Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 10-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 73 74 360 (5D, 7F) def2SVP 102 102 C1[X(C11H16BN4O4)] C1[X(C11H16BN4O4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 262.9531 0 2 AuxInfo=1/0/N:6,1,5,9,10,7,3,8,11,2,4;29,33,21,23,24,25,26,28,27/E:(4,5)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,11.2;3.3,4.3,5.3,6.1,7.1/rA:36nC3NB4N2C3C3C3NC3C3NHHHHHHHHHC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;;s21;s21;s21;s23;s24;s24;s23;s28;s29;s29;s29;s27;s33;s33;s33;/rC:-.9302,1.8361,1.7014;-.2057,.865,1.151;.578,1.1173,-.1223;.7654,2.5558,-.4373;.0733,3.4443,.1997;-.8284,3.1461,1.2709;2.0368,.4104,-.3041;2.4725,-.8518,-.4063;3.8155,-.8701,-.7049;4.2219,.4272,-.7924;3.1048,1.1855,-.537;-1.6202,1.5524,2.5004;-.479,-.0837,1.4198;.1954,4.5062,-.0743;-1.4038,3.9322,1.7595;1.8451,-1.6946,-.391;4.3655,-1.7964,-.8378;5.1929,.8583,-1.0132;2.9677,2.1942,-.6035;-.1218,.4912,-1.0183;-1.2298,-1.4789,-.9846;-1.0623,-1.6412,-2.0476;-2.386,-.7142,-.5838;-.3599,-2.1738,-.1124;-2.7115,-.3896,.5449;.6477,-2.8088,-.4602;-.6241,-2.0549,1.2191;-3.0982,-.3069,-1.6616;-4.188,.5452,-1.3922;-3.8554,1.479,-.9114;-4.6515,.7709,-2.3603;-4.9219,.0637,-.7281;.222,-2.7677,2.0974;-.2188,-2.663,3.0962;.2818,-3.8293,1.8201;1.2436,-2.354,2.1005; /usr/local/CompChem/Gaussian/g16/g16 Output=79_2COOMe_TS.log chk=79_2COOMe_TS.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 12 14 11 14 12 12 12 14 12 12 14 1 1 1 1 1 1 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 14.0030740 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 3 2 0 0 0 2 0 0 2 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 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 (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 1 1 1 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 16 21 21 21 23 23 24 24 27 28 29 29 29 33 33 33 2 6 12 3 13 4 7 20 5 6 14 15 8 11 9 16 10 17 11 18 19 26 22 23 24 25 28 26 27 33 29 30 31 32 34 35 36 1.3308 1.3827 1.0932 1.5163 1.0232 1.4845 1.6312 1.298 1.2938 1.4316 1.1035 1.0898 1.3392 1.34 1.3759 1.0508 1.3622 1.0855 1.3741 1.0851 1.0202 1.6371 1.0882 1.443 1.4143 1.2187 1.3545 1.2408 1.3627 1.4125 1.4094 1.1017 1.0968 1.1007 1.0967 1.0989 1.1022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 2 4 4 7 3 4 4 6 1 1 5 3 3 8 7 7 9 8 8 10 9 9 11 7 7 10 22 22 23 21 21 25 21 21 26 16 24 23 28 28 28 30 30 31 27 27 27 34 34 35 1 1 1 2 2 2 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 21 21 21 23 23 23 24 24 24 26 27 28 29 29 29 29 29 29 33 33 33 33 33 33 6 12 12 3 13 13 4 7 20 7 20 20 5 6 14 14 5 15 15 8 11 11 9 16 16 10 17 17 11 18 18 10 19 19 23 24 24 25 28 28 26 27 27 24 33 29 30 31 32 31 32 32 34 35 36 35 36 36 121.5056 117.1641 121.3255 120.4843 114.9935 120.8592 113.8683 118.9314 102.7539 106.4653 112.8915 101.3151 119.5665 124.2165 118.6433 117.1229 118.4632 120.3272 121.1875 135.0649 118.7829 105.8184 110.2819 124.0938 125.123 107.0063 122.1715 130.8196 105.7277 131.1733 123.0988 111.165 118.4357 129.9982 118.272 115.7523 125.5821 127.7654 111.0752 121.0913 125.3161 116.1377 118.4209 103.5197 116.5787 115.8648 111.2567 106.4072 111.4946 109.7758 107.9879 109.9176 106.102 111.2981 111.5644 110.1129 109.5206 108.2315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 8 8 16 16 26 26 1 1 -1 -2 171.9947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.5126 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 6 6 12 12 2 2 12 12 1 1 1 13 13 13 2 7 20 2 2 4 4 20 20 3 3 4 4 14 14 3 3 11 11 3 3 8 8 7 7 16 16 7 9 8 8 17 17 9 9 18 18 22 22 24 24 22 22 23 23 21 25 21 27 21 26 24 24 24 23 23 23 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 21 21 21 21 21 21 21 21 23 23 24 24 24 24 27 27 27 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 5 5 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 26 26 10 10 10 10 11 11 11 11 23 23 23 23 24 24 24 24 28 28 26 26 27 27 33 33 33 29 29 29 3 13 3 13 5 15 5 15 4 7 20 4 7 20 5 5 5 8 11 8 11 8 11 6 14 1 15 1 15 9 16 9 16 10 19 10 19 10 17 10 17 24 24 11 18 11 18 7 19 7 19 25 28 25 28 26 27 26 27 29 29 16 16 33 33 34 35 36 30 31 32 -10.601 -169.2121 168.6041 9.9931 0.5562 -177.7578 -178.6159 3.0701 16.4093 143.1872 -106.0214 173.762 -59.4602 51.3313 -12.8976 -145.9291 103.7742 64.4083 -123.3046 -165.3907 6.8964 -47.1745 125.1127 3.9584 -177.6053 3.0446 -178.6566 -175.4136 2.8853 172.9233 0.6953 -0.0544 -172.2823 -174.1411 -0.688 0.2047 173.6579 -0.1131 -179.5901 172.0173 -7.4597 -12.4073 -179.0914 0.2279 -179.5921 179.6429 -0.1771 -0.2743 -172.754 179.564 7.0843 -177.1368 -0.148 10.3936 -172.6176 8.8272 -175.3245 -178.5353 -2.687 -174.8127 2.4077 90.4629 -85.299 178.7173 -5.1342 -172.5753 -52.7943 68.2121 60.7871 -179.6751 -59.8317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 380 A 360 A 612 380 1620.3571027860 36 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. saddle point Step number 4 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.08283 0.00135 0.00303 0.00316 0.00367 0.00452 0.00822 0.00868 0.01103 0.01152 0.01223 0.01404 0.01452 0.01538 0.01676 0.01709 0.01778 0.01843 0.02070 0.02160 0.02576 0.02895 0.03735 0.04062 0.04357 0.04363 0.04742 0.05605 0.05677 0.06087 0.07411 0.08221 0.08261 0.08495 0.08537 0.09378 0.09902 0.10238 0.10440 0.10606 0.10672 0.10940 0.12144 0.13005 0.13146 0.13249 0.13691 0.14039 0.15352 0.16939 0.17577 0.18648 0.18785 0.18926 0.18962 0.19343 0.19507 0.20442 0.21578 0.22030 0.24021 0.24649 0.26191 0.26215 0.26677 0.28361 0.31259 0.32185 0.33277 0.33497 0.33974 0.34156 0.34455 0.35107 0.35258 0.35323 0.36211 0.36492 0.37158 0.37407 0.37531 0.37740 0.38416 0.38562 0.40331 0.40900 0.41495 0.42964 0.43880 0.45509 0.45771 0.47395 0.49026 0.49067 0.50156 0.52876 0.53288 0.60392 0.65145 0.77357 0.85035 3.17922 6.450256995e-13 0.00000000e+00 Linear search 1 2 0.00022545 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.51295 2.61456 2.06581 2.86656 1.93479 2.80536 3.08152 2.44917 2.44527 2.70483 2.08521 2.05944 2.53039 2.53249 2.59984 1.98784 2.57430 2.05123 2.59659 2.05054 1.92768 3.08165 2.05647 2.72553 2.67020 2.30378 2.56026 2.34600 2.57708 2.66898 2.66299 2.08186 2.07277 2.08004 2.07255 2.07654 2.08299 2.12015 2.04536 2.11757 2.10367 2.00696 2.10910 1.98724 2.07613 1.79088 1.85886 1.97049 1.76975 2.08747 2.16739 2.07110 2.04440 2.06831 2.09964 2.11491 2.35659 2.07352 1.84720 1.92452 2.16703 2.18325 1.86794 2.13203 2.28316 1.84515 2.28962 2.14841 1.93996 2.06794 2.26839 2.06411 2.02043 2.19179 2.23043 1.93920 2.11234 2.18857 2.02726 2.06513 1.80473 2.03457 2.02242 1.94221 1.85718 1.94609 1.91574 1.88454 1.91825 1.85188 1.94264 1.94750 1.92163 1.91145 1.88874 3.00507 3.01618 -0.18346 -2.95302 2.94290 0.17334 0.01167 -3.10256 -3.11406 0.05489 0.28243 2.49638 -1.85285 3.03017 -1.03906 0.89489 -0.22215 -2.54501 1.81093 1.11930 -2.15749 -2.89064 0.11576 -0.82628 2.18012 0.06963 -3.09901 0.04999 -3.11922 -3.06494 0.04904 3.01780 0.00912 -0.00072 -3.00940 -3.03893 -0.01080 0.00348 3.03161 -0.00225 -3.13457 3.00492 -0.12739 -0.20788 -3.12424 0.00419 -3.13413 3.13540 -0.00292 -0.00486 -3.01624 3.13379 0.12242 -3.08715 0.00140 0.18575 -3.00889 0.15385 -3.06099 -3.11614 -0.04779 -3.05283 0.03985 1.57255 -1.49436 3.11906 -0.09035 -3.01262 -0.92220 1.18975 1.06149 -3.13537 -1.04382 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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2.66898 2.66299 2.08186 2.07277 2.08004 2.07255 2.07654 2.08299 2.12015 2.04536 2.11757 2.10369 2.00696 2.10909 1.98724 2.07609 1.79089 1.85886 1.97051 1.76979 2.08748 2.16739 2.07110 2.04439 2.06831 2.09964 2.11491 2.35658 2.07354 1.84720 1.92452 2.16702 2.18326 1.86794 2.13203 2.28316 1.84515 2.28962 2.14841 1.93995 2.06795 2.26838 2.06411 2.02043 2.19179 2.23044 1.93920 2.11234 2.18856 2.02726 2.06514 1.80472 2.03458 2.02242 1.94221 1.85718 1.94609 1.91574 1.88453 1.91825 1.85189 1.94264 1.94750 1.92163 1.91144 1.88874 3.00506 3.01614 -0.18343 -2.95298 2.94292 0.17337 0.01170 -3.10256 -3.11402 0.05491 0.28234 2.49625 -1.85295 3.03008 -1.03919 0.89479 -0.22208 -2.54488 1.81101 1.11940 -2.15734 -2.89058 0.11587 -0.82619 2.18026 0.06963 -3.09901 0.04993 -3.11924 -3.06500 0.04901 3.01784 0.00917 -0.00072 -3.00939 -3.03896 -0.01085 0.00348 3.03159 -0.00226 -3.13457 3.00491 -0.12740 -0.20810 -3.12442 0.00419 -3.13413 3.13540 -0.00292 -0.00486 -3.01622 3.13379 0.12243 -3.08711 0.00144 0.18574 -3.00890 0.15381 -3.06102 -3.11613 -0.04778 -3.05285 0.03984 1.57281 -1.49409 3.11906 -0.09035 -3.01245 -0.92201 1.18994 1.06149 -3.13537 -1.04382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000982 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.960880e-10 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 1 1 1 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 16 21 21 21 23 23 24 24 27 28 29 29 29 33 33 33 2 6 12 3 13 4 7 20 5 6 14 15 8 11 9 16 10 17 11 18 19 26 22 23 24 25 28 26 27 33 29 30 31 32 34 35 36 1.3298 1.3836 1.0932 1.5169 1.0238 1.4845 1.6307 1.296 1.294 1.4313 1.1034 1.0898 1.339 1.3401 1.3758 1.0519 1.3623 1.0855 1.3741 1.0851 1.0201 1.6307 1.0882 1.4423 1.413 1.2191 1.3548 1.2415 1.3637 1.4124 1.4092 1.1017 1.0969 1.1007 1.0967 1.0989 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 2 4 4 7 3 4 4 6 1 1 5 3 3 8 7 7 9 8 8 10 9 9 11 7 7 10 22 22 23 21 21 25 21 21 26 16 24 23 28 28 28 30 30 31 27 27 27 34 34 35 1 1 1 2 2 2 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 21 21 21 23 23 23 24 24 24 26 27 28 29 29 29 29 29 29 33 33 33 33 33 33 6 12 12 3 13 13 4 7 20 7 20 20 5 6 14 14 5 15 15 8 11 11 9 16 16 10 17 17 11 18 18 10 19 19 23 24 24 25 28 28 26 27 27 24 33 29 30 31 32 31 32 32 34 35 36 35 36 36 121.4759 117.1906 121.3276 120.5316 114.9903 120.8426 113.8605 118.9534 102.6101 106.5048 112.901 101.3994 119.6034 124.1821 118.6655 117.1352 118.5053 120.3004 121.1753 135.0225 118.804 105.8366 110.2666 124.1615 125.0911 107.0253 122.1565 130.8155 105.7195 131.1853 123.0949 111.1513 118.4844 129.9691 118.2648 115.7622 125.58 127.7945 111.1077 121.0284 125.3956 116.1533 118.3233 103.4033 116.5723 115.8761 111.2804 106.4087 111.5028 109.764 107.9759 109.9079 106.1052 111.3049 111.5834 110.1012 109.5179 108.2169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 8 16 26 1 -1 172.1775 -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 6 6 12 12 2 2 12 12 1 1 1 13 13 13 2 7 20 2 2 4 4 20 20 3 3 4 4 14 14 3 3 11 11 3 3 8 8 7 7 16 16 7 9 8 8 17 17 9 9 18 18 22 22 24 24 22 22 23 23 21 25 21 27 21 26 24 24 24 23 23 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 21 21 21 21 21 21 21 21 23 23 24 24 24 24 27 27 27 28 28 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 5 5 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 26 26 10 10 10 10 11 11 11 11 23 23 23 23 24 24 24 24 28 28 26 26 27 27 33 33 33 29 29 3 13 3 13 5 15 5 15 4 7 20 4 7 20 5 5 5 8 11 8 11 8 11 6 14 1 15 1 15 9 16 9 16 10 19 10 19 10 17 10 17 24 24 11 18 11 18 7 19 7 19 25 28 25 28 26 27 26 27 29 29 16 16 33 33 34 35 36 30 31 -10.5116 -169.1955 168.6155 9.9316 0.6684 -177.7639 -178.4227 3.1451 16.182 143.0323 -106.1602 173.6158 -59.534 51.2735 -12.7283 -145.8183 103.7587 64.1312 -123.6148 -165.6216 6.6324 -47.3421 124.9119 3.9894 -177.5603 2.864 -178.718 -175.6081 2.8099 172.9071 0.5224 -0.0412 -172.4258 -174.1176 -0.6186 0.1993 173.6982 -0.1292 -179.5975 172.1691 -7.2992 -11.9108 -179.0057 0.2399 -179.5724 179.6451 -0.1672 -0.2784 -172.8175 179.553 7.0139 -176.8806 0.0801 10.6425 -172.3969 8.8147 -175.3817 -178.5417 -2.7381 -174.9143 2.2831 90.1005 -85.6204 178.709 -5.1765 -172.6106 -52.838 68.1676 60.8188 -179.6436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0275247462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.9531 AuxInfo=1/0/N:6,1,5,9,10,7,3,8,11,2,4;29,33,21,23,24,25,26,28,27/E:(4,5)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,11.2;3.3,4.3,5.3,6.1,7.1/rA:36nC3NB4N2C3C3C3NC3C3NHHHHHHHHHC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;;s21;s21;s21;s23;s24;s24;s23;s28;s29;s29;s29;s27;s33;s33;s33;/rC:-.9302,1.8361,1.7014;-.2057,.865,1.151;.5781,1.1173,-.1223;.7654,2.5559,-.4373;.0733,3.4443,.1997;-.8284,3.1461,1.2709;2.0368,.4104,-.3041;2.4725,-.8518,-.4063;3.8155,-.8701,-.7049;4.2219,.4272,-.7924;3.1048,1.1855,-.537;-1.6202,1.5524,2.5004;-.479,-.0837,1.4198;.1954,4.5062,-.0743;-1.4038,3.9322,1.7595;1.8451,-1.6946,-.391;4.3655,-1.7964,-.8378;5.1929,.8583,-1.0132;2.9677,2.1942,-.6035;-.1218,.4912,-1.0183;-1.2298,-1.4789,-.9846;-1.0623,-1.6412,-2.0476;-2.386,-.7142,-.5838;-.3599,-2.1738,-.1124;-2.7115,-.3896,.5449;.6477,-2.8088,-.4602;-.6241,-2.0549,1.2191;-3.0982,-.3069,-1.6616;-4.188,.5452,-1.3922;-3.8555,1.479,-.9114;-4.6515,.7709,-2.3603;-4.922,.0637,-.7282;.222,-2.7677,2.0974;-.2188,-2.663,3.0962;.2818,-3.8293,1.8201;1.2436,-2.354,2.1005; 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0.4092892 0.2955676 0.2173530 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= 380 380 380 380 380 MxSgAt= 36 MxSgA2= 36. 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= 380 380 380 380 380 MxSgAt= 36 MxSgA2= 36. 1 0.7689 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. 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. 10869 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 105 vectors produced by pass 0 Test12= 4.21D-14 1.00D-09 XBig12= 2.87D-01 1.28D-01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.21D-14 1.00D-09 XBig12= 3.29D-02 5.99D-02. 105 vectors produced by pass 2 Test12= 4.21D-14 1.00D-09 XBig12= 1.34D-03 6.07D-03. 105 vectors produced by pass 3 Test12= 4.21D-14 1.00D-09 XBig12= 2.73D-05 1.12D-03. 105 vectors produced by pass 4 Test12= 4.21D-14 1.00D-09 XBig12= 3.35D-07 9.04D-05. 105 vectors produced by pass 5 Test12= 4.21D-14 1.00D-09 XBig12= 3.27D-09 6.84D-06. 105 vectors produced by pass 6 Test12= 4.21D-14 1.00D-09 XBig12= 3.25D-11 3.83D-07. 80 vectors produced by pass 7 Test12= 4.21D-14 1.00D-09 XBig12= 2.74D-13 4.98D-08. 17 vectors produced by pass 8 Test12= 4.21D-14 1.00D-09 XBig12= 2.40D-15 6.66D-09. 1 vectors produced by pass 9 Test12= 4.21D-14 1.00D-09 XBig12= 7.94D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 833 with 111 vectors. 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/usr/local/CompChem/Gaussian/g16/l716.exe) 0.7698 0.7698 open 1 1 1 -972.543970452713 -972.543971283006 -0.000000830293 -972.543971322862 -0.000000039856 -972.543971335326 -0.000000012464 -972.543971337224 -0.000000001898 -972.543971337709 -0.000000000485 -972.543971338216 -0.000000000507 -972.543971338584 -0.000000000368 -972.543971338914 -0.000000000330 -972.543971339047 -0.000000000133 -972.543971339055 -0.000000000008 -972.543971339057 -0.000000000002 -972.543971339 12 0.7698 9.633050078764e+02 -5.509515730474e+03 1.953178086837e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145429722 LenY= 3145284881 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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1.33864 1.34012 1.35678 1.36758 1.37697 1.38410 1.39156 1.40413 1.40967 1.42485 1.43620 1.45148 1.45565 1.47548 1.48653 1.49867 1.52740 1.54582 1.55961 1.57957 1.59477 1.60879 1.62303 1.63801 1.64149 1.66782 1.67368 1.69030 1.69233 1.70985 1.72226 1.74763 1.77037 1.78232 1.78749 1.79788 1.80494 1.81388 1.82894 1.83344 1.84025 1.85417 1.86674 1.87307 1.87910 1.88261 1.89326 1.89547 1.90894 1.91902 1.92829 1.93754 1.94227 1.95586 1.97721 1.98418 1.99408 1.99744 2.00070 2.00372 2.01187 2.02517 2.03358 2.03779 2.04551 2.06287 2.06859 2.08771 2.10171 2.10355 2.12645 2.14294 2.15813 2.16252 2.16639 2.19335 2.20421 2.22282 2.24296 2.29424 2.30225 2.31214 2.33172 2.33871 2.34263 2.37667 2.38773 2.40581 2.40945 2.41843 2.42417 2.42813 2.43234 2.45352 2.46633 2.48501 2.49163 2.50253 2.53312 2.55311 2.56592 2.61450 2.62520 2.67564 2.70217 2.70721 2.73197 2.74840 2.75341 2.75575 2.76357 2.76953 2.77514 2.79998 2.81573 2.82507 2.83227 2.84488 2.85640 2.89303 2.89552 2.90538 2.91504 2.91988 2.93379 2.97336 2.98151 2.99868 3.02054 3.02760 3.03560 3.05215 3.06457 3.10016 3.11095 3.11738 3.13827 3.17306 3.20933 3.21270 3.22698 3.27341 3.29284 3.33273 3.34275 3.35746 3.38318 3.44135 3.54140 3.58790 3.64255 3.67968 3.69656 3.70832 3.74922 3.80275 3.85060 2-A. 2.24299265e+00 1.01864676e+00 9.01510248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7011 2.5891 2.2914 6.6676 -94.0193 -113.9627 -113.8711 -4.4695 -2.8048 -2.4440 13.2651 -6.6783 -6.5868 -4.4695 -2.8048 -2.4440 77.8614 15.0405 24.8026 -0.9912 17.8063 -37.8169 -9.1307 -12.6462 27.3464 -6.2020 -3005.6149 -2393.6585 -887.5512 -9.3636 -48.9578 -4.0993 -44.2051 -7.5149 -31.3642 -936.4713 -757.1840 -544.8911 -18.8094 -18.5686 -28.4713 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -972.5439713 0.76983 0. 0.750296 4.751E-9 4.969E-7 9.8814068,-4.9751816,-4.9062252,-3.275836,-2.0863437,-1.8234957 C01 [X(C11H16B1N4O4)] 2.2400058 1.0228374 0.904188 -0.000000201 -0.000000630 0.000000407 0.000000184 -0.000000043 0.000000505 -0.000000289 0.000000110 0.000000307 -0.000000477 0.000000048 0.000000371 -0.000000528 0.000000032 0.000000968 -0.000000465 -0.000000344 0.000000672 -0.000000081 0.000000584 0.000000279 0.000000292 0.000000026 -0.000000157 0.000000094 0.000000810 0.000000130 0.000000039 0.000000807 0.000000358 -0.000000170 0.000001021 0.000000923 -0.000000379 -0.000000901 0.000000283 -0.000000663 -0.000000153 -0.000000402 -0.000000728 0.000000074 0.000001139 -0.000000723 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AuxInfo=1/0/N:6,1,5,9,10,7,3,8,11,2,4;29,33,21,23,24,25,26,28,27/E:(4,5)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,11.2;3.3,4.3,5.3,6.1,7.1/rA:36nC3NB4N2C3C3C3NC3C3NHHHHHHHHHC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;;s21;s21;s21;s23;s24;s24;s23;s28;s29;s29;s29;s27;s33;s33;s33;/rC:-.9287,1.8332,1.7047;-.2084,.8638,1.148;.5784,1.1212,-.1231;.7684,2.561,-.4306;.0791,3.4482,.2115;-.8215,3.1463,1.2823;2.0353,.4121,-.3069;2.4676,-.8509,-.4111;3.8101,-.8719,-.7111;4.2198,.4244,-.7978;3.1049,1.1851,-.5402;-1.6207,1.5469,2.501;-.4856,-.0862,1.4105;.2027,4.5111,-.0576;-1.394,3.9312,1.7762;1.8386,-1.6939,-.3939;4.3576,-1.7995,-.8456;5.1915,.8534,-1.0195;2.9709,2.1943,-.6049;-.1228,.5021,-1.0202;-1.2271,-1.4801,-.9844;-1.0582,-1.6444,-2.0468;-2.3834,-.715,-.587;-.3591,-2.1722,-.1102;-2.7089,-.384,.5403;.6499,-2.8087,-.4537;-.6245,-2.0497,1.2218;-3.0975,-.3139,-1.6663;-4.1892,.5364,-1.3999;-3.8593,1.4735,-.9237;-4.6541,.7564,-2.3687;-4.9215,.056,-.7332;.2206,-2.7605,2.1024;-.2204,-2.6526,3.1007;.2795,-3.8231,1.8284;1.2428,-2.3481,2.1047; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 102 C1[X(C11H16BN4O4)] 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 0 262.9531 AuxInfo=1/0/N:6,1,5,9,10,7,3,8,11,2,4;29,33,21,23,24,25,26,28,27/E:(4,5)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,11.2;3.3,4.3,5.3,6.1,7.1/rA:36nC3NB4N2C3C3C3NC3C3NHHHHHHHHHC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;;s21;s21;s21;s23;s24;s24;s23;s28;s29;s29;s29;s27;s33;s33;s33;/rC:-.9287,1.8332,1.7047;-.2084,.8638,1.148;.5784,1.1212,-.1231;.7684,2.561,-.4306;.0791,3.4482,.2115;-.8215,3.1463,1.2823;2.0353,.4121,-.3069;2.4676,-.8509,-.4111;3.8101,-.8719,-.7111;4.2198,.4244,-.7978;3.1049,1.1851,-.5402;-1.6207,1.5469,2.501;-.4856,-.0862,1.4105;.2027,4.5111,-.0576;-1.394,3.9312,1.7762;1.8386,-1.6939,-.3939;4.3576,-1.7995,-.8456;5.1915,.8534,-1.0195;2.9709,2.1943,-.6049;-.1228,.5021,-1.0202;-1.2271,-1.4801,-.9844;-1.0582,-1.6444,-2.0468;-2.3834,-.715,-.587;-.3591,-2.1722,-.1102;-2.7089,-.384,.5403;.6499,-2.8087,-.4537;-.6245,-2.0497,1.2218;-3.0975,-.3139,-1.6663;-4.1892,.5364,-1.3999;-3.8593,1.4735,-.9237;-4.6541,.7564,-2.3687;-4.9215,.056,-.7332;.2206,-2.7605,2.1024;-.2204,-2.6526,3.1007;.2795,-3.8231,1.8284;1.2428,-2.3481,2.1047; 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 12 14 11 14 12 12 12 14 12 12 14 1 1 1 1 1 1 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 14.0030740 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 3 2 0 0 0 2 0 0 2 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 4.5500000 2.7500000 4.5500000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "79_2COOMe_TS.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 1 1 1 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 16 21 21 21 23 23 24 24 27 28 29 29 29 33 33 33 2 6 12 3 13 4 7 20 5 6 14 15 8 11 9 16 10 17 11 18 19 26 22 23 24 25 28 26 27 33 29 30 31 32 34 35 36 1.3298 1.3836 1.0932 1.5169 1.0238 1.4845 1.6307 1.296 1.294 1.4313 1.1034 1.0898 1.339 1.3401 1.3758 1.0519 1.3623 1.0855 1.3741 1.0851 1.0201 1.6307 1.0882 1.4423 1.413 1.2191 1.3548 1.2415 1.3637 1.4124 1.4092 1.1017 1.0969 1.1007 1.0967 1.0989 1.1023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 2 4 4 7 3 4 4 6 1 1 5 3 3 8 7 7 9 8 8 10 9 9 11 7 7 10 22 22 23 21 21 25 21 21 26 16 24 23 28 28 28 30 30 31 27 27 27 34 34 35 1 1 1 2 2 2 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 21 21 21 23 23 23 24 24 24 26 27 28 29 29 29 29 29 29 33 33 33 33 33 33 6 12 12 3 13 13 4 7 20 7 20 20 5 6 14 14 5 15 15 8 11 11 9 16 16 10 17 17 11 18 18 10 19 19 23 24 24 25 28 28 26 27 27 24 33 29 30 31 32 31 32 32 34 35 36 35 36 36 121.4759 117.1906 121.3276 120.5316 114.9903 120.8426 113.8605 118.9534 102.6101 106.5048 112.901 101.3994 119.6034 124.1821 118.6655 117.1352 118.5053 120.3004 121.1753 135.0225 118.804 105.8366 110.2666 124.1615 125.0911 107.0253 122.1565 130.8155 105.7195 131.1853 123.0949 111.1513 118.4844 129.9691 118.2648 115.7622 125.58 127.7945 111.1077 121.0284 125.3956 116.1533 118.3233 103.4033 116.5723 115.8761 111.2804 106.4087 111.5028 109.764 107.9759 109.9079 106.1052 111.3049 111.5834 110.1012 109.5179 108.2169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 8 8 16 16 26 26 1 1 -1 -2 172.1775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.8143 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 6 6 12 12 2 2 12 12 1 1 1 13 13 13 2 7 20 2 2 4 4 20 20 3 3 4 4 14 14 3 3 11 11 3 3 8 8 7 7 16 16 7 9 8 8 17 17 9 9 18 18 22 22 24 24 22 22 23 23 21 25 21 27 21 26 24 24 24 23 23 23 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 21 21 21 21 21 21 21 21 23 23 24 24 24 24 27 27 27 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 5 5 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 26 26 10 10 10 10 11 11 11 11 23 23 23 23 24 24 24 24 28 28 26 26 27 27 33 33 33 29 29 29 3 13 3 13 5 15 5 15 4 7 20 4 7 20 5 5 5 8 11 8 11 8 11 6 14 1 15 1 15 9 16 9 16 10 19 10 19 10 17 10 17 24 24 11 18 11 18 7 19 7 19 25 28 25 28 26 27 26 27 29 29 16 16 33 33 34 35 36 30 31 32 -10.5116 -169.1955 168.6155 9.9316 0.6684 -177.7639 -178.4227 3.1451 16.182 143.0323 -106.1602 173.6158 -59.534 51.2735 -12.7283 -145.8183 103.7587 64.1312 -123.6148 -165.6216 6.6324 -47.3421 124.9119 3.9894 -177.5603 2.864 -178.718 -175.6081 2.8099 172.9071 0.5224 -0.0412 -172.4258 -174.1176 -0.6186 0.1993 173.6982 -0.1292 -179.5975 172.1691 -7.2992 -11.9108 -179.0057 0.2399 -179.5724 179.6451 -0.1672 -0.2784 -172.8175 179.553 7.0139 -176.8806 0.0801 10.6425 -172.3969 8.8147 -175.3817 -178.5417 -2.7381 -174.9143 2.2831 90.1005 -85.6204 178.709 -5.1765 -172.6106 -52.838 68.1676 60.8188 -179.6436 -59.8065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.08320 0.00219 0.00305 0.00372 0.00389 0.00440 0.00821 0.00876 0.01106 0.01167 0.01234 0.01404 0.01451 0.01551 0.01675 0.01702 0.01819 0.01853 0.02073 0.02178 0.02619 0.02893 0.03741 0.04097 0.04351 0.04376 0.04773 0.05603 0.05693 0.06085 0.07442 0.08219 0.08260 0.08498 0.08537 0.09288 0.09963 0.10252 0.10433 0.10605 0.10674 0.10953 0.12134 0.12984 0.13156 0.13256 0.13746 0.14078 0.15422 0.16934 0.17568 0.18676 0.18788 0.18920 0.18960 0.19398 0.19638 0.20460 0.21549 0.22016 0.23992 0.24680 0.26175 0.26233 0.26716 0.28464 0.31188 0.32353 0.33346 0.33523 0.33969 0.34149 0.34492 0.35029 0.35247 0.35311 0.36292 0.36490 0.37150 0.37299 0.37595 0.37856 0.38415 0.38566 0.40324 0.40940 0.41566 0.42896 0.43778 0.45755 0.45819 0.47464 0.49025 0.49099 0.50731 0.53227 0.53327 0.60417 0.65081 0.77237 0.84877 3.28246 A60 R8 D43 D63 D62 1 0.46221 -0.28808 -0.25969 0.22315 0.20990 D42 R22 D23 D22 D19 Angle between quadratic step and forces= 76.65 degrees. 1 2 0.00012349 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.51295 2.61456 2.06581 2.86656 1.93479 2.80536 3.08152 2.44917 2.44527 2.70483 2.08521 2.05944 2.53039 2.53249 2.59984 1.98784 2.57430 2.05123 2.59659 2.05054 1.92768 3.08165 2.05647 2.72553 2.67020 2.30378 2.56026 2.34600 2.57708 2.66898 2.66299 2.08186 2.07277 2.08004 2.07255 2.07654 2.08299 2.12015 2.04536 2.11757 2.10367 2.00696 2.10910 1.98724 2.07613 1.79088 1.85886 1.97049 1.76975 2.08747 2.16739 2.07110 2.04440 2.06831 2.09964 2.11491 2.35659 2.07352 1.84720 1.92452 2.16703 2.18325 1.86794 2.13203 2.28316 1.84515 2.28962 2.14841 1.93996 2.06794 2.26839 2.06411 2.02043 2.19179 2.23043 1.93920 2.11234 2.18857 2.02726 2.06513 1.80473 2.03457 2.02242 1.94221 1.85718 1.94609 1.91574 1.88454 1.91825 1.85188 1.94264 1.94750 1.92163 1.91145 1.88874 3.00507 3.01618 -0.18346 -2.95302 2.94290 0.17334 0.01167 -3.10256 -3.11406 0.05489 0.28243 2.49638 -1.85285 3.03017 -1.03906 0.89489 -0.22215 -2.54501 1.81093 1.11930 -2.15749 -2.89064 0.11576 -0.82628 2.18012 0.06963 -3.09901 0.04999 -3.11922 -3.06494 0.04904 3.01780 0.00912 -0.00072 -3.00940 -3.03893 -0.01080 0.00348 3.03161 -0.00225 -3.13457 3.00492 -0.12739 -0.20788 -3.12424 0.00419 -3.13413 3.13540 -0.00292 -0.00486 -3.01624 3.13379 0.12242 -3.08715 0.00140 0.18575 -3.00889 0.15385 -3.06099 -3.11614 -0.04779 -3.05283 0.03985 1.57255 -1.49436 3.11906 -0.09035 -3.01262 -0.92220 1.18975 1.06149 -3.13537 -1.04382 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00006 -0.00004 -0.00004 -0.00007 -0.00005 0.00003 0.00005 0.00004 0.00006 0.00008 0.00004 0.00006 0.00005 0.00007 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00012 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00015 0.00014 0.00000 0.00000 0.00008 0.00009 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00006 -0.00004 -0.00004 -0.00007 -0.00005 0.00003 0.00005 0.00004 0.00006 0.00008 0.00004 0.00006 0.00005 0.00007 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00012 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00015 0.00014 0.00000 0.00000 0.00008 0.00009 0.00009 -0.00000 -0.00000 -0.00000 2.51295 2.61456 2.06581 2.86657 1.93479 2.80536 3.08153 2.44916 2.44527 2.70483 2.08521 2.05944 2.53039 2.53249 2.59984 1.98784 2.57430 2.05123 2.59659 2.05054 1.92768 3.08166 2.05647 2.72552 2.67020 2.30379 2.56026 2.34600 2.57708 2.66898 2.66299 2.08186 2.07277 2.08004 2.07255 2.07654 2.08299 2.12016 2.04536 2.11757 2.10368 2.00696 2.10909 1.98724 2.07611 1.79089 1.85885 1.97050 1.76977 2.08748 2.16739 2.07110 2.04439 2.06831 2.09964 2.11491 2.35659 2.07352 1.84720 1.92452 2.16702 2.18325 1.86794 2.13203 2.28316 1.84515 2.28962 2.14841 1.93996 2.06794 2.26839 2.06411 2.02043 2.19179 2.23044 1.93920 2.11234 2.18856 2.02726 2.06514 1.80472 2.03458 2.02242 1.94221 1.85718 1.94609 1.91574 1.88453 1.91825 1.85189 1.94264 1.94750 1.92163 1.91144 1.88874 3.00506 3.01615 -0.18345 -2.95300 2.94291 0.17336 0.01168 -3.10256 -3.11405 0.05490 0.28240 2.49633 -1.85289 3.03012 -1.03913 0.89484 -0.22212 -2.54496 1.81097 1.11936 -2.15741 -2.89060 0.11582 -0.82622 2.18019 0.06963 -3.09901 0.04997 -3.11923 -3.06496 0.04903 3.01782 0.00915 -0.00072 -3.00939 -3.03894 -0.01082 0.00348 3.03159 -0.00225 -3.13457 3.00491 -0.12740 -0.20800 -3.12434 0.00419 -3.13413 3.13540 -0.00292 -0.00486 -3.01622 3.13379 0.12243 -3.08714 0.00141 0.18574 -3.00890 0.15383 -3.06100 -3.11614 -0.04779 -3.05283 0.03985 1.57269 -1.49421 3.11906 -0.09034 -3.01254 -0.92211 1.18984 1.06149 -3.13538 -1.04382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000540 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.122298e-10 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 1 1 1 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 16 21 21 21 23 23 24 24 27 28 29 29 29 33 33 33 2 6 12 3 13 4 7 20 5 6 14 15 8 11 9 16 10 17 11 18 19 26 22 23 24 25 28 26 27 33 29 30 31 32 34 35 36 1.3298 1.3836 1.0932 1.5169 1.0238 1.4845 1.6307 1.296 1.294 1.4313 1.1034 1.0898 1.339 1.3401 1.3758 1.0519 1.3623 1.0855 1.3741 1.0851 1.0201 1.6307 1.0882 1.4423 1.413 1.2191 1.3548 1.2415 1.3637 1.4124 1.4092 1.1017 1.0969 1.1007 1.0967 1.0989 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 2 4 4 7 3 4 4 6 1 1 5 3 3 8 7 7 9 8 8 10 9 9 11 7 7 10 22 22 23 21 21 25 21 21 26 16 24 23 28 28 28 30 30 31 27 27 27 34 34 35 1 1 1 2 2 2 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 21 21 21 23 23 23 24 24 24 26 27 28 29 29 29 29 29 29 33 33 33 33 33 33 6 12 12 3 13 13 4 7 20 7 20 20 5 6 14 14 5 15 15 8 11 11 9 16 16 10 17 17 11 18 18 10 19 19 23 24 24 25 28 28 26 27 27 24 33 29 30 31 32 31 32 32 34 35 36 35 36 36 121.4759 117.1906 121.3276 120.5316 114.9903 120.8426 113.8605 118.9534 102.6101 106.5048 112.901 101.3994 119.6034 124.1821 118.6655 117.1352 118.5053 120.3004 121.1753 135.0225 118.804 105.8366 110.2666 124.1615 125.0911 107.0253 122.1565 130.8155 105.7195 131.1853 123.0949 111.1513 118.4844 129.9691 118.2648 115.7622 125.58 127.7945 111.1077 121.0284 125.3956 116.1533 118.3233 103.4033 116.5723 115.8761 111.2804 106.4087 111.5028 109.764 107.9759 109.9079 106.1052 111.3049 111.5834 110.1012 109.5179 108.2169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 8 16 26 1 -1 172.1775 -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 6 6 12 12 2 2 12 12 1 1 1 13 13 13 2 7 20 2 2 4 4 20 20 3 3 4 4 14 14 3 3 11 11 3 3 8 8 7 7 16 16 7 9 8 8 17 17 9 9 18 18 22 22 24 24 22 22 23 23 21 25 21 27 21 26 24 24 24 23 23 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 21 21 21 21 21 21 21 21 23 23 24 24 24 24 27 27 27 28 28 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 5 5 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 26 26 10 10 10 10 11 11 11 11 23 23 23 23 24 24 24 24 28 28 26 26 27 27 33 33 33 29 29 3 13 3 13 5 15 5 15 4 7 20 4 7 20 5 5 5 8 11 8 11 8 11 6 14 1 15 1 15 9 16 9 16 10 19 10 19 10 17 10 17 24 24 11 18 11 18 7 19 7 19 25 28 25 28 26 27 26 27 29 29 16 16 33 33 34 35 36 30 31 -10.5116 -169.1955 168.6155 9.9316 0.6684 -177.7639 -178.4227 3.1451 16.182 143.0323 -106.1602 173.6158 -59.534 51.2735 -12.7283 -145.8183 103.7587 64.1312 -123.6148 -165.6216 6.6324 -47.3421 124.9119 3.9894 -177.5603 2.864 -178.718 -175.6081 2.8099 172.9071 0.5224 -0.0412 -172.4258 -174.1176 -0.6186 0.1993 173.6982 -0.1292 -179.5975 172.1691 -7.2992 -11.9108 -179.0057 0.2399 -179.5724 179.6451 -0.1672 -0.2784 -172.8175 179.553 7.0139 -176.8806 0.0801 10.6425 -172.3969 8.8147 -175.3817 -178.5417 -2.7381 -174.9143 2.2831 90.1005 -85.6204 178.709 -5.1765 -172.6106 -52.838 68.1676 60.8188 -179.6436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 380 A 360 A 360 612 380 74 73 1620.5161803015 36 36 36 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 -0.0275158801 0.000000 1.329795 0.000000 2.473645 1.516919 0.000000 2.822944 2.515298 1.484532 0.000000 2.419336 2.763802 2.403352 1.293980 0.000000 1.383567 2.367264 2.834806 2.409200 1.431336 0.000000 3.853713 2.712020 1.630671 2.497676 3.648733 4.261826 0.000000 4.818258 3.540072 2.746133 3.811750 4.957311 5.446481 1.339027 0.000000 5.967366 4.755768 3.842134 4.595222 5.782282 6.447636 2.227551 1.375775 0.000000 5.895172 4.856703 3.768270 4.075774 5.225586 6.095084 2.238944 2.201364 1.362263 0.000000 4.661415 3.732424 2.561422 2.713710 3.852480 4.752298 1.340134 2.137372 2.181296 1.374056 0.000000 1.093179 2.071699 3.450130 3.915409 3.427204 2.163810 4.747509 5.562781 6.757387 6.800958 5.631250 0.000000 1.991731 1.023846 2.223013 3.459767 3.774684 3.252498 3.090730 3.553052 4.855023 5.222753 4.279340 2.268269 0.000000 3.399557 3.863354 3.411312 2.064422 1.103447 2.169568 4.496948 5.831498 6.512865 5.778025 4.440435 4.319469 4.874897 0.000000 2.150219 3.348035 3.923501 3.379779 2.202585 1.089810 5.337003 6.524196 7.505949 7.101900 5.757277 2.502329 4.135079 2.499690 0.000000 4.949909 3.620661 3.096119 4.387616 5.468358 5.771769 2.116931 1.051918 2.159449 3.212514 3.148591 5.554268 3.352888 6.425822 6.841077 0.000000 6.902515 5.649409 4.830584 5.662956 6.852808 7.470773 3.251822 2.158846 1.085463 2.228678 3.251251 7.624860 5.610829 7.596565 8.532026 2.561387 0.000000 6.770316 5.818653 4.706946 4.777707 5.863831 6.834616 3.265561 3.270220 2.231586 1.085101 2.166498 7.699405 6.246319 6.260330 7.788262 4.256988 2.786290 0.000000 4.546568 3.866650 2.666024 2.239636 3.255959 4.341713 2.034815 3.092646 3.180773 2.174711 1.020083 5.581114 4.605424 3.651027 5.266755 4.055221 4.234542 2.626938 0.000000 3.137798 2.199816 1.296045 2.319697 3.199523 3.575084 2.274696 2.985306 4.177488 4.348928 3.333852 3.966630 2.527028 4.135749 4.603697 3.010288 5.040047 5.325858 3.550624 0.000000 4.277562 3.328457 3.281518 4.540856 5.236778 5.167756 3.831781 3.791497 5.081162 5.773216 5.105532 4.633113 2.868459 6.228770 6.077045 3.129366 5.595572 6.829668 5.591816 2.269340 0.000000 5.117016 4.149718 3.745373 4.861548 5.685772 5.838666 4.101953 3.966903 5.106972 5.804869 5.254234 5.584254 3.835180 6.590715 6.768727 3.335544 5.549568 6.808260 5.748782 2.556685 1.088235 0.000000 3.723017 3.198959 3.515524 4.548655 4.902347 4.565419 4.568727 4.856065 6.196706 6.703992 5.808011 3.903056 2.826117 5.854908 5.305702 4.338249 6.832549 7.747562 6.093633 2.603664 1.442287 2.179669 0.000000 4.434044 3.289805 3.424217 4.876179 5.646545 5.517159 3.528491 3.134727 4.408420 5.308560 4.843073 4.716115 2.584483 6.707048 6.471516 2.266952 4.788229 6.386684 5.513602 2.834732 1.413008 2.125444 2.539354 0.000000 3.072587 2.859864 3.675867 4.659094 4.750397 4.071336 4.884538 5.283857 6.655915 7.102790 6.117927 2.959269 2.406054 5.726857 4.677336 4.823668 7.338897 8.147355 6.341846 3.147685 2.391968 3.317571 1.219110 3.023573 0.000000 5.356950 4.097440 3.944378 5.371068 6.317921 6.374991 3.509153 2.671818 3.715415 4.828561 4.688789 5.732112 3.489415 7.344110 7.387534 1.630738 3.862543 5.861467 5.517224 3.446637 2.360063 2.609755 3.688075 1.241451 4.260071 0.000000 3.924546 2.943942 3.648300 5.092071 5.633984 5.200076 3.933411 3.696529 4.978834 5.802262 5.241812 3.945163 1.977357 6.735357 6.055610 2.967093 5.399800 6.875791 5.854491 3.433655 2.356921 3.322088 2.854318 1.363734 2.753876 2.237735 0.000000 4.547150 4.201654 4.237109 4.973636 5.269698 5.083966 5.359119 5.730097 6.995606 7.405462 6.479488 4.796848 4.042302 6.062970 5.724770 5.280913 7.645834 8.395663 6.651517 3.151501 2.307199 2.464527 1.354834 3.656917 2.241556 4.662280 4.179692 0.000000 4.685198 4.737738 4.970176 5.442103 5.412344 5.034574 6.320962 6.871374 8.151505 8.431217 7.373133 4.778688 4.690746 6.073626 5.424521 6.505436 8.877602 9.393720 7.392413 4.084237 3.607340 3.870129 2.342623 4.865118 2.608226 5.958331 5.125327 1.409196 0.000000 3.953005 4.241810 4.523114 4.779277 4.549634 4.110079 6.021067 6.759842 8.022840 8.147836 6.980654 4.092135 4.388990 5.145614 4.405402 6.540549 8.845110 9.072477 6.875528 3.861889 3.956701 4.339233 2.661018 5.118952 2.629987 6.236208 5.242145 2.080001 1.101674 0.000000 5.624139 5.669549 5.705771 6.034653 6.025520 5.807778 7.008439 7.558789 8.777407 9.017973 7.983053 5.791475 5.689419 6.559585 6.155329 7.215231 9.490221 9.938088 7.957382 4.734583 4.320041 4.335744 3.239733 5.667860 3.680581 6.671561 6.083137 2.015495 1.096864 1.798337 0.000000 5.004416 5.138586 5.635263 6.224280 6.115979 5.515599 6.978948 7.451542 8.780823 9.148896 8.107684 4.855767 4.928823 6.823627 5.810115 6.991154 9.463490 10.148393 8.177952 4.827932 4.008897 4.420678 2.656692 5.115505 2.590573 6.270964 5.169221 2.081949 1.100712 1.781495 1.799136 0.000000 4.751972 3.772351 4.488715 5.919060 6.491787 6.053903 4.377620 3.874688 4.936315 5.877766 5.556144 4.701453 2.851195 7.585703 6.891519 3.160189 5.170008 6.893223 6.280473 4.529158 3.641905 4.482899 4.265877 2.361721 4.082887 2.592306 1.412363 5.585529 6.525516 6.612830 7.491499 6.512661 0.000000 4.751098 4.022228 5.027196 6.374173 6.756962 6.107032 5.108110 4.775391 5.826316 6.661941 6.248380 4.467287 3.084405 7.840479 6.817525 4.167818 6.104046 7.652256 6.885421 5.190743 4.367664 5.311799 4.693861 3.249646 4.230272 3.662744 2.014205 6.039147 6.795389 6.816324 7.822683 6.643515 1.096748 0.000000 5.785161 4.761054 5.323846 6.789621 7.451522 7.076937 5.057573 4.317022 5.255809 6.361086 6.218932 5.735866 3.837180 8.545266 7.932992 3.450006 5.279769 7.355776 7.026635 5.194574 3.958696 4.642504 4.752407 2.625173 4.734660 2.524706 2.080872 5.994239 7.028275 7.263412 7.932735 6.975658 1.098857 1.799646 0.000000 4.728461 3.652047 4.176182 5.545502 6.207656 5.926772 3.750050 3.173494 4.086462 4.997375 4.790293 4.850555 2.930054 7.266796 6.818390 2.650639 4.325209 5.966803 5.564367 4.444513 4.049255 4.798397 4.802242 2.739152 4.681980 2.666301 2.086896 6.098863 7.078814 7.057415 8.026423 7.199463 1.102272 1.796012 1.783197 0.000000 C11H16BN4O4(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 0 262.9531 AuxInfo=1/0/N:6,1,5,9,10,7,3,8,11,2,4;29,33,21,23,24,25,26,28,27/E:(4,5)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,11.2;3.3,4.3,5.3,6.1,7.1/rA:36nC3NB4N2C3C3C3NC3C3NHHHHHHHHHC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;;s21;s21;s21;s23;s24;s24;s23;s28;s29;s29;s29;s27;s33;s33;s33;/rC:-.9237,1.8395,1.7003;-.2062,.8668,1.1459;.5812,1.1189,-.1259;.7752,2.5575,-.4368;.0885,3.4481,.2032;-.8129,3.1513,1.2748;2.0361,.4052,-.3082;2.4648,-.8593,-.4094;3.8072,-.8847,-.7095;4.2205,.4102,-.7994;3.1078,1.1747,-.5435;-1.6164,1.5571,2.4974;-.486,-.0819,1.4107;.2151,4.51,-.0684;-1.383,3.939,1.7669;1.8334,-1.7004,-.3901;4.352,-1.8142,-.8419;5.1934,.8359,-1.0222;2.9767,2.1841,-.6106;-.1219,.4997,-1.0214;-1.2318,-1.4793,-.9808;-1.0634,-1.6467,-2.0428;-2.3858,-.71,-.5851;-.3656,-2.1717,-.1051;-2.7103,-.3754,.5414;.6415,-2.8119,-.4472;-.6305,-2.0453,1.2267;-3.0989,-.3094,-1.6653;-4.1882,.5446,-1.4008;-3.8556,1.4818,-.9269;-4.6526,.7636,-2.3701;-4.9218,.0679,-.7329;.2126,-2.7565,2.1088;-.2279,-2.6449,3.107;.2685,-3.8198,1.8374;1.236,-2.347,2.1101; 0.4092892 0.2955676 0.2173530 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= 380 379 380 380 380 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -972.543971339040 -972.543971339 1 0.7698 9.633050082737e+02 -5.509515731339e+03 1.953178087305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145429722 LenY= 3145284881 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. 0.7698 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10869 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.21D-14 1.00D-09 XBig12= 4.20D+02 1.56D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.21D-14 1.00D-09 XBig12= 5.50D+01 1.62D+00. 108 vectors produced by pass 2 Test12= 4.21D-14 1.00D-09 XBig12= 2.33D+00 2.77D-01. 108 vectors produced by pass 3 Test12= 4.21D-14 1.00D-09 XBig12= 6.02D-02 4.10D-02. 108 vectors produced by pass 4 Test12= 4.21D-14 1.00D-09 XBig12= 9.75D-04 3.13D-03. 108 vectors produced by pass 5 Test12= 4.21D-14 1.00D-09 XBig12= 1.04D-05 2.08D-04. 108 vectors produced by pass 6 Test12= 4.21D-14 1.00D-09 XBig12= 9.24D-08 2.00D-05. 77 vectors produced by pass 7 Test12= 4.21D-14 1.00D-09 XBig12= 7.78D-10 1.90D-06. 15 vectors produced by pass 8 Test12= 4.21D-14 1.00D-09 XBig12= 6.79D-12 1.90D-07. 3 vectors produced by pass 9 Test12= 4.21D-14 1.00D-09 XBig12= 6.03D-14 1.32D-08. 1 vectors produced by pass 10 Test12= 4.21D-14 1.00D-09 XBig12= 6.90D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 852 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.01 Bohr**3. 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -197.4856 22.2064 39.4227 66.1168 72.4538 86.1056 94.5021 104.8679 118.4853 137.7135 144.0564 154.8211 160.2476 180.1344 191.7714 214.1399 241.9433 277.7839 297.2571 336.2087 348.9097 386.1527 396.7624 430.7971 459.1991 570.1759 587.8474 641.7888 657.4196 699.8736 725.0089 741.5729 752.1678 754.3330 764.5426 780.3144 782.7944 799.4886 823.1808 834.2581 871.1837 883.2350 890.8546 933.9863 954.7704 967.9137 999.4991 1006.8990 1010.8720 1012.8039 1027.9897 1038.7726 1082.7762 1100.6453 1108.3390 1143.4253 1151.2348 1153.0629 1182.4839 1185.7877 1196.6217 1200.9901 1212.7272 1231.3907 1239.0820 1282.7490 1293.2686 1380.5436 1398.8149 1435.3367 1439.7984 1465.2326 1467.0652 1473.2109 1481.2937 1490.4410 1495.0475 1497.0171 1512.0719 1515.6293 1571.6425 1581.8471 1638.3390 1674.3138 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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) 0 2-A -972.5439713 0.76983 0. 0.750296 1.719E-9 4.971E-7 0.2832828 0.3024256 -972.2415457 -972.2406016 -972.3101622 9.881409,-4.9751857,-4.9062233,-3.2758321,-2.086342,-1.8234981 C01 [X(C11H16B1N4O4)] 2.2400059 1.0228377 0.9041882 0.1960294 0.0688457 0.0533214 -0.6147917 -1.8794515 -1.1834915 -0.0070648 0.4187517 0.2950795 -0.6528822 -0.6741281 -0.4044968 0.5035217 0.8694879 0.6847881 -0.0192287 -0.1279426 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AuxInfo=1/0/N:6,1,5,9,10,7,3,8,11,2,4;29,33,21,23,24,25,26,28,27/E:(4,5)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,11.2;3.3,4.3,5.3,6.1,7.1/rA:36nC3NB4N2C3C3C3NC3C3NHHHHHHHHHC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;;s21;s21;s21;s23;s24;s24;s23;s28;s29;s29;s29;s27;s33;s33;s33;/rC:-.9287,1.8332,1.7047;-.2084,.8638,1.148;.5784,1.1212,-.1231;.7684,2.561,-.4306;.0791,3.4482,.2115;-.8215,3.1463,1.2823;2.0353,.4121,-.3069;2.4676,-.8509,-.4111;3.8101,-.8719,-.7111;4.2198,.4244,-.7978;3.1049,1.1851,-.5402;-1.6207,1.5469,2.501;-.4856,-.0862,1.4105;.2027,4.5111,-.0576;-1.394,3.9312,1.7762;1.8386,-1.6939,-.3939;4.3576,-1.7995,-.8456;5.1915,.8534,-1.0195;2.9709,2.1943,-.6049;-.1228,.5021,-1.0202;-1.2271,-1.4801,-.9844;-1.0582,-1.6444,-2.0468;-2.3834,-.715,-.587;-.3591,-2.1722,-.1102;-2.7089,-.384,.5403;.6499,-2.8087,-.4537;-.6245,-2.0497,1.2218;-3.0975,-.3139,-1.6663;-4.1892,.5364,-1.3999;-3.8593,1.4735,-.9237;-4.6541,.7564,-2.3687;-4.9215,.056,-.7332;.2206,-2.7605,2.1024;-.2204,-2.6526,3.1007;.2795,-3.8231,1.8284;1.2428,-2.3481,2.1047; Gaussian 16 10-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C11H16BN4O4)] 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 0 262.9531 AuxInfo=1/0/N:6,1,5,9,10,7,3,8,11,2,4;29,33,21,23,24,25,26,28,27/E:(4,5)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,11.2;3.3,4.3,5.3,6.1,7.1/rA:36nC3NB4N2C3C3C3NC3C3NHHHHHHHHHC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;;s21;s21;s21;s23;s24;s24;s23;s28;s29;s29;s29;s27;s33;s33;s33;/rC:-.9287,1.8332,1.7047;-.2084,.8638,1.148;.5784,1.1212,-.1231;.7684,2.561,-.4306;.0791,3.4482,.2115;-.8215,3.1463,1.2823;2.0353,.4121,-.3069;2.4676,-.8509,-.4111;3.8101,-.8719,-.7111;4.2198,.4244,-.7978;3.1049,1.1851,-.5402;-1.6207,1.5469,2.501;-.4856,-.0862,1.4105;.2027,4.5111,-.0576;-1.394,3.9312,1.7762;1.8386,-1.6939,-.3939;4.3576,-1.7995,-.8456;5.1915,.8534,-1.0195;2.9709,2.1943,-.6049;-.1228,.5021,-1.0202;-1.2271,-1.4801,-.9844;-1.0582,-1.6444,-2.0468;-2.3834,-.715,-.587;-.3591,-2.1722,-.1102;-2.7089,-.384,.5403;.6499,-2.8087,-.4537;-.6245,-2.0497,1.2218;-3.0975,-.3139,-1.6663;-4.1892,.5364,-1.3999;-3.8593,1.4735,-.9237;-4.6541,.7564,-2.3687;-4.9215,.056,-.7332;.2206,-2.7605,2.1024;-.2204,-2.6526,3.1007;.2795,-3.8231,1.8284;1.2428,-2.3481,2.1047; chk=79_2COOMe_TS.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 12 14 11 14 12 12 12 14 12 12 14 1 1 1 1 1 1 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 14.0030740 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 3 2 0 0 0 2 0 0 2 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 4.5500000 2.7500000 4.5500000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "79_2COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 960 A 844 A 844 1292 960 74 73 1620.5161803015 36 36 36 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 -0.0275158801 0.000000 1.329795 0.000000 2.473645 1.516919 0.000000 2.822944 2.515298 1.484532 0.000000 2.419336 2.763802 2.403352 1.293980 0.000000 1.383567 2.367264 2.834806 2.409200 1.431336 0.000000 3.853713 2.712020 1.630671 2.497676 3.648733 4.261826 0.000000 4.818258 3.540072 2.746133 3.811750 4.957311 5.446481 1.339027 0.000000 5.967366 4.755768 3.842134 4.595222 5.782282 6.447636 2.227551 1.375775 0.000000 5.895172 4.856703 3.768270 4.075774 5.225586 6.095084 2.238944 2.201364 1.362263 0.000000 4.661415 3.732424 2.561422 2.713710 3.852480 4.752298 1.340134 2.137372 2.181296 1.374056 0.000000 1.093179 2.071699 3.450130 3.915409 3.427204 2.163810 4.747509 5.562781 6.757387 6.800958 5.631250 0.000000 1.991731 1.023846 2.223013 3.459767 3.774684 3.252498 3.090730 3.553052 4.855023 5.222753 4.279340 2.268269 0.000000 3.399557 3.863354 3.411312 2.064422 1.103447 2.169568 4.496948 5.831498 6.512865 5.778025 4.440435 4.319469 4.874897 0.000000 2.150219 3.348035 3.923501 3.379779 2.202585 1.089810 5.337003 6.524196 7.505949 7.101900 5.757277 2.502329 4.135079 2.499690 0.000000 4.949909 3.620661 3.096119 4.387616 5.468358 5.771769 2.116931 1.051918 2.159449 3.212514 3.148591 5.554268 3.352888 6.425822 6.841077 0.000000 6.902515 5.649409 4.830584 5.662956 6.852808 7.470773 3.251822 2.158846 1.085463 2.228678 3.251251 7.624860 5.610829 7.596565 8.532026 2.561387 0.000000 6.770316 5.818653 4.706946 4.777707 5.863831 6.834616 3.265561 3.270220 2.231586 1.085101 2.166498 7.699405 6.246319 6.260330 7.788262 4.256988 2.786290 0.000000 4.546568 3.866650 2.666024 2.239636 3.255959 4.341713 2.034815 3.092646 3.180773 2.174711 1.020083 5.581114 4.605424 3.651027 5.266755 4.055221 4.234542 2.626938 0.000000 3.137798 2.199816 1.296045 2.319697 3.199523 3.575084 2.274696 2.985306 4.177488 4.348928 3.333852 3.966630 2.527028 4.135749 4.603697 3.010288 5.040047 5.325858 3.550624 0.000000 4.277562 3.328457 3.281518 4.540856 5.236778 5.167756 3.831781 3.791497 5.081162 5.773216 5.105532 4.633113 2.868459 6.228770 6.077045 3.129366 5.595572 6.829668 5.591816 2.269340 0.000000 5.117016 4.149718 3.745373 4.861548 5.685772 5.838666 4.101953 3.966903 5.106972 5.804869 5.254234 5.584254 3.835180 6.590715 6.768727 3.335544 5.549568 6.808260 5.748782 2.556685 1.088235 0.000000 3.723017 3.198959 3.515524 4.548655 4.902347 4.565419 4.568727 4.856065 6.196706 6.703992 5.808011 3.903056 2.826117 5.854908 5.305702 4.338249 6.832549 7.747562 6.093633 2.603664 1.442287 2.179669 0.000000 4.434044 3.289805 3.424217 4.876179 5.646545 5.517159 3.528491 3.134727 4.408420 5.308560 4.843073 4.716115 2.584483 6.707048 6.471516 2.266952 4.788229 6.386684 5.513602 2.834732 1.413008 2.125444 2.539354 0.000000 3.072587 2.859864 3.675867 4.659094 4.750397 4.071336 4.884538 5.283857 6.655915 7.102790 6.117927 2.959269 2.406054 5.726857 4.677336 4.823668 7.338897 8.147355 6.341846 3.147685 2.391968 3.317571 1.219110 3.023573 0.000000 5.356950 4.097440 3.944378 5.371068 6.317921 6.374991 3.509153 2.671818 3.715415 4.828561 4.688789 5.732112 3.489415 7.344110 7.387534 1.630738 3.862543 5.861467 5.517224 3.446637 2.360063 2.609755 3.688075 1.241451 4.260071 0.000000 3.924546 2.943942 3.648300 5.092071 5.633984 5.200076 3.933411 3.696529 4.978834 5.802262 5.241812 3.945163 1.977357 6.735357 6.055610 2.967093 5.399800 6.875791 5.854491 3.433655 2.356921 3.322088 2.854318 1.363734 2.753876 2.237735 0.000000 4.547150 4.201654 4.237109 4.973636 5.269698 5.083966 5.359119 5.730097 6.995606 7.405462 6.479488 4.796848 4.042302 6.062970 5.724770 5.280913 7.645834 8.395663 6.651517 3.151501 2.307199 2.464527 1.354834 3.656917 2.241556 4.662280 4.179692 0.000000 4.685198 4.737738 4.970176 5.442103 5.412344 5.034574 6.320962 6.871374 8.151505 8.431217 7.373133 4.778688 4.690746 6.073626 5.424521 6.505436 8.877602 9.393720 7.392413 4.084237 3.607340 3.870129 2.342623 4.865118 2.608226 5.958331 5.125327 1.409196 0.000000 3.953005 4.241810 4.523114 4.779277 4.549634 4.110079 6.021067 6.759842 8.022840 8.147836 6.980654 4.092135 4.388990 5.145614 4.405402 6.540549 8.845110 9.072477 6.875528 3.861889 3.956701 4.339233 2.661018 5.118952 2.629987 6.236208 5.242145 2.080001 1.101674 0.000000 5.624139 5.669549 5.705771 6.034653 6.025520 5.807778 7.008439 7.558789 8.777407 9.017973 7.983053 5.791475 5.689419 6.559585 6.155329 7.215231 9.490221 9.938088 7.957382 4.734583 4.320041 4.335744 3.239733 5.667860 3.680581 6.671561 6.083137 2.015495 1.096864 1.798337 0.000000 5.004416 5.138586 5.635263 6.224280 6.115979 5.515599 6.978948 7.451542 8.780823 9.148896 8.107684 4.855767 4.928823 6.823627 5.810115 6.991154 9.463490 10.148393 8.177952 4.827932 4.008897 4.420678 2.656692 5.115505 2.590573 6.270964 5.169221 2.081949 1.100712 1.781495 1.799136 0.000000 4.751972 3.772351 4.488715 5.919060 6.491787 6.053903 4.377620 3.874688 4.936315 5.877766 5.556144 4.701453 2.851195 7.585703 6.891519 3.160189 5.170008 6.893223 6.280473 4.529158 3.641905 4.482899 4.265877 2.361721 4.082887 2.592306 1.412363 5.585529 6.525516 6.612830 7.491499 6.512661 0.000000 4.751098 4.022228 5.027196 6.374173 6.756962 6.107032 5.108110 4.775391 5.826316 6.661941 6.248380 4.467287 3.084405 7.840479 6.817525 4.167818 6.104046 7.652256 6.885421 5.190743 4.367664 5.311799 4.693861 3.249646 4.230272 3.662744 2.014205 6.039147 6.795389 6.816324 7.822683 6.643515 1.096748 0.000000 5.785161 4.761054 5.323846 6.789621 7.451522 7.076937 5.057573 4.317022 5.255809 6.361086 6.218932 5.735866 3.837180 8.545266 7.932992 3.450006 5.279769 7.355776 7.026635 5.194574 3.958696 4.642504 4.752407 2.625173 4.734660 2.524706 2.080872 5.994239 7.028275 7.263412 7.932735 6.975658 1.098857 1.799646 0.000000 4.728461 3.652047 4.176182 5.545502 6.207656 5.926772 3.750050 3.173494 4.086462 4.997375 4.790293 4.850555 2.930054 7.266796 6.818390 2.650639 4.325209 5.966803 5.564367 4.444513 4.049255 4.798397 4.802242 2.739152 4.681980 2.666301 2.086896 6.098863 7.078814 7.057415 8.026423 7.199463 1.102272 1.796012 1.783197 0.000000 C11H16BN4O4(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 0 262.9531 AuxInfo=1/0/N:6,1,5,9,10,7,3,8,11,2,4;29,33,21,23,24,25,26,28,27/E:(4,5)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.4,11.2;3.3,4.3,5.3,6.1,7.1/rA:36nC3NB4N2C3C3C3NC3C3NHHHHHHHHHC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;;s21;s21;s21;s23;s24;s24;s23;s28;s29;s29;s29;s27;s33;s33;s33;/rC:-.9237,1.8395,1.7003;-.2062,.8668,1.1459;.5812,1.1189,-.1259;.7752,2.5575,-.4368;.0885,3.4481,.2032;-.8129,3.1513,1.2748;2.0361,.4052,-.3082;2.4648,-.8593,-.4094;3.8072,-.8847,-.7095;4.2205,.4102,-.7994;3.1078,1.1747,-.5435;-1.6164,1.5571,2.4974;-.486,-.0819,1.4107;.2151,4.51,-.0684;-1.383,3.939,1.7669;1.8334,-1.7004,-.3901;4.352,-1.8142,-.8419;5.1934,.8359,-1.0222;2.9767,2.1841,-.6106;-.1219,.4997,-1.0214;-1.2318,-1.4793,-.9808;-1.0634,-1.6467,-2.0428;-2.3858,-.71,-.5851;-.3656,-2.1717,-.1051;-2.7103,-.3754,.5414;.6415,-2.8119,-.4472;-.6305,-2.0453,1.2267;-3.0989,-.3094,-1.6653;-4.1882,.5446,-1.4008;-3.8556,1.4818,-.9269;-4.6526,.7636,-2.3701;-4.9218,.0679,-.7329;.2126,-2.7565,2.1088;-.2279,-2.6449,3.107;.2685,-3.8198,1.8374;1.236,-2.347,2.1101; 0.4092892 0.2955676 0.2173530 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= 953 952 953 953 953 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -973.117629831516 -973.365197916350 -0.247568084834 -973.621247301756 -0.256049385406 -973.621612499623 -0.000365197867 -973.621681503197 -0.000069003574 -973.621705664361 -0.000024161165 -973.621711200471 -0.000005536110 -973.621716334763 -0.000005134292 -973.621721962724 -0.000005627960 -973.621727157597 -0.000005194873 -973.621728793034 -0.000001635437 -973.621728972642 -0.000000179608 -973.621729015727 -0.000000043085 -973.621729034404 -0.000000018677 -973.621729041169 -0.000000006765 -973.621729042366 -0.000000001197 -973.621729042595 -0.000000000229 -973.621729042698 -0.000000000103 -973.621729042743 -0.000000000045 -973.621729043 19 0.7717 9.689115795169e+02 -5.516971375205e+03 1.953949402224e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3143864250 LenY= 3142941690 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. 0.7717 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 C N B N C C C N C C N H H H H H H H H H C H C C O O O O C H H H C H H H 13 14 11 14 13 13 13 14 13 13 14 1 1 1 1 1 1 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 -0.02041 0.03877 -0.00795 0.03074 -0.01647 0.01768 0.05015 -0.00254 0.00061 0.00127 -0.00201 0.00161 -0.00373 0.00084 -0.00434 0.00020 0.00014 0.00016 0.00012 0.08619 0.01985 -0.00239 -0.00918 -0.00877 0.00373 0.00492 0.00021 -0.00266 -0.00022 0.00019 -0.00000 0.00018 -0.00062 -0.00001 0.00066 0.00068 -22.94161 12.52755 -11.40507 9.93202 -18.51248 19.87829 56.37735 -0.82177 0.68972 1.42666 -0.65002 7.20046 -16.68978 3.73649 -19.39211 0.91183 0.60567 0.71108 0.55703 385.25916 22.31326 -10.66551 -10.31770 -9.86063 -2.25830 -2.98527 -0.12703 1.61064 -0.25263 0.84090 -0.00842 0.78498 -0.69663 -0.05575 2.92826 3.04757 -8.18614 4.47014 -4.06961 3.54399 -6.60571 7.09307 20.11684 -0.29323 0.24611 0.50907 -0.23194 2.56930 -5.95533 1.33327 -6.91959 0.32536 0.21612 0.25373 0.19876 137.47005 7.96193 -3.80572 -3.68161 -3.51852 -0.80582 -1.06522 -0.04533 0.57471 -0.09014 0.30005 -0.00301 0.28010 -0.24857 -0.01989 1.04488 1.08745 -7.65250 4.17874 -3.80432 3.31297 -6.17510 6.63068 18.80546 -0.27411 0.23006 0.47588 -0.21682 2.40182 -5.56711 1.24636 -6.46851 0.30415 0.20203 0.23719 0.18581 128.50862 7.44290 -3.55763 -3.44161 -3.28915 -0.75329 -0.99578 -0.04237 0.53725 -0.08427 0.28049 -0.00281 0.26184 -0.23237 -0.01860 0.97676 1.01656 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 -0.039316 0.102602 -0.011141 0.077240 -0.024458 0.121904 0.033398 -0.001905 0.002057 0.001020 0.004572 -0.002358 -0.018934 -0.000978 0.000925 0.002154 0.001056 0.001557 0.005450 -0.000274 -0.006093 -0.011579 0.006780 -0.002991 0.078605 -0.019639 -0.001793 0.002485 0.001393 0.001943 0.000953 0.001766 -0.001451 -0.001375 -0.001236 -0.000535 0.058808 -0.308299 -0.012628 -0.198136 0.041258 -0.152524 -0.015669 0.003425 0.000147 -0.002559 0.001533 0.005302 0.024185 0.001407 0.003719 0.002340 -0.000178 -0.000779 -0.002123 -0.002043 0.123258 -0.003219 -0.011238 0.017156 -0.002649 0.091549 0.032940 -0.000469 -0.000008 -0.000707 -0.000668 -0.000916 0.001602 0.000413 0.001167 0.000576 -0.019491 0.205696 0.023769 0.120896 -0.016800 0.030620 -0.017729 -0.001519 -0.002204 0.001539 -0.006105 -0.002944 -0.005250 -0.000429 -0.004643 -0.004494 -0.000878 -0.000779 -0.003327 0.002317 -0.117165 0.014799 0.004458 -0.014165 -0.075956 -0.071910 -0.031147 -0.002015 -0.001385 -0.001235 -0.000285 -0.000850 -0.000151 0.000962 0.000070 -0.000042 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 -0.025148 0.062077 0.020724 0.066332 -0.014930 0.058146 -0.026386 0.001765 -0.001351 -0.000589 0.002536 -0.001596 0.013330 -0.001807 -0.014277 0.000266 -0.000847 0.000087 0.000740 0.011877 0.165377 0.005984 -0.009693 0.012868 0.113215 0.089288 0.046860 -0.000801 0.000863 -0.000491 -0.000149 0.000004 0.000280 0.000007 -0.000609 -0.001005 -0.076207 0.464077 0.028524 0.317456 -0.071122 0.239365 -0.020855 0.000118 -0.001806 -0.001816 -0.008715 -0.002426 0.005883 -0.004230 0.000898 0.000121 -0.000329 -0.000414 -0.002160 0.012910 -0.000893 -0.001005 -0.002071 0.003965 0.012088 -0.000996 0.004831 0.008140 0.001416 0.001269 0.001052 0.000522 0.000801 0.000183 0.000333 0.001206 -0.010674 0.064759 0.024383 0.066498 -0.000851 0.055413 0.009100 0.013131 0.000980 0.000319 -0.008160 0.000923 -0.019430 0.001308 0.017733 0.000253 0.000096 0.000119 0.000269 0.012244 -0.001029 0.008263 0.002620 -0.001654 0.012863 -0.001328 0.001139 0.008725 0.000028 0.000170 -0.000077 0.000009 -0.001634 -0.001514 -0.001330 -0.001340 0.748 0.1521 0.646 -0.5512 -0.3999 0.7323 -0.3697 0.9039 0.2153 -0.1102 0.0437 0.0666 -14.794 5.863 8.931 -5.279 2.092 3.187 -4.935 1.956 2.979 1 C 13 -0.4068 0.8782 0.2516 0.6273 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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) GINC-NODO01 CECILIA 2024-12-10T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-973.621729 S2=0.771666 S2-1=0. 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