93783 1.93843 1.94965 1.95763 1.87525 1.80094 1.91712 1.96370 1.92184 1.98001 1.87972 1.80102 1.96428 1.91617 1.98065 1.92176 1.87939 2.19744 1.85382 1.86986 1.87321 1.95224 1.93470 1.97297 2.05424 2.00789 2.22084 2.21032 1.91747 2.15539 2.13278 2.00508 2.14519 2.02627 2.02363 1.85438 1.92132 1.93874 1.92092 1.92566 1.90261 1.85406 1.93818 1.93482 1.92403 1.92170 1.89129 2.18916 2.27719 2.51961 0.01698 3.10961 -3.09431 -0.00168 0.00140 -3.11832 3.11431 -0.00540 -0.03041 3.09068 -3.12142 -0.00033 0.02722 -3.12212 -3.09394 0.03991 0.06580 -3.02987 -3.09737 0.09015 -0.01026 3.12593 3.13886 -0.00814 -0.00477 3.11563 -3.14126 -0.02086 2.08189 -0.00715 -2.13096 -1.03755 -3.12659 1.03278 2.98111 -1.20986 0.87284 -0.20180 1.89041 -2.31008 2.89205 -1.29713 0.78831 -0.20805 1.88595 -2.31179 0.52666 -1.52217 2.66727 -1.55584 2.67852 0.58477 2.62014 0.57132 -1.52243 0.53028 2.67204 -1.51807 -1.55563 0.58613 2.67920 2.62093 -1.52050 0.57258 0.26057 -1.75104 2.38303 -0.65608 -2.78688 1.38833 1.38942 -0.74138 -2.84935 -2.78576 1.36662 -0.74135 0.67588 1.77178 -0.25296 -2.45153 3.07641 -0.06116 -0.08856 3.05706 -0.04303 3.08129 3.12140 -0.03746 3.02016 -0.11756 -3.06966 0.05452 3.12483 -1.07893 1.03016 -3.02433 -0.93214 1.17135 -0.10887 1.92945 -2.23952 -2.18774 -0.13774 1.96639 -0.01078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001322 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.310079e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 16 16 20 24 24 24 26 26 26 28 28 29 29 31 33 34 34 34 35 35 35 37 2 6 7 3 8 4 11 5 9 6 10 24 12 13 14 15 23 16 17 20 16 18 22 19 21 40 25 42 43 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.3793 1.3403 1.089 1.411 1.0883 1.4171 1.3539 1.3754 1.0887 1.3441 1.0912 1.6017 1.4567 1.4568 1.5284 1.1066 1.1015 1.5285 1.1058 1.1017 1.5292 1.1014 1.0981 1.0981 1.1017 2.5198 1.2342 1.226 1.2266 1.0893 1.4687 1.4627 1.2089 1.3367 1.2117 1.3381 1.4154 1.4122 1.0955 1.1001 1.0999 1.0964 1.0997 1.1009 2.485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 14 14 15 11 11 11 16 16 17 12 12 12 16 16 18 13 13 13 14 14 19 13 6 6 6 25 25 42 27 27 28 26 26 30 26 26 32 28 29 31 31 31 36 36 37 33 33 33 39 39 40 34 20 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 24 24 24 24 24 24 26 26 26 28 28 28 29 29 29 31 33 34 34 34 34 34 34 35 35 35 35 35 35 37 40 42 6 7 7 3 8 8 4 11 11 5 9 9 6 10 10 5 24 24 12 13 13 14 15 23 15 23 23 16 17 20 17 20 20 16 18 22 18 22 22 14 19 21 19 21 21 40 25 42 43 42 43 43 28 29 29 30 31 31 32 33 33 34 35 36 37 38 37 38 38 39 40 41 40 41 41 42 35 37 122.9296 121.4203 115.6292 119.8392 118.4396 121.6594 116.3593 121.9529 121.6771 119.5969 121.6438 118.7578 123.1254 121.4837 115.3902 118.127 122.4676 119.3936 123.4829 123.8417 112.6293 103.5329 110.8561 111.0978 111.6676 112.3436 107.3926 103.4842 111.0293 111.0632 111.7066 112.1653 107.4423 103.1854 109.8425 112.5121 110.1125 113.4469 107.7003 103.1907 112.5445 109.7891 113.4831 110.1089 107.6815 125.9084 106.2137 107.1367 107.3279 111.8554 110.8493 113.0423 117.6996 115.0436 127.2445 126.6419 109.8632 123.4945 122.2 114.8824 122.9097 116.0964 115.9444 106.2485 110.0844 111.0822 110.0598 110.3325 109.0109 106.2295 111.0501 110.858 110.2365 110.1065 108.3626 125.4158 130.4849 144.3896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 9 9 4 4 10 10 1 1 1 5 5 5 3 3 3 13 13 13 3 3 3 12 12 12 11 11 11 15 15 15 23 23 23 11 11 11 17 17 17 20 20 20 11 16 17 12 12 12 18 18 18 22 22 22 13 6 25 43 27 27 29 29 27 27 28 28 26 30 26 32 28 28 28 29 29 29 31 36 38 33 39 41 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 24 24 24 26 26 26 26 26 26 26 26 28 28 29 29 31 31 31 33 33 33 34 34 34 35 35 35 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 24 24 24 24 24 24 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 16 16 16 16 16 16 16 16 16 40 42 42 42 28 28 28 28 29 29 29 29 31 31 33 33 34 34 34 35 35 35 37 37 37 40 40 40 3 8 3 8 5 24 5 24 4 11 4 11 5 9 5 9 12 13 12 13 6 10 6 10 1 24 1 24 25 42 43 25 42 43 14 15 23 14 15 23 16 17 20 16 17 20 16 18 22 16 18 22 16 18 22 14 19 21 14 19 21 14 19 21 40 40 40 13 19 21 13 19 21 13 19 21 35 37 37 37 30 31 30 31 32 33 32 33 34 34 35 35 36 37 38 39 40 41 42 42 42 20 20 20 0.9761 178.1675 -177.2861 -0.0947 0.08 -178.6632 178.4353 -0.3079 -1.7465 177.0793 -178.845 -0.0192 1.5613 -178.8817 -177.2681 2.289 3.7557 -173.5931 -177.4805 5.1706 -0.5857 179.1035 179.8445 -0.4663 -0.2762 178.5068 -179.9829 -1.1999 119.2919 -0.4015 -122.088 -59.436 -179.1293 59.1842 170.8104 -69.3158 50.0151 -11.5751 108.2987 -132.3704 165.6952 -74.3271 45.1576 -11.9093 108.0684 -132.4469 30.184 -87.2036 152.8325 -89.1338 153.4785 33.5146 150.1325 32.7449 -87.219 30.3781 153.0913 -86.9841 -89.136 33.5772 153.5018 150.1642 -87.1226 32.802 14.9355 -100.3234 136.5417 -37.5929 -159.6779 79.5439 79.6046 -42.4804 -163.2586 -159.6152 78.2998 -42.4783 38.7403 101.4871 -14.5208 -140.4881 176.2802 -3.4897 -5.064 175.166 -2.4717 176.5386 178.842 -2.1477 173.0428 -6.7359 -175.8686 3.1339 179.0426 -61.8159 59.0266 -173.3103 -53.4399 67.0823 -6.2573 110.5297 -128.3352 -125.3459 -7.8908 112.6669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0386213506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.9718 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2.015355 6.890918 1.096374 7.904795 6.894892 6.779183 0.000000 4.197037 3.719684 2.971739 2.843535 3.479087 4.118864 5.048081 4.333508 2.926000 3.974913 3.206422 4.198105 3.289277 4.932185 4.011732 4.143191 4.108265 5.723876 4.960038 2.519774 3.784291 5.572272 5.022438 5.321713 5.058828 4.000521 4.697953 4.856891 2.598901 4.794521 6.104251 2.522942 2.078266 7.155326 1.099722 8.066720 7.162982 7.300203 1.801534 0.000000 5.161064 4.749519 4.371810 4.506864 4.949223 5.270769 5.760667 5.089006 4.705647 5.442153 4.488671 5.068635 4.668864 5.779215 4.505548 5.090215 5.635368 6.743020 5.929424 3.976132 4.393114 6.134013 5.925945 6.274026 5.848568 4.017880 4.733690 4.800784 2.692934 4.729771 6.015864 2.738714 2.076818 7.069844 1.100878 7.959347 7.312568 7.008763 1.801056 1.784407 0.000000 2.682815 4.061719 4.933654 4.676941 3.516501 2.285993 2.284888 4.665824 5.615823 3.799155 6.259007 6.966294 7.341624 8.405790 6.934859 8.549608 7.608199 8.735635 9.482990 7.255763 8.721033 9.147190 6.764214 1.225975 2.037872 3.605063 3.959022 2.984281 4.456428 3.117552 3.110377 5.305049 4.676966 3.248699 5.886981 3.889076 2.485026 4.024530 6.150325 5.992698 6.729000 0.000000 3.357721 4.547445 4.925374 4.183312 2.870062 2.289169 3.552369 5.427631 4.864506 2.664590 6.256109 7.259835 7.060477 8.520387 7.498447 8.464710 7.061651 8.694298 9.242903 6.918198 8.792778 9.427001 7.111649 1.226567 2.026180 4.455423 4.558452 4.459812 4.969685 4.782490 4.662470 5.429907 5.392885 5.105712 6.344734 5.579837 4.446749 5.975841 6.734054 6.085700 7.229946 2.045640 0.000000 C14H22BN2O4(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 0 0 0 0 0 0 270.9718 AuxInfo=1/0/N:14,16,2,4,12,13,1,5,3,24,11,6;34,35,26,28,29,30,32,31,33/E:(1,2)(3,4)(5,6)(7,8);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:43nC3C3C3C3C3NHHHHNCCCHCHHHHHHHB4HC3HC3C3O1OO1OCCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;s11;s11;s12;s12;s13s14;s13;s14;s16;s13;s16;s14;s12;s6;s24;;s26;s26;s26;s28;s28;s29;s29;s31;s33;s34;s34;s34;s35;s35;s35;s24;s24;/rC:.4453,-1.7604,.0365;-.8313,-1.5116,-.4225;-1.7443,-.806,.3897;-1.2802,-.4246,1.6731;.0103,-.7214,2.0447;.872,-1.3763,1.2477;1.1841,-2.264,-.5853;-1.091,-1.8298,-1.4303;-1.9187,.107,2.3766;.4041,-.4296,3.0196;-2.9881,-.4877,-.0402;-3.5241,-.9044,-1.329;-3.9145,.3522,.7072;-4.9994,-.5138,-1.2459;-3.0091,-.3819,-2.1574;-4.9858,.7062,-.324;-4.3407,-.1956,1.5681;-5.577,-1.3304,-.785;-5.96,.9175,.1366;-3.4071,1.2464,1.1031;-4.6802,1.6027,-.8866;-5.4368,-.311,-2.2326;-3.3855,-1.9859,-1.4851;2.3667,-1.6436,1.7575;2.8592,-.5336,1.9781;2.7667,1.3105,.2239;3.4952,1.6878,.9405;3.2125,.2828,-.7258;1.4406,1.9217,.3091;2.5293,-.2901,-1.5423;4.5185,.0495,-.5628;1.165,2.7522,1.1473;.5696,1.5086,-.6189;5.0561,-1.0279,-1.3068;-.6885,2.1499,-.6144;6.1246,-1.0625,-1.0676;4.5723,-1.9703,-1.0103;4.9109,-.8747,-2.3863;-1.3079,1.6145,-1.3436;-1.1507,2.1058,.3825;-.5906,3.2072,-.9049;2.9551,-2.2334,.858;2.2884,-2.2996,2.7909; 0.5860352 0.1770588 0.1677888 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= 421 421 421 421 421 MxSgAt= 43 MxSgA2= 43. 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= 421 421 421 421 421 MxSgAt= 43 MxSgA2= 43. 1 0.7600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 C C C C C N H H H H N C C C H C H H H H H H H B H C H C C O O O O C C H H H H H H H H 13 13 13 13 13 14 1 1 1 1 14 13 13 13 1 13 1 1 1 1 1 1 1 11 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 1 -0.00017 0.00010 -0.00007 0.00002 -0.00020 -0.00028 0.00004 -0.00001 -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 0.00645 0.00543 0.16118 -0.01204 -0.05238 -0.05486 0.03983 0.00015 0.05088 -0.00382 -0.00162 -0.00169 0.00002 0.00122 0.00081 0.00007 0.00058 0.00111 -0.00024 0.00126 -0.18907 0.11454 -0.07575 0.02528 -0.22510 -0.09013 0.18323 -0.04142 -0.01517 -0.02458 0.00471 0.00425 0.00603 0.00147 -0.01120 -0.00058 -0.01527 0.00063 -0.00080 -0.00827 -0.00055 0.00114 -0.00993 9.25115 24.26319 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/usr/local/CompChem/Gaussian/g16/l716.exe) 0.7600 0.7600 0.7599 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7599 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7599 0.7599 0.7599 0.7597 0.7599 0.7599 0.7599 0.7599 0.7599 0.7599 0.7599 0.7599 0.7599 0.7599 0.7600 0.7599 0.7599 0.7599 0.7599 0.7599 0.7599 0.7599 0.7599 0.7599 0.7599 0.7599 0.7599 0.7599 open 1 1 1 -980.949133520742 -980.949134500616 -0.000000979874 -980.949134564032 -0.000000063416 -980.949134566448 -0.000000002416 -980.949134568290 -0.000000001842 -980.949134568378 -0.000000000088 -980.949134568426 -0.000000000049 -980.949134568 7 0.7599 9.711208611109e+02 -5.837966658597e+03 2.107966118914e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145356016 LenY= 3145174950 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. 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-0.49765 -0.49327 -0.48507 -0.46706 -0.46441 -0.46273 -0.45684 -0.44427 -0.44040 -0.43159 -0.43106 -0.41439 -0.38431 -0.37303 -0.36370 -0.36054 -0.35094 -0.34292 -0.33991 -0.29814 -0.05702 0.02971 0.03985 0.09635 0.09794 0.13144 0.13492 0.13902 0.16096 0.16590 0.17146 0.17372 0.18221 0.18787 0.19054 0.19342 0.19833 0.20385 0.20753 0.21654 0.21708 0.22104 0.22383 0.22477 0.22794 0.23389 0.23847 0.25100 0.26589 0.27238 0.27565 0.28133 0.29056 0.30276 0.32030 0.32124 0.33111 0.33843 0.34615 0.34902 0.35884 0.36628 0.36972 0.38176 0.39377 0.41687 0.44016 0.45431 0.46209 0.47060 0.47410 0.48345 0.48638 0.49230 0.50133 0.50833 0.51537 0.52254 0.52837 0.52938 0.53722 0.54617 0.55648 0.56153 0.56548 0.57439 0.58804 0.59625 0.60435 0.60621 0.61945 0.63448 0.63588 0.65333 0.67458 0.67836 0.68205 0.69120 0.69366 0.69904 0.70490 0.71181 0.71590 0.72005 0.72663 0.73121 0.73189 0.73719 0.74028 0.74104 0.74818 0.75099 0.75523 0.75988 0.76082 0.76780 0.76951 0.77715 0.78001 0.78207 0.79021 0.79388 0.80071 0.80443 0.80871 0.81991 0.82583 0.83058 0.83232 0.84316 0.84882 0.85373 0.86461 0.86862 0.87937 0.88543 0.89730 0.92574 0.93638 0.93741 0.97638 0.99344 1.01081 1.02447 1.03207 1.05613 1.06878 1.08209 1.09524 1.10577 1.11723 1.12713 1.13849 1.14698 1.15655 1.16573 1.17147 1.18564 1.19380 1.20003 1.21108 1.23324 1.26026 1.27879 1.30368 1.31366 1.31865 1.33013 1.33203 1.35119 1.35543 1.37276 1.37466 1.38563 1.39127 1.39461 1.41979 1.42468 1.43727 1.44520 1.46176 1.46984 1.49674 1.50562 1.52403 1.54475 1.56521 1.57205 1.57881 1.58380 1.60349 1.61096 1.61900 1.63228 1.65934 1.66131 1.67083 1.68043 1.69111 1.69495 1.71832 1.73489 1.76152 1.76775 1.78387 1.78473 1.79891 1.80241 1.80456 1.81731 1.82425 1.82882 1.83845 1.84367 1.84849 1.85082 1.85728 1.86265 1.86590 1.87842 1.88218 1.88796 1.88937 1.89594 1.90154 1.91717 1.92119 1.93181 1.93993 1.94290 1.94861 1.95227 1.95348 1.96531 1.97681 1.98661 1.99757 1.99822 2.00374 2.00968 2.01550 2.02527 2.04006 2.04167 2.05500 2.06544 2.07911 2.08798 2.10578 2.11197 2.12548 2.13863 2.15228 2.17507 2.18254 2.19402 2.20801 2.23474 2.25033 2.25705 2.26431 2.28309 2.29322 2.29898 2.30426 2.31933 2.33372 2.35206 2.37347 2.37935 2.38893 2.39564 2.40380 2.41380 2.41506 2.42368 2.43107 2.44964 2.45303 2.48449 2.49000 2.49973 2.51367 2.52569 2.52927 2.61253 2.62695 2.64996 2.65967 2.66869 2.67321 2.69635 2.70061 2.72039 2.72228 2.72829 2.73619 2.74533 2.76152 2.76514 2.77297 2.78859 2.79679 2.79907 2.80333 2.80795 2.81898 2.87698 2.88113 2.89505 2.90325 2.90789 2.91017 2.92209 2.94566 2.96783 2.99360 2.99823 3.00679 3.01056 3.02856 3.03839 3.06137 3.08006 3.08669 3.09207 3.09764 3.10497 3.13882 3.13941 3.18344 3.18649 3.26802 3.30287 3.31153 3.32482 3.33918 3.34330 3.48874 3.52502 3.57127 3.69410 3.73258 3.74089 3.79871 3.81563 2-A. -3.26164507e+00 3.01381957e-01 -1.38786612e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2903 0.7660 -3.5276 9.0421 -104.6710 -133.2045 -129.6175 1.9602 -9.0465 4.4391 17.8267 -10.7068 -7.1198 1.9602 -9.0465 4.4391 -44.3215 21.5534 -29.0854 -17.3569 13.1880 -59.0784 -30.7583 15.6582 -47.9461 14.4317 -5997.4144 -1560.0219 -1124.2125 -25.3860 -214.6931 34.0646 25.1955 -94.6581 66.8593 -1364.9032 -1296.9847 -481.3830 104.4012 -67.3212 37.2007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -980.9491346 0.7599 0. 0.750077 8.43E-9 3.614E-6 13.1984014,-8.6566589,-4.5417425,-2.5451048,6.5260361,2.7979101 C01 [X(C14H22B1N2O4)] -3.2667194 -0.4262281 1.3424627 0.000000617 -0.000000991 -0.000001670 0.000002696 -0.000002082 0.000000077 -0.000007418 -0.000001681 0.000000353 -0.000006224 0.000002901 0.000000189 0.000001004 -0.000001233 0.000000985 0.000007640 0.000000857 0.000003121 0.000000121 0.000000953 -0.000002677 -0.000000157 0.000000707 -0.000000111 0.000000358 -0.000000391 -0.000002769 -0.000001484 -0.000002744 -0.000000894 0.000002189 -0.000003627 -0.000001798 0.000000969 0.000000505 0.000001610 0.000006935 0.000004766 -0.000002914 -0.000003397 0.000001643 -0.000003568 0.000000231 0.000003294 0.000000233 0.000000246 0.000000917 0.000000859 -0.000001971 0.000000766 0.000001878 -0.000000077 0.000000660 0.000002319 -0.000000195 0.000000076 0.000001140 -0.000001923 -0.000004925 0.000000460 0.000000501 0.000000359 0.000000758 0.000000536 -0.000000149 0.000000251 0.000001172 0.000003804 -0.000001556 -0.000005157 -0.000003760 -0.000002762 0.000000930 -0.000002141 0.000001783 -0.000000724 -0.000004960 -0.000005831 -0.000000609 0.000001506 -0.000000465 -0.000003831 0.000005430 0.000012946 -0.000002129 0.000003029 0.000001936 0.000004626 -0.000002454 -0.000006089 -0.000003134 -0.000010853 -0.000009584 0.000000666 -0.000003140 0.000001069 0.000004759 0.000001148 0.000000505 0.000005819 0.000015018 0.000010576 -0.000009299 -0.000002284 -0.000002229 -0.000000191 -0.000002430 -0.000000453 0.000000538 -0.000002066 -0.000002948 0.000000131 -0.000000716 -0.000001435 0.000000309 0.000001800 0.000001088 0.000006873 -0.000002304 0.000003416 -0.000000414 0.000001042 0.000002324 -0.000001888 0.000000958 0.000002388 0.000000356 0.000002794 -0.000002514 270.9718 AuxInfo=1/0/N:14,16,2,4,12,13,1,5,3,24,11,6;34,35,26,28,29,30,32,31,33/E:(1,2)(3,4)(5,6)(7,8);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:43nC3C3C3C3C3NHHHHNCCCHCHHHHHHHB4HC3HC3C3O1OO1OCCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;s11;s11;s12;s12;s13s14;s13;s14;s16;s13;s16;s14;s12;s6;s24;;s26;s26;s26;s28;s28;s29;s29;s31;s33;s34;s34;s34;s35;s35;s35;s24;s24;/rC:.4776,1.7445,.1773;-.8026,1.4581,.6032;-1.7237,.8684,-.2884;-1.2632,.6402,-1.6089;.0315,.9634,-1.9422;.9006,1.5053,-1.0718;1.222,2.1591,.8554;-1.0593,1.6545,1.6424;-1.9076,.2063,-2.3716;.4225,.7874,-2.9456;-2.9719,.5161,.1001;-3.504,.7797,1.4304;-3.9082,-.2146,-.7434;-4.984,.421,1.3011;-2.9965,.1536,2.1888;-4.985,-.6777,.2375;-4.3264,.4393,-1.531;-5.5506,1.295,.9433;-5.9614,-.8188,-.2449;-3.4119,-1.0604,-1.2455;-4.6915,-1.6399,.6866;-5.425,.1052,2.2559;-3.3517,1.8323,1.7169;2.3991,1.8134,-1.546;2.8777,.7323,-1.9004;2.7597,-1.3102,-.3838;3.4841,-1.6068,-1.1413;3.2175,-.4116,.6839;1.426,-1.8895,-.542;2.5408,.0663,1.5643;4.5266,-.177,.5498;1.1407,-2.6081,-1.475;.5594,-1.5813,.4298;5.0772,.7948,1.4191;-.7069,-2.201,.3478;6.1463,.8446,1.1854;4.6058,1.7725,1.2398;4.9289,.5132,2.472;-1.3202,-1.7505,1.1371;-1.1674,-2.03,-.6361;-.6228,-3.287,.5074;2.9941,2.2817,-.5818;2.3304,2.5913,-2.4918; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 123 C1[X(C14H22BN2O4)] 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 0 0 0 0 0 0 270.9718 AuxInfo=1/0/N:14,16,2,4,12,13,1,5,3,24,11,6;34,35,26,28,29,30,32,31,33/E:(1,2)(3,4)(5,6)(7,8);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:43nC3C3C3C3C3NHHHHNCCCHCHHHHHHHB4HC3HC3C3O1OO1OCCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;s11;s11;s12;s12;s13s14;s13;s14;s16;s13;s16;s14;s12;s6;s24;;s26;s26;s26;s28;s28;s29;s29;s31;s33;s34;s34;s34;s35;s35;s35;s24;s24;/rC:.4776,1.7445,.1773;-.8026,1.4581,.6032;-1.7237,.8684,-.2884;-1.2632,.6402,-1.6089;.0315,.9634,-1.9422;.9006,1.5053,-1.0718;1.222,2.1591,.8554;-1.0593,1.6545,1.6424;-1.9076,.2063,-2.3716;.4225,.7874,-2.9456;-2.9719,.5161,.1001;-3.504,.7797,1.4304;-3.9082,-.2146,-.7434;-4.984,.421,1.3011;-2.9965,.1536,2.1888;-4.985,-.6777,.2375;-4.3264,.4393,-1.531;-5.5506,1.295,.9433;-5.9614,-.8188,-.2449;-3.4119,-1.0604,-1.2455;-4.6915,-1.6399,.6866;-5.425,.1052,2.2559;-3.3517,1.8323,1.7169;2.3991,1.8134,-1.546;2.8777,.7323,-1.9004;2.7597,-1.3102,-.3838;3.4841,-1.6068,-1.1413;3.2175,-.4116,.6839;1.426,-1.8895,-.542;2.5408,.0663,1.5643;4.5266,-.177,.5498;1.1407,-2.6081,-1.475;.5594,-1.5813,.4298;5.0772,.7948,1.4191;-.7069,-2.201,.3478;6.1463,.8446,1.1854;4.6058,1.7725,1.2398;4.9289,.5132,2.472;-1.3202,-1.7505,1.1371;-1.1674,-2.03,-.6361;-.6228,-3.287,.5074;2.9941,2.2817,-.5818;2.3304,2.5913,-2.4918; 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 38 39 40 41 42 43 12 12 12 12 12 14 1 1 1 1 14 12 12 12 1 12 1 1 1 1 1 1 1 11 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 2 0 0 0 1 0 1 1 1 1 1 1 1 3 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 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: "70_p_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 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 16 16 20 24 24 24 26 26 26 28 28 29 29 31 33 34 34 34 35 35 35 37 2 6 7 3 8 4 11 5 9 6 10 24 12 13 14 15 23 16 17 20 16 18 22 19 21 40 25 42 43 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.3793 1.3403 1.089 1.411 1.0883 1.4171 1.3539 1.3754 1.0887 1.3441 1.0912 1.6017 1.4567 1.4568 1.5284 1.1066 1.1015 1.5285 1.1058 1.1017 1.5292 1.1014 1.0981 1.0981 1.1017 2.5198 1.2342 1.226 1.2266 1.0893 1.4687 1.4627 1.2089 1.3367 1.2117 1.3381 1.4154 1.4122 1.0955 1.1001 1.0999 1.0964 1.0997 1.1009 2.485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 14 14 15 11 11 11 16 16 17 12 12 12 16 16 18 13 13 13 14 14 19 13 6 6 6 25 25 42 27 27 28 26 26 30 26 26 32 28 29 31 31 31 36 36 37 33 33 33 39 39 40 34 20 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 24 24 24 24 24 24 26 26 26 28 28 28 29 29 29 31 33 34 34 34 34 34 34 35 35 35 35 35 35 37 40 42 6 7 7 3 8 8 4 11 11 5 9 9 6 10 10 5 24 24 12 13 13 14 15 23 15 23 23 16 17 20 17 20 20 16 18 22 18 22 22 14 19 21 19 21 21 40 25 42 43 42 43 43 28 29 29 30 31 31 32 33 33 34 35 36 37 38 37 38 38 39 40 41 40 41 41 42 35 37 122.9296 121.4203 115.6292 119.8392 118.4396 121.6594 116.3593 121.9529 121.6771 119.5969 121.6438 118.7578 123.1254 121.4837 115.3902 118.127 122.4676 119.3936 123.4829 123.8417 112.6293 103.5329 110.8561 111.0978 111.6676 112.3436 107.3926 103.4842 111.0293 111.0632 111.7066 112.1653 107.4423 103.1854 109.8425 112.5121 110.1125 113.4469 107.7003 103.1907 112.5445 109.7891 113.4831 110.1089 107.6815 125.9084 106.2137 107.1367 107.3279 111.8554 110.8493 113.0423 117.6996 115.0436 127.2445 126.6419 109.8632 123.4945 122.2 114.8824 122.9097 116.0964 115.9444 106.2485 110.0844 111.0822 110.0598 110.3325 109.0109 106.2295 111.0501 110.858 110.2365 110.1065 108.3626 125.4158 130.4849 144.3896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 9 9 4 4 10 10 1 1 1 5 5 5 3 3 3 13 13 13 3 3 3 12 12 12 11 11 11 15 15 15 23 23 23 11 11 11 17 17 17 20 20 20 11 16 17 12 12 12 18 18 18 22 22 22 13 6 25 43 27 27 29 29 27 27 28 28 26 30 26 32 28 28 28 29 29 29 31 36 38 33 39 41 34 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 24 24 24 26 26 26 26 26 26 26 26 28 28 29 29 31 31 31 33 33 33 34 34 34 35 35 35 37 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 24 24 24 24 24 24 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 16 16 16 16 16 16 16 16 16 40 42 42 42 28 28 28 28 29 29 29 29 31 31 33 33 34 34 34 35 35 35 37 37 37 40 40 40 42 3 8 3 8 5 24 5 24 4 11 4 11 5 9 5 9 12 13 12 13 6 10 6 10 1 24 1 24 25 42 43 25 42 43 14 15 23 14 15 23 16 17 20 16 17 20 16 18 22 16 18 22 16 18 22 14 19 21 14 19 21 14 19 21 40 40 40 13 19 21 13 19 21 13 19 21 35 37 37 37 30 31 30 31 32 33 32 33 34 34 35 35 36 37 38 39 40 41 42 42 42 20 20 20 24 0.9761 178.1675 -177.2861 -0.0947 0.08 -178.6632 178.4353 -0.3079 -1.7465 177.0793 -178.845 -0.0192 1.5613 -178.8817 -177.2681 2.289 3.7557 -173.5931 -177.4805 5.1706 -0.5857 179.1035 179.8445 -0.4663 -0.2762 178.5068 -179.9829 -1.1999 119.2919 -0.4015 -122.088 -59.436 -179.1293 59.1842 170.8104 -69.3158 50.0151 -11.5751 108.2987 -132.3704 165.6952 -74.3271 45.1576 -11.9093 108.0684 -132.4469 30.184 -87.2036 152.8325 -89.1338 153.4785 33.5146 150.1325 32.7449 -87.219 30.3781 153.0913 -86.9841 -89.136 33.5772 153.5018 150.1642 -87.1226 32.802 14.9355 -100.3234 136.5417 -37.5929 -159.6779 79.5439 79.6046 -42.4804 -163.2586 -159.6152 78.2998 -42.4783 38.7403 101.4871 -14.5208 -140.4881 176.2802 -3.4897 -5.064 175.166 -2.4717 176.5386 178.842 -2.1477 173.0428 -6.7359 -175.8686 3.1339 179.0426 -61.8159 59.0266 -173.3103 -53.4399 67.0823 -6.2573 110.5297 -128.3352 -125.3459 -7.8908 112.6669 -0.5722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00053 0.00111 0.00147 0.00163 0.00210 0.00287 0.00314 0.00356 0.00417 0.00554 0.00730 0.00916 0.01132 0.01369 0.01399 0.01724 0.01885 0.01988 0.02069 0.02160 0.02239 0.02286 0.02658 0.02835 0.03027 0.03444 0.03869 0.04029 0.04094 0.04210 0.04275 0.04622 0.04704 0.04882 0.04999 0.05452 0.05952 0.06106 0.06136 0.06260 0.06591 0.06683 0.06922 0.07132 0.07312 0.07567 0.07616 0.08486 0.09193 0.09263 0.09671 0.09963 0.10138 0.10269 0.11152 0.11499 0.11956 0.12487 0.12976 0.13179 0.13753 0.14564 0.15145 0.16191 0.17241 0.18107 0.18481 0.18902 0.19214 0.20105 0.20578 0.21034 0.21492 0.21951 0.21983 0.22322 0.23349 0.23943 0.24566 0.25202 0.25772 0.26081 0.26531 0.27261 0.28769 0.29817 0.31748 0.31784 0.33358 0.33540 0.33799 0.33900 0.34055 0.34096 0.34329 0.34421 0.34834 0.34913 0.35046 0.35392 0.35435 0.35531 0.35917 0.36607 0.37035 0.37478 0.37677 0.37702 0.38023 0.39411 0.39861 0.40261 0.41840 0.44088 0.49717 0.50446 0.51825 0.52687 0.56158 0.56869 0.88843 0.90060 Angle between quadratic step and forces= 77.64 degrees. 1 2 0.00044213 0.00000017 0.00000012 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 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.60645 2.53288 2.05788 2.66647 2.05658 2.67785 2.55849 2.59907 2.05732 2.53995 2.06201 3.02683 2.75283 2.75294 2.88819 2.09122 2.08146 2.88839 2.08965 2.08195 2.88978 2.08126 2.07515 2.07513 2.08183 4.76168 2.33236 2.31676 2.31788 2.05840 2.77536 2.76408 2.28453 2.52592 2.28976 2.52859 2.67467 2.66859 2.07021 2.07888 2.07857 2.07185 2.07817 2.08036 4.69602 2.14553 2.11918 2.01811 2.09159 2.06716 2.12336 2.03085 2.12848 2.12367 2.08736 2.12309 2.07271 2.14894 2.12029 2.01394 2.06170 2.13746 2.08381 2.15518 2.16145 1.96575 1.80699 1.93480 1.93902 1.94897 1.96077 1.87435 1.80614 1.93783 1.93842 1.94965 1.95765 1.87522 1.80093 1.91711 1.96371 1.92183 1.98002 1.87972 1.80102 1.96427 1.91618 1.98065 1.92176 1.87940 2.19752 1.85378 1.86989 1.87323 1.95224 1.93469 1.97296 2.05425 2.00789 2.22083 2.21032 1.91748 2.15539 2.13279 2.00508 2.14518 2.02627 2.02361 1.85439 1.92134 1.93875 1.92091 1.92567 1.90260 1.85405 1.93819 1.93484 1.92399 1.92172 1.89128 2.18892 2.27739 2.52007 0.01704 3.10961 -3.09423 -0.00165 0.00140 -3.11826 3.11428 -0.00537 -0.03048 3.09062 -3.12143 -0.00034 0.02725 -3.12208 -3.09391 0.03995 0.06555 -3.02977 -3.09762 0.09024 -0.01022 3.12595 3.13888 -0.00814 -0.00482 3.11553 -3.14129 -0.02094 2.08204 -0.00701 -2.13084 -1.03735 -3.12640 1.03296 2.98120 -1.20979 0.87293 -0.20202 1.89017 -2.31030 2.89193 -1.29725 0.78815 -0.20786 1.88615 -2.31163 0.52681 -1.52199 2.66743 -1.55568 2.67871 0.58494 2.62031 0.57151 -1.52226 0.53020 2.67195 -1.51816 -1.55572 0.58603 2.67911 2.62086 -1.52058 0.57250 0.26067 -1.75097 2.38310 -0.65612 -2.78690 1.38830 1.38936 -0.74142 -2.84940 -2.78581 1.36659 -0.74139 0.67615 1.77128 -0.25344 -2.45198 3.07667 -0.06091 -0.08838 3.05722 -0.04314 3.08118 3.12138 -0.03748 3.02017 -0.11756 -3.06949 0.05470 3.12488 -1.07889 1.03021 -3.02484 -0.93270 1.17081 -0.10921 1.92911 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0.00000 0.00206 0.00001 0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00005 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00016 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00015 0.00003 -0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00003 -0.00000 -0.00003 -0.00000 0.00003 -0.00001 0.00002 0.00029 -0.00020 -0.00033 -0.00001 0.00004 -0.00004 0.00001 -0.00004 -0.00016 -0.00001 -0.00013 0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00000 -0.00002 -0.00000 0.00035 -0.00002 0.00034 -0.00002 -0.00003 0.00002 -0.00005 -0.00000 0.00006 0.00017 0.00001 0.00013 -0.00016 -0.00014 -0.00011 -0.00027 -0.00026 -0.00023 -0.00002 0.00001 -0.00002 0.00031 0.00033 0.00031 0.00005 0.00001 0.00007 -0.00028 -0.00032 -0.00025 -0.00020 -0.00025 -0.00024 -0.00022 -0.00027 -0.00025 -0.00023 -0.00027 -0.00026 0.00014 0.00014 0.00014 0.00015 0.00015 0.00015 0.00013 0.00014 0.00014 -0.00018 -0.00014 -0.00013 0.00004 0.00002 0.00003 0.00008 0.00006 0.00007 0.00007 0.00005 0.00005 -0.00023 0.00115 0.00115 0.00113 -0.00011 -0.00010 -0.00014 -0.00013 0.00030 0.00030 0.00033 0.00033 -0.00007 -0.00006 -0.00010 -0.00010 -0.00041 -0.00041 -0.00040 0.00018 0.00019 0.00019 0.00109 0.00107 0.00111 -0.00003 -0.00004 -0.00002 -0.00200 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00206 0.00001 0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00005 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00016 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00015 0.00003 -0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00003 -0.00000 -0.00003 -0.00000 0.00003 -0.00001 0.00002 0.00029 -0.00020 -0.00033 -0.00001 0.00004 -0.00004 0.00001 -0.00004 -0.00016 -0.00001 -0.00013 0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00000 -0.00002 -0.00000 0.00035 -0.00002 0.00035 -0.00002 -0.00003 0.00002 -0.00005 -0.00000 0.00006 0.00017 0.00001 0.00013 -0.00016 -0.00014 -0.00011 -0.00027 -0.00026 -0.00023 -0.00002 0.00001 -0.00002 0.00031 0.00033 0.00031 0.00005 0.00001 0.00007 -0.00028 -0.00032 -0.00025 -0.00020 -0.00025 -0.00024 -0.00022 -0.00027 -0.00025 -0.00023 -0.00027 -0.00026 0.00014 0.00014 0.00014 0.00015 0.00015 0.00015 0.00013 0.00014 0.00014 -0.00018 -0.00014 -0.00013 0.00004 0.00002 0.00003 0.00008 0.00006 0.00007 0.00007 0.00005 0.00005 -0.00023 0.00115 0.00115 0.00113 -0.00011 -0.00010 -0.00014 -0.00013 0.00030 0.00030 0.00033 0.00033 -0.00007 -0.00006 -0.00010 -0.00010 -0.00041 -0.00041 -0.00040 0.00018 0.00019 0.00019 0.00109 0.00107 0.00111 -0.00003 -0.00004 -0.00002 -0.00200 2.60646 2.53288 2.05788 2.66648 2.05658 2.67785 2.55848 2.59908 2.05733 2.53995 2.06201 3.02680 2.75284 2.75292 2.88822 2.09121 2.08147 2.88839 2.08965 2.08195 2.88978 2.08126 2.07515 2.07513 2.08183 4.76374 2.33237 2.31677 2.31789 2.05840 2.77539 2.76407 2.28452 2.52593 2.28977 2.52859 2.67472 2.66861 2.07021 2.07888 2.07856 2.07185 2.07816 2.08036 4.69618 2.14552 2.11920 2.01810 2.09160 2.06716 2.12335 2.03085 2.12847 2.12368 2.08735 2.12311 2.07270 2.14896 2.12027 2.01395 2.06170 2.13745 2.08384 2.15516 2.16146 1.96577 1.80701 1.93481 1.93900 1.94898 1.96077 1.87435 1.80611 1.93784 1.93843 1.94962 1.95764 1.87526 1.80094 1.91713 1.96369 1.92185 1.98000 1.87971 1.80102 1.96428 1.91617 1.98065 1.92176 1.87940 2.19736 1.85381 1.86985 1.87323 1.95223 1.93471 1.97295 2.05424 2.00790 2.22083 2.21032 1.91745 2.15540 2.13279 2.00508 2.14518 2.02626 2.02361 1.85437 1.92130 1.93874 1.92093 1.92568 1.90263 1.85405 1.93815 1.93483 1.92402 1.92171 1.89130 2.18921 2.27719 2.51974 0.01702 3.10965 -3.09427 -0.00165 0.00136 -3.11842 3.11427 -0.00550 -0.03044 3.09066 -3.12144 -0.00034 0.02722 -3.12208 -3.09394 0.03995 0.06590 -3.02979 -3.09727 0.09023 -0.01025 3.12597 3.13883 -0.00814 -0.00476 3.11570 -3.14128 -0.02082 2.08188 -0.00714 -2.13094 -1.03763 -3.12665 1.03273 2.98118 -1.20978 0.87291 -0.20172 1.89050 -2.30999 2.89197 -1.29724 0.78822 -0.20814 1.88583 -2.31189 0.52661 -1.52224 2.66720 -1.55590 2.67843 0.58469 2.62008 0.57123 -1.52251 0.53033 2.67209 -1.51802 -1.55557 0.58618 2.67926 2.62099 -1.52044 0.57264 0.26050 -1.75112 2.38297 -0.65608 -2.78688 1.38833 1.38944 -0.74136 -2.84933 -2.78574 1.36664 -0.74134 0.67591 1.77244 -0.25229 -2.45085 3.07656 -0.06100 -0.08852 3.05710 -0.04284 3.08148 3.12171 -0.03715 3.02010 -0.11762 -3.06958 0.05460 3.12447 -1.07930 1.02980 -3.02466 -0.93251 1.17100 -0.10812 1.93017 -2.23876 -2.18773 -0.13776 1.96639 -0.01198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001782 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.315872e-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 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 16 16 20 24 24 24 26 26 26 28 28 29 29 31 33 34 34 34 35 35 35 37 2 6 7 3 8 4 11 5 9 6 10 24 12 13 14 15 23 16 17 20 16 18 22 19 21 40 25 42 43 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.3793 1.3403 1.089 1.411 1.0883 1.4171 1.3539 1.3754 1.0887 1.3441 1.0912 1.6017 1.4567 1.4568 1.5284 1.1066 1.1015 1.5285 1.1058 1.1017 1.5292 1.1014 1.0981 1.0981 1.1017 2.5198 1.2342 1.226 1.2266 1.0893 1.4687 1.4627 1.2089 1.3367 1.2117 1.3381 1.4154 1.4122 1.0955 1.1001 1.0999 1.0964 1.0997 1.1009 2.485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 14 14 15 11 11 11 16 16 17 12 12 12 16 16 18 13 13 13 14 14 19 13 6 6 6 25 25 42 27 27 28 26 26 30 26 26 32 28 29 31 31 31 36 36 37 33 33 33 39 39 40 34 20 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 24 24 24 24 24 24 26 26 26 28 28 28 29 29 29 31 33 34 34 34 34 34 34 35 35 35 35 35 35 37 40 42 6 7 7 3 8 8 4 11 11 5 9 9 6 10 10 5 24 24 12 13 13 14 15 23 15 23 23 16 17 20 17 20 20 16 18 22 18 22 22 14 19 21 19 21 21 40 25 42 43 42 43 43 28 29 29 30 31 31 32 33 33 34 35 36 37 38 37 38 38 39 40 41 40 41 41 42 35 37 122.9296 121.4203 115.6292 119.8392 118.4396 121.6594 116.3593 121.9529 121.6771 119.5969 121.6438 118.7578 123.1254 121.4837 115.3902 118.127 122.4676 119.3936 123.4829 123.8417 112.6293 103.5329 110.8561 111.0978 111.6676 112.3436 107.3926 103.4842 111.0293 111.0632 111.7066 112.1653 107.4423 103.1854 109.8425 112.5121 110.1125 113.4469 107.7003 103.1907 112.5445 109.7891 113.4831 110.1089 107.6815 125.9084 106.2137 107.1367 107.3279 111.8554 110.8493 113.0423 117.6996 115.0436 127.2445 126.6419 109.8632 123.4945 122.2 114.8824 122.9097 116.0964 115.9444 106.2485 110.0844 111.0822 110.0598 110.3325 109.0109 106.2295 111.0501 110.858 110.2365 110.1065 108.3626 125.4158 130.4849 144.3896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 9 9 4 4 10 10 1 1 1 5 5 5 3 3 3 13 13 13 3 3 3 12 12 12 11 11 11 15 15 15 23 23 23 11 11 11 17 17 17 20 20 20 11 16 17 12 12 12 18 18 18 22 22 22 13 6 25 43 27 27 29 29 27 27 28 28 26 30 26 32 28 28 28 29 29 29 31 36 38 33 39 41 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 24 24 24 26 26 26 26 26 26 26 26 28 28 29 29 31 31 31 33 33 33 34 34 34 35 35 35 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 24 24 24 24 24 24 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 16 16 16 16 16 16 16 16 16 40 42 42 42 28 28 28 28 29 29 29 29 31 31 33 33 34 34 34 35 35 35 37 37 37 40 40 40 3 8 3 8 5 24 5 24 4 11 4 11 5 9 5 9 12 13 12 13 6 10 6 10 1 24 1 24 25 42 43 25 42 43 14 15 23 14 15 23 16 17 20 16 17 20 16 18 22 16 18 22 16 18 22 14 19 21 14 19 21 14 19 21 40 40 40 13 19 21 13 19 21 13 19 21 35 37 37 37 30 31 30 31 32 33 32 33 34 34 35 35 36 37 38 39 40 41 42 42 42 20 20 20 0.9761 178.1675 -177.2861 -0.0947 0.08 -178.6632 178.4353 -0.3079 -1.7465 177.0793 -178.845 -0.0192 1.5613 -178.8817 -177.2681 2.289 3.7557 -173.5931 -177.4805 5.1706 -0.5857 179.1035 179.8445 -0.4663 -0.2762 178.5068 -179.9829 -1.1999 119.2919 -0.4015 -122.088 -59.436 -179.1293 59.1842 170.8104 -69.3158 50.0151 -11.5751 108.2987 -132.3704 165.6952 -74.3271 45.1576 -11.9093 108.0684 -132.4469 30.184 -87.2036 152.8325 -89.1338 153.4785 33.5146 150.1325 32.7449 -87.219 30.3781 153.0913 -86.9841 -89.136 33.5772 153.5018 150.1642 -87.1226 32.802 14.9355 -100.3234 136.5417 -37.5929 -159.6779 79.5439 79.6046 -42.4804 -163.2586 -159.6152 78.2998 -42.4783 38.7403 101.4871 -14.5208 -140.4881 176.2802 -3.4897 -5.064 175.166 -2.4717 176.5386 178.842 -2.1477 173.0428 -6.7359 -175.8686 3.1339 179.0426 -61.8159 59.0266 -173.3103 -53.4399 67.0823 -6.2573 110.5297 -128.3352 -125.3459 -7.8908 112.6669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 425 A 404 A 404 679 425 79 78 1777.9688174678 43 43 43 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 -0.0382734637 0.000000 1.379276 0.000000 2.414572 1.411033 0.000000 2.727733 2.403046 1.417057 0.000000 2.302534 2.723908 2.413476 1.375369 0.000000 1.340344 2.389323 2.811796 2.391365 1.344083 0.000000 1.088983 2.157386 3.413433 3.815282 3.267102 2.060364 0.000000 2.125203 1.088293 2.188011 3.411992 3.810110 3.351160 2.465411 0.000000 3.814763 3.411374 2.193637 1.088689 2.125477 3.355997 4.901211 4.350788 0.000000 3.266769 3.813770 3.416668 2.156352 1.091169 2.062747 4.119292 4.898711 2.469143 0.000000 3.662501 2.417869 1.353896 2.419930 3.659441 4.165084 4.567156 2.707906 2.708903 4.568598 0.000000 4.284130 2.905438 2.476139 3.778618 4.889517 5.117354 4.956647 2.605157 4.163176 5.879311 1.456734 0.000000 4.890943 3.775710 2.480341 2.911370 4.283221 5.117647 5.874547 4.159617 2.613530 4.960728 1.456795 2.424336 0.000000 5.730939 4.364227 3.654617 4.728747 5.997369 6.436980 6.460229 4.128157 4.795732 6.884708 2.345200 1.528366 2.396124 0.000000 4.318163 3.004818 2.875303 4.202863 5.185545 5.257951 4.857586 2.510830 4.688910 6.201099 2.120037 1.106627 3.092690 2.193052 0.000000 5.975891 4.710413 3.647378 4.358727 5.710502 6.412505 6.852534 4.777546 4.130306 6.443623 2.344546 2.395955 1.528471 1.529203 2.907392 0.000000 5.263101 4.243775 2.915870 3.070799 4.408489 5.354274 6.279946 4.713962 2.571244 4.967322 2.121597 3.092252 1.105795 2.907530 3.960702 2.192998 0.000000 6.093287 4.762941 4.042822 5.032400 6.292542 6.761867 6.828119 4.559634 5.044330 7.145597 2.822655 2.166013 2.796684 1.101355 3.062237 2.170188 2.890187 0.000000 6.943303 5.702309 4.561423 5.105149 6.478545 7.291891 7.853678 5.806049 4.691137 7.115325 3.292137 3.376493 2.197519 2.209657 3.957130 1.098110 2.431105 2.459449 0.000000 5.001975 4.070444 2.736076 2.764192 4.054317 5.020930 6.020960 4.609290 2.266114 4.583325 2.118888 3.248794 1.101720 3.339371 3.666189 2.195598 1.779583 3.861738 2.749476 0.000000 6.199480 4.972734 4.006259 4.714006 5.999544 6.652501 7.030736 4.996029 4.528939 6.725922 2.819498 2.796063 2.165647 2.170367 2.889025 1.101655 3.061754 3.068824 1.776048 2.388831 0.000000 6.469071 5.091984 4.555849 5.704774 6.937893 7.283360 7.096713 4.672977 5.813471 7.855890 3.291528 2.197037 3.376257 1.098123 2.429909 2.209227 3.957212 1.776029 2.719497 4.203766 2.458938 0.000000 4.128117 2.806769 2.756915 4.104177 5.058655 5.095648 4.665598 2.300496 4.630875 6.088950 2.119064 1.101461 3.248488 2.197514 1.779478 3.340151 3.665980 2.392170 4.205663 4.140890 3.861703 2.751720 0.000000 2.582060 3.872575 4.412774 3.846160 2.546639 1.601730 2.696669 4.706581 4.670400 2.630324 5.765491 6.691345 6.673820 8.034668 6.768835 7.994553 6.864489 8.346516 8.861153 6.489734 8.196803 8.865127 6.612044 0.000000 3.331922 4.509902 4.877447 4.152087 2.855856 2.278784 3.517275 5.375972 4.837125 2.668962 6.185956 7.198681 6.948620 8.494237 7.180686 8.269258 7.219464 8.912857 9.125524 6.572711 8.343394 9.306055 7.286925 1.234232 0.000000 3.854163 4.618247 4.985627 4.635591 3.878338 3.443411 3.992059 5.242125 5.294881 4.052876 6.034997 6.847799 6.766916 8.111782 6.472663 7.795330 7.388514 8.809655 8.736024 6.236461 7.534930 8.715590 7.185905 3.352336 2.546770 0.000000 4.691383 5.550922 5.828791 5.272929 4.378102 4.045292 4.825536 6.247170 5.819939 4.284978 6.908508 7.819280 7.532760 9.043527 7.495785 8.630756 8.083433 9.715532 9.520545 6.918334 8.377496 9.687317 8.168466 3.610924 2.532857 1.089257 0.000000 3.523185 4.434425 5.196090 5.141963 4.351771 3.482137 3.258855 4.845489 5.998765 4.735284 6.285740 6.866936 7.269961 8.266759 6.418639 8.219015 7.908263 8.936459 9.234758 6.934863 8.003863 8.799568 7.018306 3.254678 2.846455 1.468660 2.197882 0.000000 3.824017 4.181473 4.194124 3.843044 3.470470 3.475822 4.287866 4.848541 4.341994 3.734979 5.053781 5.942980 5.594593 7.058555 5.584832 6.570924 6.284208 7.811534 7.470438 4.958533 6.244633 7.664442 6.463761 3.958120 3.290348 1.462688 2.162129 2.626149 0.000000 2.999503 3.746933 4.718239 4.986877 4.404222 3.422013 2.573236 3.935631 5.941360 5.034522 5.721559 6.088199 6.855266 7.537773 5.573148 7.678060 7.541799 8.207724 8.737509 6.678249 7.482540 7.995921 6.153322 3.570220 3.544123 2.395356 3.318005 1.208923 3.082968 0.000000 4.497267 5.574683 6.392293 6.232905 5.264663 4.313672 4.058444 5.979138 7.076784 5.476445 7.543871 8.135126 8.533458 9.558942 7.706688 9.529918 9.115096 10.191751 10.537596 8.186733 9.334474 10.100758 8.213789 3.588903 3.090158 2.297313 2.447642 1.336659 3.706563 2.243137 0.000000 4.702694 4.962806 4.658187 4.043237 3.768861 4.140082 5.306967 5.720839 4.244686 3.769377 5.399550 6.441330 5.635196 7.375208 6.177944 6.647048 6.259307 8.115159 7.426551 4.813917 6.294776 8.024355 7.077167 4.597693 3.789002 2.344464 2.570115 3.714642 1.211691 4.283708 4.634059 0.000000 3.336384 3.335109 3.424750 3.523176 3.518580 3.449370 3.822421 3.815874 4.138777 4.125860 4.120383 4.804764 4.816997 5.957937 4.329942 5.620822 5.638982 6.772624 6.599726 4.341500 5.257475 6.480118 5.348371 4.337352 4.019555 2.361544 3.320070 2.915235 1.338072 2.815656 4.210155 2.240631 0.000000 4.858019 5.973108 7.012340 7.028020 6.065171 4.914652 4.128120 6.200401 7.968925 6.380993 8.161198 8.581156 9.296936 10.068813 8.135620 10.237815 9.861896 10.650200 11.279298 9.088781 10.094155 10.558039 8.497683 4.123308 3.982574 3.612797 3.855053 2.335453 4.937910 2.642886 1.415373 5.954142 5.199551 0.000000 4.123056 3.669290 3.295449 3.494399 3.975314 4.282077 4.794721 4.082344 3.825266 4.588369 3.546070 4.228486 3.922408 5.106599 3.765115 4.542593 4.858229 6.003209 5.465469 3.340187 4.038174 5.587528 5.013651 5.417563 5.148583 3.653228 4.487175 4.326206 2.331952 4.143469 5.614881 2.627133 1.412158 6.601379 0.000000 5.827559 7.000227 8.006839 7.921509 6.869300 5.748857 5.107384 7.265336 8.827555 7.059065 9.188438 9.653587 10.292512 11.138964 9.223651 11.274875 10.826847 11.708097 12.304825 10.044744 11.130143 11.644249 9.563975 4.737144 4.496510 4.309830 4.302364 3.226038 5.721965 3.707932 2.017702 6.637410 6.137580 1.095509 7.546107 0.000000 4.262841 5.454842 6.573832 6.621353 5.630683 4.375379 3.427412 5.680568 7.610535 5.999025 7.765232 8.172513 8.964950 9.684752 7.830487 9.949487 9.446638 10.171955 10.981097 8.859171 9.919203 10.219081 7.971982 3.554164 3.732204 3.943009 4.283410 2.647007 5.166863 2.698210 2.069514 6.210231 5.317668 1.100098 6.693964 1.799195 0.000000 5.157093 6.102081 7.211267 7.416966 6.608519 5.456207 4.366126 6.152118 8.384069 7.052167 8.249113 8.501082 9.432008 9.982198 7.938599 10.232144 10.084118 10.619210 11.302794 9.266279 10.018751 10.364179 8.418867 4.922873 4.834576 4.023133 4.431451 2.642234 5.208421 2.593527 2.081614 6.298548 5.258341 1.099929 6.606129 1.802046 1.791197 0.000000 4.045805 3.293646 3.008871 3.641314 4.321385 4.517888 4.671993 3.452217 4.060204 5.113357 2.990150 3.355086 3.548677 4.262114 2.746262 3.923144 4.577252 5.216225 4.931352 3.244713 3.403071 4.641672 4.159237 5.808114 5.745653 4.376361 5.319085 4.752804 3.221831 4.288470 6.083251 3.689746 2.015355 6.890918 1.096374 7.904795 6.894892 6.779183 0.000000 4.197037 3.719684 2.971739 2.843535 3.479087 4.118864 5.048081 4.333508 2.926000 3.974913 3.206422 4.198105 3.289277 4.932185 4.011732 4.143191 4.108265 5.723876 4.960038 2.519774 3.784291 5.572272 5.022438 5.321713 5.058828 4.000521 4.697953 4.856891 2.598901 4.794521 6.104251 2.522942 2.078266 7.155326 1.099722 8.066720 7.162982 7.300203 1.801534 0.000000 5.161064 4.749519 4.371810 4.506864 4.949223 5.270769 5.760667 5.089006 4.705647 5.442153 4.488671 5.068635 4.668864 5.779215 4.505548 5.090215 5.635368 6.743020 5.929424 3.976132 4.393114 6.134013 5.925945 6.274026 5.848568 4.017880 4.733690 4.800784 2.692934 4.729771 6.015864 2.738714 2.076818 7.069844 1.100878 7.959347 7.312568 7.008763 1.801056 1.784407 0.000000 2.682815 4.061719 4.933654 4.676941 3.516501 2.285993 2.284888 4.665824 5.615823 3.799155 6.259007 6.966294 7.341624 8.405790 6.934859 8.549608 7.608199 8.735635 9.482990 7.255763 8.721033 9.147190 6.764214 1.225975 2.037872 3.605063 3.959022 2.984281 4.456428 3.117552 3.110377 5.305049 4.676966 3.248699 5.886981 3.889076 2.485026 4.024530 6.150325 5.992698 6.729000 0.000000 3.357721 4.547445 4.925374 4.183312 2.870062 2.289169 3.552369 5.427631 4.864506 2.664590 6.256109 7.259835 7.060477 8.520387 7.498447 8.464710 7.061651 8.694298 9.242903 6.918198 8.792778 9.427001 7.111649 1.226567 2.026180 4.455423 4.558452 4.459812 4.969685 4.782490 4.662470 5.429907 5.392885 5.105712 6.344734 5.579837 4.446749 5.975841 6.734054 6.085700 7.229946 2.045640 0.000000 C14H22BN2O4(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 0 0 0 0 0 0 270.9718 AuxInfo=1/0/N:14,16,2,4,12,13,1,5,3,24,11,6;34,35,26,28,29,30,32,31,33/E:(1,2)(3,4)(5,6)(7,8);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:43nC3C3C3C3C3NHHHHNCCCHCHHHHHHHB4HC3HC3C3O1OO1OCCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;s11;s11;s12;s12;s13s14;s13;s14;s16;s13;s16;s14;s12;s6;s24;;s26;s26;s26;s28;s28;s29;s29;s31;s33;s34;s34;s34;s35;s35;s35;s24;s24;/rC:.4453,-1.7604,.0365;-.8313,-1.5116,-.4225;-1.7443,-.806,.3897;-1.2802,-.4246,1.6731;.0103,-.7214,2.0447;.872,-1.3763,1.2477;1.1841,-2.264,-.5853;-1.091,-1.8298,-1.4303;-1.9187,.107,2.3766;.4041,-.4296,3.0196;-2.9881,-.4877,-.0402;-3.5241,-.9044,-1.329;-3.9145,.3522,.7072;-4.9994,-.5138,-1.2459;-3.0091,-.3819,-2.1574;-4.9858,.7062,-.324;-4.3407,-.1956,1.5681;-5.577,-1.3304,-.785;-5.96,.9175,.1366;-3.4071,1.2464,1.1031;-4.6802,1.6027,-.8866;-5.4368,-.311,-2.2326;-3.3855,-1.9859,-1.4851;2.3667,-1.6436,1.7575;2.8592,-.5336,1.9781;2.7667,1.3105,.2239;3.4952,1.6878,.9405;3.2125,.2828,-.7258;1.4406,1.9217,.3091;2.5293,-.2901,-1.5423;4.5185,.0495,-.5628;1.165,2.7522,1.1473;.5696,1.5086,-.6189;5.0561,-1.0279,-1.3068;-.6885,2.1499,-.6144;6.1246,-1.0625,-1.0676;4.5723,-1.9703,-1.0103;4.9109,-.8747,-2.3863;-1.3079,1.6145,-1.3436;-1.1507,2.1058,.3825;-.5906,3.2072,-.9049;2.9551,-2.2334,.858;2.2884,-2.2996,2.7909; 0.5860352 0.1770588 0.1677888 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= 421 421 421 421 421 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -980.949134568441 -980.949134568 1 0.7599 9.711208647425e+02 -5.837966650277e+03 2.107966106962e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145356016 LenY= 3145174950 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. 0.7599 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13060 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= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.11D-14 1.00D-09 XBig12= 2.05D+02 5.42D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.11D-14 1.00D-09 XBig12= 2.39D+01 5.60D-01. 129 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 6.45D-01 2.48D-01. 129 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 1.28D-02 2.15D-02. 129 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 1.48D-04 2.26D-03. 129 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 1.67D-06 1.91D-04. 121 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 1.30D-08 8.30D-06. 62 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 9.29D-11 7.26D-07. 10 vectors produced by pass 8 Test12= 5.11D-14 1.00D-09 XBig12= 7.58D-13 5.34D-08. 3 vectors produced by pass 9 Test12= 5.11D-14 1.00D-09 XBig12= 8.19D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 6.44D-15 Solved reduced A of dimension 970 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.359 -25.420 157.134 17.687 8.904 169.005 232.451 -20.341 178.137 17.912 23.270 206.311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 C C C C C N H H H H N C C C H C H H H H H H H B H C H C C O O O O C C H H H H H H H H 13 13 13 13 13 14 1 1 1 1 14 13 13 13 1 13 1 1 1 1 1 1 1 11 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 1 -0.00009 -0.00001 -0.00006 0.00006 -0.00008 -0.00164 0.00003 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00938 0.00797 0.15971 -0.01190 -0.05168 -0.05426 0.03901 -0.00075 0.05032 -0.00378 -0.00172 -0.00168 0.00002 0.00118 0.00080 0.00006 0.00063 0.00109 -0.00029 0.00176 -0.09869 -0.01114 -0.06817 0.07053 -0.09486 -0.53054 0.13856 0.00981 -0.03187 -0.04448 -0.01387 0.01035 0.01239 0.00096 -0.01823 -0.00089 -0.02454 -0.00028 -0.00019 -0.00832 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Gaussian 16 1-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 123 C1[X(C14H22BN2O4)] 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 0 0 0 0 0 0 270.9718 AuxInfo=1/0/N:14,16,2,4,12,13,1,5,3,24,11,6;34,35,26,28,29,30,32,31,33/E:(1,2)(3,4)(5,6)(7,8);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:43nC3C3C3C3C3NHHHHNCCCHCHHHHHHHB4HC3HC3C3O1OO1OCCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;s11;s11;s12;s12;s13s14;s13;s14;s16;s13;s16;s14;s12;s6;s24;;s26;s26;s26;s28;s28;s29;s29;s31;s33;s34;s34;s34;s35;s35;s35;s24;s24;/rC:.4776,1.7445,.1773;-.8026,1.4581,.6032;-1.7237,.8684,-.2884;-1.2632,.6402,-1.6089;.0315,.9634,-1.9422;.9006,1.5053,-1.0718;1.222,2.1591,.8554;-1.0593,1.6545,1.6424;-1.9076,.2063,-2.3716;.4225,.7874,-2.9456;-2.9719,.5161,.1001;-3.504,.7797,1.4304;-3.9082,-.2146,-.7434;-4.984,.421,1.3011;-2.9965,.1536,2.1888;-4.985,-.6777,.2375;-4.3264,.4393,-1.531;-5.5506,1.295,.9433;-5.9614,-.8188,-.2449;-3.4119,-1.0604,-1.2455;-4.6915,-1.6399,.6866;-5.425,.1052,2.2559;-3.3517,1.8323,1.7169;2.3991,1.8134,-1.546;2.8777,.7323,-1.9004;2.7597,-1.3102,-.3838;3.4841,-1.6068,-1.1413;3.2175,-.4116,.6839;1.426,-1.8895,-.542;2.5408,.0663,1.5643;4.5266,-.177,.5498;1.1407,-2.6081,-1.475;.5594,-1.5813,.4298;5.0772,.7948,1.4191;-.7069,-2.201,.3478;6.1463,.8446,1.1854;4.6058,1.7725,1.2398;4.9289,.5132,2.472;-1.3202,-1.7505,1.1371;-1.1674,-2.03,-.6361;-.6228,-3.287,.5074;2.9941,2.2817,-.5818;2.3304,2.5913,-2.4918; chk=70_p_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 38 39 40 41 42 43 12 12 12 12 12 14 1 1 1 1 14 12 12 12 1 12 1 1 1 1 1 1 1 11 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 2 0 0 0 1 0 1 1 1 1 1 1 1 3 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 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: "70_p_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1086 A 959 A 959 1445 1086 79 78 1777.9688174678 43 43 43 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 -0.0382734637 0.000000 1.379276 0.000000 2.414572 1.411033 0.000000 2.727733 2.403046 1.417057 0.000000 2.302534 2.723908 2.413476 1.375369 0.000000 1.340344 2.389323 2.811796 2.391365 1.344083 0.000000 1.088983 2.157386 3.413433 3.815282 3.267102 2.060364 0.000000 2.125203 1.088293 2.188011 3.411992 3.810110 3.351160 2.465411 0.000000 3.814763 3.411374 2.193637 1.088689 2.125477 3.355997 4.901211 4.350788 0.000000 3.266769 3.813770 3.416668 2.156352 1.091169 2.062747 4.119292 4.898711 2.469143 0.000000 3.662501 2.417869 1.353896 2.419930 3.659441 4.165084 4.567156 2.707906 2.708903 4.568598 0.000000 4.284130 2.905438 2.476139 3.778618 4.889517 5.117354 4.956647 2.605157 4.163176 5.879311 1.456734 0.000000 4.890943 3.775710 2.480341 2.911370 4.283221 5.117647 5.874547 4.159617 2.613530 4.960728 1.456795 2.424336 0.000000 5.730939 4.364227 3.654617 4.728747 5.997369 6.436980 6.460229 4.128157 4.795732 6.884708 2.345200 1.528366 2.396124 0.000000 4.318163 3.004818 2.875303 4.202863 5.185545 5.257951 4.857586 2.510830 4.688910 6.201099 2.120037 1.106627 3.092690 2.193052 0.000000 5.975891 4.710413 3.647378 4.358727 5.710502 6.412505 6.852534 4.777546 4.130306 6.443623 2.344546 2.395955 1.528471 1.529203 2.907392 0.000000 5.263101 4.243775 2.915870 3.070799 4.408489 5.354274 6.279946 4.713962 2.571244 4.967322 2.121597 3.092252 1.105795 2.907530 3.960702 2.192998 0.000000 6.093287 4.762941 4.042822 5.032400 6.292542 6.761867 6.828119 4.559634 5.044330 7.145597 2.822655 2.166013 2.796684 1.101355 3.062237 2.170188 2.890187 0.000000 6.943303 5.702309 4.561423 5.105149 6.478545 7.291891 7.853678 5.806049 4.691137 7.115325 3.292137 3.376493 2.197519 2.209657 3.957130 1.098110 2.431105 2.459449 0.000000 5.001975 4.070444 2.736076 2.764192 4.054317 5.020930 6.020960 4.609290 2.266114 4.583325 2.118888 3.248794 1.101720 3.339371 3.666189 2.195598 1.779583 3.861738 2.749476 0.000000 6.199480 4.972734 4.006259 4.714006 5.999544 6.652501 7.030736 4.996029 4.528939 6.725922 2.819498 2.796063 2.165647 2.170367 2.889025 1.101655 3.061754 3.068824 1.776048 2.388831 0.000000 6.469071 5.091984 4.555849 5.704774 6.937893 7.283360 7.096713 4.672977 5.813471 7.855890 3.291528 2.197037 3.376257 1.098123 2.429909 2.209227 3.957212 1.776029 2.719497 4.203766 2.458938 0.000000 4.128117 2.806769 2.756915 4.104177 5.058655 5.095648 4.665598 2.300496 4.630875 6.088950 2.119064 1.101461 3.248488 2.197514 1.779478 3.340151 3.665980 2.392170 4.205663 4.140890 3.861703 2.751720 0.000000 2.582060 3.872575 4.412774 3.846160 2.546639 1.601730 2.696669 4.706581 4.670400 2.630324 5.765491 6.691345 6.673820 8.034668 6.768835 7.994553 6.864489 8.346516 8.861153 6.489734 8.196803 8.865127 6.612044 0.000000 3.331922 4.509902 4.877447 4.152087 2.855856 2.278784 3.517275 5.375972 4.837125 2.668962 6.185956 7.198681 6.948620 8.494237 7.180686 8.269258 7.219464 8.912857 9.125524 6.572711 8.343394 9.306055 7.286925 1.234232 0.000000 3.854163 4.618247 4.985627 4.635591 3.878338 3.443411 3.992059 5.242125 5.294881 4.052876 6.034997 6.847799 6.766916 8.111782 6.472663 7.795330 7.388514 8.809655 8.736024 6.236461 7.534930 8.715590 7.185905 3.352336 2.546770 0.000000 4.691383 5.550922 5.828791 5.272929 4.378102 4.045292 4.825536 6.247170 5.819939 4.284978 6.908508 7.819280 7.532760 9.043527 7.495785 8.630756 8.083433 9.715532 9.520545 6.918334 8.377496 9.687317 8.168466 3.610924 2.532857 1.089257 0.000000 3.523185 4.434425 5.196090 5.141963 4.351771 3.482137 3.258855 4.845489 5.998765 4.735284 6.285740 6.866936 7.269961 8.266759 6.418639 8.219015 7.908263 8.936459 9.234758 6.934863 8.003863 8.799568 7.018306 3.254678 2.846455 1.468660 2.197882 0.000000 3.824017 4.181473 4.194124 3.843044 3.470470 3.475822 4.287866 4.848541 4.341994 3.734979 5.053781 5.942980 5.594593 7.058555 5.584832 6.570924 6.284208 7.811534 7.470438 4.958533 6.244633 7.664442 6.463761 3.958120 3.290348 1.462688 2.162129 2.626149 0.000000 2.999503 3.746933 4.718239 4.986877 4.404222 3.422013 2.573236 3.935631 5.941360 5.034522 5.721559 6.088199 6.855266 7.537773 5.573148 7.678060 7.541799 8.207724 8.737509 6.678249 7.482540 7.995921 6.153322 3.570220 3.544123 2.395356 3.318005 1.208923 3.082968 0.000000 4.497267 5.574683 6.392293 6.232905 5.264663 4.313672 4.058444 5.979138 7.076784 5.476445 7.543871 8.135126 8.533458 9.558942 7.706688 9.529918 9.115096 10.191751 10.537596 8.186733 9.334474 10.100758 8.213789 3.588903 3.090158 2.297313 2.447642 1.336659 3.706563 2.243137 0.000000 4.702694 4.962806 4.658187 4.043237 3.768861 4.140082 5.306967 5.720839 4.244686 3.769377 5.399550 6.441330 5.635196 7.375208 6.177944 6.647048 6.259307 8.115159 7.426551 4.813917 6.294776 8.024355 7.077167 4.597693 3.789002 2.344464 2.570115 3.714642 1.211691 4.283708 4.634059 0.000000 3.336384 3.335109 3.424750 3.523176 3.518580 3.449370 3.822421 3.815874 4.138777 4.125860 4.120383 4.804764 4.816997 5.957937 4.329942 5.620822 5.638982 6.772624 6.599726 4.341500 5.257475 6.480118 5.348371 4.337352 4.019555 2.361544 3.320070 2.915235 1.338072 2.815656 4.210155 2.240631 0.000000 4.858019 5.973108 7.012340 7.028020 6.065171 4.914652 4.128120 6.200401 7.968925 6.380993 8.161198 8.581156 9.296936 10.068813 8.135620 10.237815 9.861896 10.650200 11.279298 9.088781 10.094155 10.558039 8.497683 4.123308 3.982574 3.612797 3.855053 2.335453 4.937910 2.642886 1.415373 5.954142 5.199551 0.000000 4.123056 3.669290 3.295449 3.494399 3.975314 4.282077 4.794721 4.082344 3.825266 4.588369 3.546070 4.228486 3.922408 5.106599 3.765115 4.542593 4.858229 6.003209 5.465469 3.340187 4.038174 5.587528 5.013651 5.417563 5.148583 3.653228 4.487175 4.326206 2.331952 4.143469 5.614881 2.627133 1.412158 6.601379 0.000000 5.827559 7.000227 8.006839 7.921509 6.869300 5.748857 5.107384 7.265336 8.827555 7.059065 9.188438 9.653587 10.292512 11.138964 9.223651 11.274875 10.826847 11.708097 12.304825 10.044744 11.130143 11.644249 9.563975 4.737144 4.496510 4.309830 4.302364 3.226038 5.721965 3.707932 2.017702 6.637410 6.137580 1.095509 7.546107 0.000000 4.262841 5.454842 6.573832 6.621353 5.630683 4.375379 3.427412 5.680568 7.610535 5.999025 7.765232 8.172513 8.964950 9.684752 7.830487 9.949487 9.446638 10.171955 10.981097 8.859171 9.919203 10.219081 7.971982 3.554164 3.732204 3.943009 4.283410 2.647007 5.166863 2.698210 2.069514 6.210231 5.317668 1.100098 6.693964 1.799195 0.000000 5.157093 6.102081 7.211267 7.416966 6.608519 5.456207 4.366126 6.152118 8.384069 7.052167 8.249113 8.501082 9.432008 9.982198 7.938599 10.232144 10.084118 10.619210 11.302794 9.266279 10.018751 10.364179 8.418867 4.922873 4.834576 4.023133 4.431451 2.642234 5.208421 2.593527 2.081614 6.298548 5.258341 1.099929 6.606129 1.802046 1.791197 0.000000 4.045805 3.293646 3.008871 3.641314 4.321385 4.517888 4.671993 3.452217 4.060204 5.113357 2.990150 3.355086 3.548677 4.262114 2.746262 3.923144 4.577252 5.216225 4.931352 3.244713 3.403071 4.641672 4.159237 5.808114 5.745653 4.376361 5.319085 4.752804 3.221831 4.288470 6.083251 3.689746 2.015355 6.890918 1.096374 7.904795 6.894892 6.779183 0.000000 4.197037 3.719684 2.971739 2.843535 3.479087 4.118864 5.048081 4.333508 2.926000 3.974913 3.206422 4.198105 3.289277 4.932185 4.011732 4.143191 4.108265 5.723876 4.960038 2.519774 3.784291 5.572272 5.022438 5.321713 5.058828 4.000521 4.697953 4.856891 2.598901 4.794521 6.104251 2.522942 2.078266 7.155326 1.099722 8.066720 7.162982 7.300203 1.801534 0.000000 5.161064 4.749519 4.371810 4.506864 4.949223 5.270769 5.760667 5.089006 4.705647 5.442153 4.488671 5.068635 4.668864 5.779215 4.505548 5.090215 5.635368 6.743020 5.929424 3.976132 4.393114 6.134013 5.925945 6.274026 5.848568 4.017880 4.733690 4.800784 2.692934 4.729771 6.015864 2.738714 2.076818 7.069844 1.100878 7.959347 7.312568 7.008763 1.801056 1.784407 0.000000 2.682815 4.061719 4.933654 4.676941 3.516501 2.285993 2.284888 4.665824 5.615823 3.799155 6.259007 6.966294 7.341624 8.405790 6.934859 8.549608 7.608199 8.735635 9.482990 7.255763 8.721033 9.147190 6.764214 1.225975 2.037872 3.605063 3.959022 2.984281 4.456428 3.117552 3.110377 5.305049 4.676966 3.248699 5.886981 3.889076 2.485026 4.024530 6.150325 5.992698 6.729000 0.000000 3.357721 4.547445 4.925374 4.183312 2.870062 2.289169 3.552369 5.427631 4.864506 2.664590 6.256109 7.259835 7.060477 8.520387 7.498447 8.464710 7.061651 8.694298 9.242903 6.918198 8.792778 9.427001 7.111649 1.226567 2.026180 4.455423 4.558452 4.459812 4.969685 4.782490 4.662470 5.429907 5.392885 5.105712 6.344734 5.579837 4.446749 5.975841 6.734054 6.085700 7.229946 2.045640 0.000000 C14H22BN2O4(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 0 0 0 0 0 0 270.9718 AuxInfo=1/0/N:14,16,2,4,12,13,1,5,3,24,11,6;34,35,26,28,29,30,32,31,33/E:(1,2)(3,4)(5,6)(7,8);(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:43nC3C3C3C3C3NHHHHNCCCHCHHHHHHHB4HC3HC3C3O1OO1OCCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;s11;s11;s12;s12;s13s14;s13;s14;s16;s13;s16;s14;s12;s6;s24;;s26;s26;s26;s28;s28;s29;s29;s31;s33;s34;s34;s34;s35;s35;s35;s24;s24;/rC:.4453,-1.7604,.0365;-.8313,-1.5116,-.4225;-1.7443,-.806,.3897;-1.2802,-.4246,1.6731;.0103,-.7214,2.0447;.872,-1.3763,1.2477;1.1841,-2.264,-.5853;-1.091,-1.8298,-1.4303;-1.9187,.107,2.3766;.4041,-.4296,3.0196;-2.9881,-.4877,-.0402;-3.5241,-.9044,-1.329;-3.9145,.3522,.7072;-4.9994,-.5138,-1.2459;-3.0091,-.3819,-2.1574;-4.9858,.7062,-.324;-4.3407,-.1956,1.5681;-5.577,-1.3304,-.785;-5.96,.9175,.1366;-3.4071,1.2464,1.1031;-4.6802,1.6027,-.8866;-5.4368,-.311,-2.2326;-3.3855,-1.9859,-1.4851;2.3667,-1.6436,1.7575;2.8592,-.5336,1.9781;2.7667,1.3105,.2239;3.4952,1.6878,.9405;3.2125,.2828,-.7258;1.4406,1.9217,.3091;2.5293,-.2901,-1.5423;4.5185,.0495,-.5628;1.165,2.7522,1.1473;.5696,1.5086,-.6189;5.0561,-1.0279,-1.3068;-.6885,2.1499,-.6144;6.1246,-1.0625,-1.0676;4.5723,-1.9703,-1.0103;4.9109,-.8747,-2.3863;-1.3079,1.6145,-1.3436;-1.1507,2.1058,.3825;-.5906,3.2072,-.9049;2.9551,-2.2334,.858;2.2884,-2.2996,2.7909; 0.5860352 0.1770588 0.1677888 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= 1062 1061 1062 1062 1062 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -981.526050705969 -981.649316104250 -0.123265398281 -982.030191339363 -0.380875235113 -982.031033908453 -0.000842569091 -982.031097106589 -0.000063198136 -982.031120132550 -0.000023025961 -982.031121251774 -0.000001119224 -982.031121651530 -0.000000399757 -982.031121769588 -0.000000118058 -982.031121836502 -0.000000066914 -982.031121854072 -0.000000017570 -982.031121857866 -0.000000003794 -982.031121858536 -0.000000000670 -982.031121858615 -0.000000000078 -982.031121859 14 0.7596 9.769918368011e+02 -5.845850470211e+03 2.108896967548e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3143345850 LenY= 3142165368 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. 0.7596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 C C C C C N H H H H N C C C H C H H H H H H H B H C H C C O O O O C C H H H H H H H H 13 13 13 13 13 14 1 1 1 1 14 13 13 13 1 13 1 1 1 1 1 1 1 11 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 1 -0.00009 -0.00002 -0.00001 0.00003 -0.00003 -0.00132 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00616 0.00883 0.05490 -0.01176 -0.03631 -0.03770 0.01169 -0.00424 0.01482 -0.00533 -0.00134 -0.00137 0.00001 0.00130 0.00090 0.00005 0.00076 0.00121 -0.00030 0.00197 -0.10116 -0.02539 -0.00675 0.02881 -0.03060 -0.42788 0.14940 0.01009 -0.02699 -0.03837 -0.00366 0.00712 0.01292 0.00154 -0.01998 -0.00072 -0.02634 -0.00019 -0.00012 -0.01502 0.00011 -0.00012 -0.01309 8.83601 39.44873 61.72011 -52.54380 -40.81802 -42.38645 -7.08463 2.56798 -8.98534 3.22881 -1.51034 -1.53685 0.04378 5.80983 4.00473 0.20874 3.41575 5.40160 -1.33322 8.80605 -0.03610 -0.00906 -0.00241 0.01028 -0.01092 -0.15268 0.05331 0.00360 -0.00963 -0.01369 -0.00131 0.00254 0.00461 0.00055 -0.00713 -0.00026 -0.00940 -0.00007 -0.00004 -0.00536 0.00004 -0.00004 -0.00467 3.15291 14.07629 22.02327 -18.74893 -14.56489 -15.12454 -2.52797 0.91632 -3.20619 1.15212 -0.53893 -0.54839 0.01562 2.07309 1.42899 0.07448 1.21883 1.92742 -0.47573 3.14222 -0.03374 -0.00847 -0.00225 0.00961 -0.01021 -0.14273 0.04983 0.00337 -0.00900 -0.01280 -0.00122 0.00238 0.00431 0.00051 -0.00667 -0.00024 -0.00879 -0.00006 -0.00004 -0.00501 0.00004 -0.00004 -0.00437 2.94737 13.15868 20.58761 -17.52673 -13.61543 -14.13860 -2.36318 0.85659 -2.99719 1.07702 -0.50379 -0.51264 0.01460 1.93795 1.33583 0.06963 1.13937 1.80178 -0.44471 2.93738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 0.000637 0.001261 0.001765 0.001645 0.001680 -0.000716 -0.001259 0.000799 0.001268 0.000178 0.001299 0.000708 0.000926 0.000488 0.000764 0.000628 0.000659 0.000370 0.000458 0.001249 0.000691 0.000377 0.000495 -0.010802 -0.009331 -0.384378 0.002223 0.008888 0.026431 -0.191130 -0.039992 -0.222395 -0.014898 0.000321 0.002418 0.001751 -0.000052 0.000644 0.002483 0.004322 0.001798 -0.003608 -0.002955 0.000532 0.000149 -0.000715 -0.000457 -0.000767 0.003033 0.003127 -0.000029 -0.000685 -0.000769 -0.000751 -0.000304 -0.000430 -0.000233 -0.000426 -0.000310 -0.000309 -0.000157 -0.000226 -0.000623 -0.000358 -0.000202 -0.000152 0.023170 0.010229 0.260922 -0.015240 -0.009032 -0.016338 0.066782 0.025002 0.174696 0.013652 0.001199 -0.001768 -0.000354 0.001992 -0.001042 -0.001671 -0.002369 -0.000682 0.005037 0.001213 -0.001168 -0.001410 -0.001050 -0.001188 -0.000913 -0.002317 -0.001868 -0.000770 -0.000583 0.000590 -0.000548 -0.000404 -0.000496 -0.000255 -0.000338 -0.000318 -0.000350 -0.000213 -0.000232 -0.000626 -0.000333 -0.000174 -0.000344 -0.012368 -0.000898 0.123457 0.013017 0.000144 -0.010093 0.124349 0.014990 0.047699 0.001246 -0.001520 -0.000651 -0.001397 -0.001940 0.000399 -0.000812 -0.001952 -0.001115 -0.001429 0.001742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 0.003448 0.002071 0.001014 0.001540 0.002047 0.004754 0.002946 0.001341 0.000684 0.001160 0.000328 0.000408 0.000251 0.000186 0.000370 0.000091 0.000242 0.000188 0.000041 0.000112 -0.000022 0.000120 0.000464 0.011764 0.002548 0.273497 0.040554 -0.011375 -0.026820 0.125715 0.019854 0.188343 0.032945 -0.002404 0.000071 -0.002081 -0.002468 -0.001846 -0.000231 -0.000466 -0.002234 -0.000925 0.000676 -0.000416 0.000321 0.000018 -0.001190 -0.002269 -0.001629 0.000103 0.000649 -0.001063 -0.002726 0.000225 0.000279 -0.000084 0.000147 0.000529 0.000075 -0.000189 0.000071 0.000012 -0.000246 0.000173 0.000183 0.000235 0.000450 0.001596 -0.243713 0.044012 0.006129 0.007215 -0.129897 -0.031340 -0.163086 -0.027399 -0.001416 0.001538 -0.001000 -0.000684 -0.002116 0.001754 0.000389 0.002146 -0.000924 -0.000126 0.000165 0.000329 0.000287 -0.000626 -0.001510 -0.002403 0.000478 0.000520 -0.000315 -0.001781 0.000346 0.000109 -0.000005 0.000042 0.000176 0.000014 -0.000043 0.000026 0.000004 -0.000005 0.000006 0.000041 0.000130 -0.001350 -0.009617 -0.670906 0.004377 0.043394 0.035825 -0.332714 -0.071183 -0.397526 -0.056511 -0.000789 -0.001385 0.000572 0.001134 0.002053 0.000046 0.000502 -0.000753 -0.000415 -0.002949 -0.688 0.6903 -0.2236 -0.1324 0.1836 0.974 0.7135 0.6998 -0.0349 -0.003 -0.0011 0.004 -0.397 -0.145 0.542 -0.142 -0.052 0.193 -0.132 -0.048 0.181 1 C 13 0.3374 -0.5683 0.7505 -0.5148 0.5561 0.6525 0.7881 0.6065 0.105 -0.0015 -0.0014 0.0029 -0.203 -0.186 0.389 -0.073 -0.066 0.139 -0.068 -0.062 0.13 2 C 13 0.2214 -0.6879 0.6912 -0.2589 0.6419 0.7218 0.9402 0.3387 0.036 -0.0013 -8.0E-4 0.0021 -0.178 -0.108 0.286 -0.064 -0.038 0.102 -0.06 -0.036 0.095 3 C 13 0.279 0.1408 0.9499 -0.4652 0.8852 0.0055 0.8401 0.4434 -0.3125 -0.0016 -0.0013 0.0029 -0.219 -0.17 0.389 -0.078 -0.061 0.139 -0.073 -0.057 0.13 4 C 13 0.208 0.5102 0.8345 -0.6123 0.7333 -0.2956 0.7627 0.4495 -0.465 -0.0024 -0.0019 0.0043 -0.322 -0.251 0.573 -0.115 -0.089 0.204 -0.108 -0.084 0.191 5 C 13 0.8256 -0.5643 -0.007 0.1709 0.2381 0.9561 0.5378 0.7905 -0.293 -0.004 -0.0032 0.0072 -0.152 -0.124 0.276 -0.054 -0.044 0.099 -0.051 -0.041 0.092 6 N 14 0.8806 -0.4524 0.141 -0.1585 -9.0E-4 0.9874 0.4465 0.8918 0.0725 -0.0028 -0.0019 0.0046 -1.471 -1.006 2.476 -0.525 -0.359 0.884 -0.491 -0.335 0.826 7 H 1 -0.2752 0.6985 -0.6605 -0.5761 0.4302 0.695 0.7697 0.5718 0.284 -0.001 -0.001 0.002 -0.56 -0.526 1.085 -0.2 -0.188 0.387 -0.187 -0.175 0.362 8 H 1 0.4101 0.0174 0.9119 -0.2561 0.9618 0.0969 0.8753 0.2733 -0.3989 -0.0011 -9.0E-4 0.002 -0.57 -0.479 1.049 -0.203 -0.171 0.374 -0.19 -0.16 0.35 9 H 1 0.5878 0.356 0.7265 -0.5359 0.8441 0.02 -0.6061 -0.401 0.6869 -0.0025 -0.0015 0.004 -1.328 -0.825 2.153 -0.474 -0.295 0.768 -0.443 -0.275 0.718 10 H 1 -0.06 0.817 -0.5734 -0.2167 0.5501 0.8065 0.9744 0.1727 0.144 -0.001 -4.0E-4 0.0014 -0.039 -0.014 0.054 -0.014 -0.005 0.019 -0.013 -0.005 0.018 11 N 14 -0.0829 -0.3878 0.918 -0.3853 0.862 0.3293 0.919 0.3264 0.2209 -5.0E-4 -4.0E-4 9.0E-4 -0.064 -0.06 0.123 -0.023 -0.021 0.044 -0.021 -0.02 0.041 12 C 13 0.1109 -0.3153 0.9425 -0.1479 0.9326 0.3294 0.9828 0.1759 -0.0568 -5.0E-4 -5.0E-4 0.001 -0.068 -0.063 0.131 -0.024 -0.023 0.047 -0.023 -0.021 0.044 13 C 13 -0.0242 -0.5563 0.8307 -0.2955 0.7977 0.5256 0.955 0.2328 0.1837 -3.0E-4 -3.0E-4 6.0E-4 -0.039 -0.037 0.075 -0.014 -0.013 0.027 -0.013 -0.012 0.025 14 C 13 -0.1592 -0.5746 0.8028 -0.4185 0.7757 0.4723 0.8941 0.2608 0.364 -6.0E-4 -5.0E-4 0.0011 -0.304 -0.277 0.58 -0.108 -0.099 0.207 -0.101 -0.092 0.194 15 H 1 -0.011 -0.5635 0.8261 -0.1242 0.8205 0.558 0.9922 0.0965 0.079 -3.0E-4 -3.0E-4 6.0E-4 -0.044 -0.042 0.086 -0.016 -0.015 0.031 -0.015 -0.014 0.029 16 C 13 0.1806 -0.0127 0.9835 -0.2198 0.9741 0.0529 0.9587 0.2258 -0.1731 -4.0E-4 -4.0E-4 8.0E-4 -0.205 -0.195 0.4 -0.073 -0.07 0.143 -0.068 -0.065 0.134 17 H 1 0.0314 -0.4399 0.8975 -0.3234 0.8452 0.4255 0.9457 0.3036 0.1157 -2.0E-4 -2.0E-4 4.0E-4 -0.119 -0.115 0.234 -0.043 -0.041 0.084 -0.04 -0.038 0.078 18 H 1 0.0133 -0.4896 0.8719 -0.0606 0.87 0.4894 0.9981 0.0593 0.0181 -2.0E-4 -2.0E-4 5.0E-4 -0.125 -0.121 0.246 -0.045 -0.043 0.088 -0.042 -0.04 0.082 19 H 1 0.1388 -0.2895 0.9471 -0.0187 0.9554 0.2947 0.9901 0.0586 -0.1272 -7.0E-4 -6.0E-4 0.0013 -0.353 -0.334 0.687 -0.126 -0.119 0.245 -0.118 -0.112 0.229 20 H 1 -0.1345 -0.6596 0.7395 -0.0927 0.7514 0.6533 0.9866 -0.0193 0.1622 -4.0E-4 -4.0E-4 7.0E-4 -0.197 -0.187 0.384 -0.07 -0.067 0.137 -0.066 -0.062 0.128 21 H 1 -0.1275 -0.5786 0.8056 -0.3173 0.7933 0.5196 0.9397 0.1893 0.2848 -2.0E-4 -2.0E-4 5.0E-4 -0.124 -0.119 0.243 -0.044 -0.042 0.087 -0.041 -0.04 0.081 22 H 1 -0.0085 -0.4389 0.8985 -0.5061 0.7768 0.3746 0.8624 0.4516 0.2287 -4.0E-4 -4.0E-4 8.0E-4 -0.219 -0.209 0.427 -0.078 -0.075 0.152 -0.073 -0.07 0.143 23 H 1 0.8978 -0.2902 -0.3312 0.3246 -0.0721 0.9431 0.2976 0.9542 -0.0294 -0.0148 -0.0121 0.0269 -2.529 -2.073 4.602 -0.902 -0.74 1.642 -0.844 -0.692 1.535 24 B 11 0.8614 -0.2921 -0.4156 0.5048 0.4011 0.7644 0.0566 0.8682 -0.493 -0.011 -0.0049 0.0159 -5.85 -2.61 8.46 -2.088 -0.931 3.019 -1.952 -0.87 2.822 25 H 1 0.7828 -0.5494 -0.2921 0.5645 0.4296 0.7049 0.2618 0.7167 -0.6464 -0.4854 -0.4806 0.966 -65.137 -64.489 129.625 -23.242 -23.011 46.254 -21.727 -21.511 43.238 26 C 13 0.6906 -0.6101 -0.3884 0.2288 0.6938 -0.6829 0.6861 0.3827 0.6187 -0.0584 -0.0062 0.0645 -31.137 -3.295 34.432 -11.111 -1.176 12.286 -10.386 -1.099 11.485 27 H 1 0.2064 0.732 -0.6493 0.9728 -0.0821 0.2167 -0.1053 0.6763 0.729 -0.0507 0.0112 0.0395 -6.807 1.505 5.303 -2.429 0.537 1.892 -2.271 0.502 1.769 28 C 13 0.2906 0.7362 -0.6112 0.5109 0.4207 0.7497 0.809 -0.5301 -0.2538 -0.0567 0.0149 0.0417 -7.605 2.003 5.601 -2.714 0.715 1.999 -2.537 0.668 1.868 29 C 13 0.7356 -0.611 -0.2926 0.6253 0.4462 0.6402 -0.2606 -0.6539 0.7103 -0.2439 -0.2344 0.4783 17.648 16.962 -34.61 6.297 6.053 -12.35 5.887 5.658 -11.545 30 O 17 0.6446 0.3984 0.6525 0.723 -0.595 -0.351 0.2484 0.698 -0.6716 -0.0594 -0.0411 0.1006 4.301 2.975 -7.276 1.535 1.062 -2.596 1.435 0.992 -2.427 31 O 17 0.9324 -0.0737 0.3539 -0.2115 0.6827 0.6995 0.2931 0.727 -0.6209 -0.2992 -0.291 0.5901 21.649 21.054 -42.703 7.725 7.513 -15.237 7.221 7.023 -14.244 32 O 17 -0.0852 0.6885 0.7202 0.9122 -0.2368 0.3343 0.4007 0.6855 -0.6079 -0.0495 -0.0335 0.083 3.584 2.423 -6.008 1.279 0.865 -2.144 1.196 0.808 -2.004 33 O 17 0.5762 0.4383 0.6899 -0.487 -0.4938 0.7204 -0.6564 0.7511 0.071 -0.0032 -0.0 0.0032 -0.43 -0.003 0.433 -0.153 -0.001 0.154 -0.143 -0.001 0.144 34 C 13 -0.187 0.7711 0.6086 -0.3784 -0.6283 0.6798 0.9066 -0.1032 0.4093 -0.0029 -2.0E-4 0.0031 -0.386 -0.03 0.417 -0.138 -0.011 0.149 -0.129 -0.01 0.139 35 C 13 0.4275 0.2985 0.8533 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4.49442 4.50289 4.51473 4.52075 4.53235 4.54827 4.55212 4.55807 4.56640 4.57319 4.58763 4.59723 4.60949 4.62137 4.62744 4.63254 4.63783 4.64232 4.64825 4.65256 4.66521 4.68187 4.69634 4.70439 4.71064 4.72341 4.73604 4.74402 4.75603 4.76284 4.77756 4.78613 4.79268 4.80165 4.81594 4.82286 4.83328 4.83695 4.86610 4.86902 4.87452 4.87761 4.89024 4.90106 4.91951 4.92366 4.93159 4.94788 4.95256 4.96229 4.97115 4.98715 5.00307 5.00996 5.01555 5.03468 5.04374 5.04799 5.05187 5.06402 5.06914 5.08475 5.09234 5.09992 5.10900 5.12095 5.12782 5.13831 5.15249 5.15646 5.16480 5.17318 5.17878 5.18826 5.19112 5.19790 5.21158 5.22171 5.22966 5.23669 5.24940 5.25307 5.28049 5.28459 5.28971 5.29285 5.29694 5.29979 5.30933 5.32757 5.33328 5.33656 5.34956 5.35396 5.36556 5.36830 5.38464 5.38712 5.39665 5.40137 5.41178 5.42405 5.43631 5.44871 5.45990 5.46715 5.47354 5.48215 5.49410 5.49872 5.50105 5.51248 5.52112 5.53583 5.54123 5.55880 5.57111 5.59054 5.59368 5.61039 5.61579 5.61790 5.63102 5.64072 5.64859 5.65130 5.66388 5.67928 5.68585 5.69111 5.70160 5.70692 5.71873 5.72561 5.73963 5.76418 5.78410 5.78625 5.79620 5.85463 5.86345 5.87883 5.93608 5.94109 5.94953 6.05068 6.06036 6.09607 6.10535 6.13753 6.15210 6.17782 6.19032 6.20883 6.27441 6.31691 6.32103 6.32640 6.34635 6.35904 6.36906 6.39477 6.47963 6.48333 6.53141 6.57433 6.59119 6.66413 6.72644 6.82125 6.84431 6.84938 6.86273 6.87859 6.91251 6.96090 7.00701 7.06302 7.07454 7.13548 7.18554 7.20332 7.29982 7.30658 7.48926 7.57031 7.59560 7.61247 16.12940 23.02135 23.15792 23.26317 23.28529 23.29922 23.37899 23.49735 23.52950 23.57895 23.61375 23.62333 23.71513 23.76951 23.83379 33.03241 33.46266 44.09911 44.16038 44.40814 44.48459 2-A. -8.1668 0.6977 -3.5119 8.9173 -104.1599 -134.5439 -130.6003 2.1188 -8.4981 4.2266 18.9415 -11.4426 -7.4989 2.1188 -8.4981 4.2266 -47.6832 20.1538 -29.6169 -18.8723 13.9310 -57.1885 -32.9727 15.9154 -48.6120 13.7966 -6001.4586 -1590.3062 -1146.4100 -15.8285 -200.2672 37.0422 22.8721 -94.2013 67.5534 -1377.4649 -1310.4608 -490.9107 100.1653 -67.2668 38.7481 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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) GINC-NODO01 CECILIA 2024-07-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-982.0311219 S2=0.759559 S2-1=0. 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