Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 57 58 284 (5D, 7F) def2SVP 78 78 C1[X(C9H12BN4O2)] C1[X(C9H12BN4O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 206.93289999999996 0 2 AuxInfo=1/0/N:12,13,25,27,9,11,1,16,18,7,8,10;2,21,5,20/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3/rA:28nBC3HHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.8696,.5544,.0702;1.4539,-2.4124,1.6556;2.0399,-2.6168,.7563;1.9263,-2.4792,2.6355;.1584,-2.0989,1.5835;-.429,-1.8998,2.4881;.3253,.6811,1.4032;.1919,1.031,-1.1144;-1.5864,1.8071,.3775;-2.7253,2.3257,.5053;2.222,-.2777,-.1098;4.4037,-.6426,.4124;4.3343,-.4807,-.9237;5.2704,-.8988,1.0203;5.1312,-.5735,-1.6604;3.1975,-.1908,.9812;2.8805,-.6191,1.842;3.0817,.0797,-1.2425;2.6751,-.1394,-2.1433;-.5062,-1.9975,.4156;-1.8927,-1.7585,.5197;-2.2799,-1.6802,-.5053;-2.4158,-2.573,1.0478;-2.0969,-.8126,1.0514;-.8227,1.2839,1.5041;-1.3075,1.4097,2.4914;-.9496,1.6253,-.9205;-1.5275,2.0243,-1.7781; /usr/local/CompChem/Gaussian/g16/g16 Output=19_adduct_OMe_neutro.log chk=19_adduct_OMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 12 1 1 12 1 14 14 12 16 12 12 12 1 1 14 1 14 1 16 12 1 1 1 12 1 12 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 1 1 2 1 2 1 0 0 1 1 1 0 1 0 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 (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 1 1 1 2 2 2 2 4 5 5 7 8 9 9 9 11 11 12 12 12 13 13 16 18 20 21 21 21 25 27 7 8 11 3 4 5 17 17 6 20 25 27 10 25 27 16 18 13 14 16 15 18 17 19 21 22 23 24 26 28 1.4454 1.4455 1.5981 1.0927 1.0898 1.3349 2.2991 2.2361 1.0968 1.3475 1.3006 1.3015 1.2578 1.4582 1.4573 1.4661 1.4662 1.3477 1.0892 1.408 1.0892 1.4088 1.0124 1.0124 1.4108 1.0985 1.1028 1.1041 1.1071 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 7 8 3 3 3 4 5 2 2 6 1 1 10 10 25 1 1 16 13 13 14 12 12 15 11 11 12 2 4 11 11 13 5 20 20 20 22 22 23 7 7 9 8 8 9 1 1 1 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 12 12 12 13 13 13 16 16 16 17 17 18 18 18 20 21 21 21 21 21 21 25 25 25 27 27 27 8 11 11 4 5 17 5 17 6 20 20 25 27 25 27 27 16 18 18 14 16 16 15 18 18 12 17 17 16 16 13 19 19 21 22 23 24 23 24 24 9 26 26 9 28 28 123.3918 117.9162 118.4298 119.7395 121.3295 83.1018 118.9239 115.0517 121.1862 122.8976 115.9148 116.3932 116.084 122.9363 122.5182 114.4884 116.6437 117.1534 99.8018 128.5069 108.5322 122.1148 128.509 108.5341 122.1 104.4993 113.5355 118.4202 117.0874 141.9308 104.4555 113.5212 118.1896 115.6896 106.841 112.1115 111.2526 109.4064 108.8476 108.3232 124.6606 120.562 114.758 124.9556 120.4287 114.6066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 8 11 7 11 7 7 8 8 3 3 4 4 17 17 3 5 2 6 1 1 1 1 10 10 27 27 10 10 25 25 1 1 18 18 1 1 16 16 14 14 16 16 13 13 14 14 12 12 15 15 11 11 12 12 5 5 5 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 20 20 20 7 7 8 8 11 11 11 11 5 5 5 5 5 5 17 17 20 20 25 25 27 27 25 25 25 25 27 27 27 27 16 16 16 16 18 18 18 18 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 21 21 21 25 25 27 27 16 18 16 18 6 20 6 20 6 20 16 16 21 21 9 26 9 28 7 26 7 26 8 28 8 28 12 17 12 17 13 19 13 19 15 18 15 18 11 17 11 17 11 19 11 19 2 4 2 4 22 23 24 -1.3748 -175.3912 1.6007 175.5882 -34.4966 -152.621 151.1834 33.059 179.6382 -0.8145 0.6071 -179.8456 -82.9322 96.6152 33.8709 -87.568 175.3614 -5.0691 1.0643 179.3764 -1.5344 179.6292 176.3507 -2.0489 -0.9639 -179.3635 -176.0986 2.7979 1.2286 -179.8749 -162.5003 67.0462 -35.2834 -165.7369 162.161 -67.73 35.2867 165.3957 -0.0335 -169.4553 169.4563 0.0345 23.0804 150.5918 -166.6219 -39.1106 -23.1297 -150.4134 166.6334 39.3497 30.7811 47.2745 -92.3261 -75.8327 178.7679 -61.3843 60.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 300 A 284 A 484 300 1068.9023526034 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 104 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00145 0.00221 0.00329 0.00353 0.00618 0.00787 0.00884 0.01106 0.01306 0.01488 0.01765 0.01892 0.01939 0.02132 0.02229 0.02344 0.02440 0.02719 0.02783 0.03021 0.03151 0.03811 0.04423 0.05567 0.07071 0.08550 0.09860 0.10026 0.10671 0.13928 0.15414 0.15669 0.15957 0.15993 0.16012 0.16048 0.16307 0.16632 0.17013 0.22189 0.23061 0.23509 0.23827 0.24365 0.24766 0.24907 0.25010 0.25171 0.26141 0.32757 0.32881 0.33069 0.33405 0.33842 0.34322 0.34443 0.34881 0.34909 0.35026 0.35142 0.35986 0.36708 0.38039 0.38472 0.40971 0.41125 0.44827 0.45561 0.45884 0.46868 0.54469 0.58571 0.61261 0.62817 0.67262 0.77781 0.79191 -2.71888059e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.69185 2.70298 2.99042 2.06518 2.06080 2.53717 4.16266 4.69561 2.07465 2.52295 2.46938 2.46249 2.34812 2.76589 2.76830 2.53147 2.53464 2.57729 2.05108 2.59904 2.05065 2.59452 1.94809 1.92746 2.67399 2.07192 2.08378 2.08014 2.08444 2.08324 2.20900 2.11425 1.95992 2.08185 2.11281 1.82139 2.08438 1.37635 2.12228 2.13657 2.02267 2.00225 2.01415 2.13350 2.13648 2.01318 2.32385 2.11346 1.84587 2.28369 1.86213 2.13737 2.28408 1.85031 2.14879 1.92887 2.16370 2.19052 2.91364 2.54574 1.93761 2.07389 2.27167 2.03057 1.86507 1.93660 1.93582 1.89972 1.92039 1.90568 2.16987 2.10366 2.00964 2.15786 2.10892 2.01641 -0.01058 3.13799 0.01113 -3.13691 -0.03106 3.11209 3.11659 -0.02345 -3.13286 -0.05596 0.10727 -3.09902 -1.38470 1.69221 -1.03970 -3.12524 -3.11453 -0.03418 0.00136 3.13612 -0.00238 -3.14134 3.14112 0.00603 0.00593 -3.12916 -3.14051 -0.00142 -0.00533 3.13375 -3.14060 -0.01322 -0.00038 3.12699 3.14089 0.00432 0.00047 -3.13610 0.00035 3.14134 -3.14085 0.00013 0.00016 -3.12695 -3.14109 0.01498 -0.00038 3.13546 3.14066 -0.00668 -2.61740 -1.86244 0.50783 1.26280 3.04450 -1.17005 0.95130 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00001 -0.00045 0.00001 0.00000 -0.00001 -0.00005 0.00002 -0.00001 -0.00004 -0.00000 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00000 0.00002 -0.00002 -0.00013 -0.00010 -0.00009 -0.00006 0.00004 0.00002 0.00001 -0.00002 0.00008 0.00006 -0.00284 -0.00285 -0.00003 -0.00006 0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00014 0.00000 -0.00017 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00016 -0.00002 0.00015 -0.00001 -0.00001 0.00002 0.00001 0.00294 0.00085 0.00274 0.00066 -0.00070 -0.00069 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00020 0.00035 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00004 -0.00003 0.00012 0.00000 0.00019 -0.00011 -0.00040 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00005 -0.00004 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00037 -0.00020 0.00000 -0.00002 0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00008 0.00010 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00004 0.00002 0.00020 0.00019 0.00015 0.00014 -0.00013 -0.00005 -0.00023 -0.00015 -0.00014 -0.00006 0.00001 0.00010 0.00005 0.00013 -0.00000 0.00003 0.00000 0.00004 0.00001 -0.00002 -0.00003 -0.00005 -0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00005 0.00001 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00000 0.00004 -0.00000 -0.00001 -0.00005 -0.00001 -0.00005 0.00001 0.00002 -0.00002 -0.00002 0.00014 -0.00011 0.00019 -0.00006 0.00017 0.00016 0.00028 -0.00000 0.00000 0.00001 -0.00000 -0.00005 -0.00000 0.00035 0.00032 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00005 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00005 -0.00004 0.00007 -0.00000 0.00019 -0.00005 -0.00033 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00006 -0.00005 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00003 -0.00003 -0.00035 -0.00063 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00001 -0.00007 0.00012 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00008 0.00010 0.00006 0.00008 -0.00009 -0.00003 -0.00022 -0.00017 -0.00006 -0.00000 -0.00282 -0.00274 0.00002 0.00007 0.00003 0.00001 0.00001 0.00005 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00009 0.00002 -0.00011 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00002 0.00001 -0.00002 0.00011 -0.00003 0.00010 0.00000 0.00001 -0.00000 -0.00000 0.00309 0.00073 0.00295 0.00058 -0.00053 -0.00053 -0.00042 2.69185 2.70299 2.99043 2.06518 2.06075 2.53717 4.16301 4.69592 2.07465 2.52296 2.46937 2.46249 2.34811 2.76589 2.76830 2.53146 2.53465 2.57729 2.05108 2.59904 2.05065 2.59451 1.94808 1.92746 2.67404 2.07194 2.08376 2.08015 2.08444 2.08324 2.20898 2.11431 1.95988 2.08192 2.11280 1.82158 2.08432 1.37601 2.12229 2.13659 2.02264 2.00225 2.01417 2.13350 2.13649 2.01318 2.32391 2.11341 1.84586 2.28370 1.86213 2.13735 2.28409 1.85030 2.14880 1.92887 2.16374 2.19048 2.91329 2.54511 1.93761 2.07387 2.27169 2.03055 1.86508 1.93657 1.93579 1.89972 1.92031 1.90580 2.16988 2.10366 2.00963 2.15785 2.10892 2.01641 -0.01058 3.13797 0.01112 -3.13691 -0.03098 3.11218 3.11665 -0.02337 -3.13295 -0.05599 0.10704 -3.09918 -1.38476 1.69220 -1.04252 -3.12798 -3.11451 -0.03411 0.00139 3.13613 -0.00237 -3.14129 3.14109 0.00602 0.00589 -3.12918 -3.14050 -0.00146 -0.00531 3.13373 -3.14056 -0.01331 -0.00037 3.12688 3.14086 0.00429 0.00046 -3.13612 0.00039 3.14136 -3.14084 0.00014 0.00014 -3.12684 -3.14112 0.01508 -0.00038 3.13546 3.14066 -0.00668 -2.61431 -1.86171 0.51078 1.26338 3.04397 -1.17057 0.95088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001538 0.000441 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.320197e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 2 4 5 5 7 8 9 9 9 11 11 12 12 12 13 13 16 18 20 21 21 21 25 27 7 8 11 3 4 5 17 17 6 20 25 27 10 25 27 16 18 13 14 16 15 18 17 19 21 22 23 24 26 28 1.4245 1.4304 1.5825 1.0928 1.0905 1.3426 2.2028 2.4848 1.0979 1.3351 1.3067 1.3031 1.2426 1.4636 1.4649 1.3396 1.3413 1.3638 1.0854 1.3754 1.0852 1.373 1.0309 1.02 1.415 1.0964 1.1027 1.1008 1.103 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 3 3 3 4 5 2 2 6 1 1 10 10 25 1 1 16 13 13 14 12 12 15 11 11 12 2 4 11 11 13 5 20 20 20 22 22 23 7 7 9 8 8 9 1 1 1 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 12 12 12 13 13 13 16 16 16 17 17 18 18 18 20 21 21 21 21 21 21 25 25 25 27 27 27 8 11 11 4 5 17 5 17 6 20 20 25 27 25 27 27 16 18 18 14 16 16 15 18 18 12 17 17 16 16 13 19 19 21 22 23 24 23 24 24 9 26 26 9 28 28 126.5662 121.1379 112.2949 119.2811 121.0549 104.358 119.426 78.8589 121.5975 122.4165 115.8902 114.7205 115.4022 122.2405 122.4114 115.347 133.1469 121.0926 105.7605 130.8459 106.6919 122.4621 130.8682 106.015 123.1168 110.516 123.971 125.5074 166.9391 145.8604 111.0166 118.8253 130.1574 116.343 106.8605 110.9591 110.9145 108.8458 110.0301 109.1877 124.3244 120.5309 115.1437 123.6362 120.8321 115.5316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 8 11 7 11 7 7 8 8 3 3 4 4 17 17 3 5 2 6 1 1 1 1 10 10 27 27 10 10 25 25 1 1 18 18 1 1 16 16 14 14 16 16 13 13 14 14 12 12 15 15 11 11 12 12 5 5 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 20 20 7 7 8 8 11 11 11 11 5 5 5 5 5 5 17 17 20 20 25 25 27 27 25 25 25 25 27 27 27 27 16 16 16 16 18 18 18 18 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 21 21 25 25 27 27 16 18 16 18 6 20 6 20 6 20 16 16 21 21 9 26 9 28 7 26 7 26 8 28 8 28 12 17 12 17 13 19 13 19 15 18 15 18 11 17 11 17 11 19 11 19 2 4 2 4 22 23 -0.6061 179.7934 0.6379 -179.7316 -1.7794 178.3095 178.5674 -1.3437 -179.4997 -3.2061 6.1459 -177.5605 -79.3372 96.9564 -59.5705 -179.0628 -178.4492 -1.9581 0.078 179.6863 -0.1364 -179.9853 179.9727 0.3454 0.3396 -179.2877 -179.9379 -0.0816 -0.3055 179.5508 -179.9429 -0.7575 -0.0219 179.1634 179.9597 0.2473 0.0271 -179.6853 0.0203 179.9857 -179.9577 0.0077 0.0089 -179.1612 -179.9714 0.8586 -0.0219 179.6484 179.9468 -0.3828 -149.9659 -106.7098 29.0968 72.353 174.4367 -67.0387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0211607855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.93289999999996 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1.98009 1.98946 1.99829 2.01191 2.01819 2.03471 2.06785 2.07312 2.08128 2.09903 2.10773 2.12227 2.15573 2.16258 2.19867 2.24163 2.25955 2.26732 2.28116 2.29571 2.31256 2.35296 2.36672 2.39871 2.40825 2.41883 2.42504 2.43743 2.50272 2.50848 2.52309 2.53041 2.53593 2.56724 2.57638 2.60240 2.64484 2.64902 2.68768 2.70504 2.71642 2.73310 2.74762 2.79184 2.79302 2.80972 2.84373 2.84595 2.86474 2.89888 2.90744 2.94760 2.95312 2.95876 2.96495 2.96937 3.00787 3.04166 3.05145 3.08105 3.16126 3.18453 3.19517 3.20607 3.22818 3.24865 3.25385 3.26142 3.33821 3.37928 3.51243 3.54056 3.54377 3.56702 3.70950 3.74994 2-A. -8.2248 2.2020 -0.8201 8.5538 -86.2912 -93.8512 -89.6716 13.5510 -2.8172 5.6275 3.6468 -3.9132 0.2664 13.5510 -2.8172 5.6275 -168.1046 7.1516 -8.6108 6.9571 21.8202 -18.6308 -10.1914 1.3221 0.6274 -15.3715 -2960.2524 -1319.7122 -465.5832 212.1217 -70.3338 51.9732 16.4170 5.6333 14.5880 -691.0766 -498.2373 -281.3763 62.0019 0.6280 15.0799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.93289999999996 AuxInfo=1/0/N:12,13,25,27,9,11,1,16,18,7,8,10;2,21,5,20/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3/rA:28nBC3HHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.7211,.9977,-.1059;1.6733,-2.7367,2.6318;2.1524,-3.6884,2.3891;2.156,-2.0617,3.3393;.4521,-2.4363,2.1617;-.0341,-1.4795,2.3932;-.2539,.4941,.8023;.6091,2.1756,-.9096;-1.581,2.4435,.1348;-2.6312,3.0978,.2489;2.0973,.2484,-.3274;3.8812,-1.0914,-.3264;4.1136,-.0987,-1.2322;4.4927,-1.9367,-.027;4.9666,.0896,-1.876;2.6383,-.852,.2118;2.1805,-1.4224,.9383;3.0007,.7049,-1.2074;2.7891,1.552,-1.7348;-.2133,-3.2424,1.3311;-1.4767,-2.7836,.8887;-1.8354,-3.5064,.1464;-2.1962,-2.7433,1.7234;-1.3946,-1.7848,.4333;-1.3413,1.2134,.8908;-2.1617,.9085,1.5621;-.5009,2.8438,-.7704;-.6815,3.7658,-1.3471; 0.000000 4.727234 0.000000 5.498491 1.092848 0.000000 4.825782 1.090530 1.883975 0.000000 4.123889 1.342612 2.123849 2.104885 0.000000 3.598950 2.133659 3.108060 2.455734 1.097858 0.000000 1.424467 4.183197 5.079585 4.333192 3.306599 2.544529 0.000000 1.430358 6.148490 6.902897 6.196851 5.543165 4.968107 2.550042 0.000000 2.729085 6.607535 7.524690 6.673161 5.661629 4.783690 2.450871 2.441073 0.000000 3.971642 7.631982 8.574123 7.686872 6.617457 5.682832 3.568819 3.562549 1.242569 0.000000 1.582462 4.224559 4.783427 4.334145 4.013681 3.863932 2.620028 2.503503 4.308275 5.550554 0.000000 3.794583 4.041275 4.136049 4.165922 4.444964 4.782873 4.570206 4.660459 6.522516 7.764696 2.231038 0.000000 3.738935 5.276747 5.463187 5.346444 5.512675 5.679230 4.854481 4.190231 6.384324 7.609394 2.237167 1.363841 0.000000 4.779279 3.956987 3.792503 4.099732 4.622385 5.153446 5.396931 5.724685 7.490095 8.727598 3.256233 1.085386 2.230343 0.000000 4.688520 6.257279 6.354881 6.302969 6.562324 6.759838 5.881416 4.926793 7.242580 8.443369 3.264473 2.230336 1.085158 2.783755 0.000000 2.682933 3.215452 3.608577 3.387809 3.330384 3.506276 3.244370 3.813380 5.354346 6.585576 1.339596 1.375352 2.197541 2.161513 3.265985 0.000000 3.012794 2.202785 2.690819 2.484808 2.347752 2.650335 3.101270 4.339298 5.453388 6.637701 2.097747 2.145062 3.193793 2.557852 4.239000 1.030885 0.000000 2.548615 5.324044 5.740729 5.388905 5.264336 5.190950 3.830898 2.823334 5.080903 6.289999 1.341275 2.185928 1.372961 3.255380 2.165773 2.137662 3.130860 0.000000 2.690151 6.221215 6.698745 6.261433 6.045644 5.848098 4.100682 2.412921 4.836050 5.975241 2.039249 3.188031 2.175206 4.241370 2.626792 3.096939 4.045050 1.019966 0.000000 4.573481 2.346674 2.629631 3.322772 1.335087 2.065858 3.773965 5.920441 5.969194 6.871282 4.502810 4.913150 5.930939 5.069136 6.944051 3.885697 3.032653 5.688181 6.434279 0.000000 4.485319 3.600418 4.029907 4.441099 2.336950 2.458708 3.499450 5.672555 5.282261 6.027652 4.842021 5.748616 6.554271 6.098303 7.577274 4.595920 3.902582 6.050655 6.623932 1.415015 0.000000 5.185294 4.368138 4.578784 5.311638 3.230977 3.521520 4.351534 6.275051 5.955432 6.652751 5.457985 6.223781 6.993177 6.522220 7.955473 5.202365 4.593219 6.554129 7.107213 2.025922 1.096414 0.000000 5.084513 3.974680 4.499594 4.692278 2.701781 2.592385 3.886107 6.244816 5.459466 6.040013 5.620464 6.623005 7.452701 6.960975 8.502139 5.406852 4.638544 6.891091 7.433765 2.081933 1.102688 1.788607 0.000000 3.536916 3.892486 4.475510 4.596601 2.611904 2.405301 2.575069 4.637141 4.242981 5.040104 4.111690 5.375122 5.996468 5.907234 7.022232 4.145339 3.628728 5.311268 5.773912 2.079901 1.100763 1.800155 1.795957 0.000000 2.300765 5.265142 6.203126 5.380772 4.260441 3.349304 1.306738 2.823357 1.463646 2.372062 3.773427 5.836762 5.998733 6.693335 6.979115 4.534805 4.399156 4.849106 4.905952 4.617363 3.999281 4.803641 4.132747 3.033381 0.000000 3.331812 5.398042 6.358258 5.533844 4.287066 3.304581 2.094926 3.923302 2.175060 2.595732 4.705814 6.639464 6.942796 7.409553 7.956414 5.288029 4.967587 5.861914 5.982802 4.591226 3.815021 4.647825 3.655561 3.019378 1.103039 0.000000 2.311512 6.887926 7.726109 6.929146 6.114288 5.377500 2.838197 1.303095 1.464923 2.375139 3.699025 5.906426 5.492318 6.952835 6.221105 4.947618 5.320724 4.126389 3.663762 6.445217 5.947475 6.553409 6.348924 4.865370 2.474683 3.456037 0.000000 3.342218 7.978633 8.806592 7.998369 7.215431 6.474769 3.937851 2.094248 2.180229 2.606645 4.597097 6.741845 6.159604 7.812385 6.759851 5.897121 6.350714 4.790309 4.134793 7.517111 6.966065 7.513191 7.354662 5.872652 3.458095 4.338062 1.102405 0.000000 C9H12BN4O2(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 0 206.93289999999996 AuxInfo=1/0/N:12,13,25,27,9,11,1,16,18,7,8,10;2,21,5,20/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3/rA:28nBC3HHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.8815,-.6989,.0705;-3.1386,1.5124,1.2087;-4.1318,1.4527,.7567;-2.9999,1.1789,2.2377;-2.1158,2.091,.5593;-1.1126,2.1487,1.0015;.8754,.6958,.3602;2.0311,-1.5121,-.1807;3.314,.5338,.1762;4.4186,1.1006,.226;-.4668,-1.5232,-.0133;-2.5607,-2.2933,-.022;-1.7383,-3.3358,-.3335;-3.6405,-2.246,.0771;-1.9617,-4.3735,-.5588;-1.7531,-1.1964,.1687;-2.0765,-.2528,.4289;-.4624,-2.8291,-.3191;.4304,-3.29,-.4951;-2.2331,2.5641,-.6836;-1.0643,3.1179,-1.2576;-1.3061,3.3616,-2.2988;-.7682,4.0426,-.7349;-.2309,2.3997,-1.2222;2.0579,1.2502,.4031;2.1644,2.3275,.6147;3.1767,-.894,-.1214;4.1205,-1.4349,-.3004; 0.5554395 0.3990156 0.2485906 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= 299 299 299 299 299 MxSgAt= 28 MxSgA2= 28. 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= 298 298 298 298 298 MxSgAt= 28 MxSgA2= 28. 1 0.7946 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 B C H H C H N N C O C C C H H N H N H O C H H H C H C H 11 13 1 1 13 1 14 14 13 17 13 13 13 1 1 14 1 14 1 17 13 1 1 1 13 1 13 1 0.04889 0.00033 -0.00004 0.00023 0.00050 0.00006 -0.02906 -0.03228 -0.03729 0.12255 -0.03788 0.00085 0.00069 -0.00035 -0.00036 0.06964 0.00044 0.06399 0.00052 0.01490 0.00441 -0.00001 0.00048 0.00001 0.03131 -0.00296 0.03428 -0.00315 70.12842 0.37311 -0.17568 1.02789 0.56607 0.26194 -9.38989 -10.43104 -41.91700 -74.28717 -42.58063 0.95601 0.77586 -1.56497 -1.60395 22.50129 1.97206 20.67630 2.33330 -9.03194 4.95421 -0.05772 2.15617 0.05066 35.20299 -13.24093 38.53826 -14.07256 25.02356 0.13314 -0.06269 0.36678 0.20199 0.09347 -3.35054 -3.72205 -14.95703 -26.50751 -15.19383 0.34113 0.27685 -0.55842 -0.57233 8.02902 0.70368 7.37782 0.83258 -3.22282 1.76778 -0.02060 0.76938 0.01808 12.56130 -4.72469 13.75141 -5.02144 23.39232 0.12446 -0.05860 0.34287 0.18882 0.08737 -3.13213 -3.47942 -13.98201 -24.77953 -14.20337 0.31889 0.25880 -0.52202 -0.53502 7.50562 0.65781 6.89687 0.77830 -3.01273 1.65255 -0.01925 0.71922 0.01690 11.74246 -4.41670 12.85498 -4.69410 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 -0.033187 -0.000837 -0.000015 -0.000421 -0.001310 -0.000615 0.040596 0.054502 0.041731 -0.634481 -0.015727 -0.005626 -0.006297 0.002255 0.002170 -0.093469 -0.006445 -0.097656 -0.006455 -0.012167 -0.002672 -0.001205 -0.000852 -0.002601 -0.104328 -0.007712 -0.108985 -0.007508 0.054302 0.001905 0.001515 0.001477 0.003556 0.001995 -0.030534 -0.054165 -0.032608 0.631109 0.015793 0.005104 0.012014 -0.001708 -0.001128 0.090584 0.007121 0.122609 -0.005453 0.026800 0.002466 0.000690 0.001880 0.004236 0.100861 -0.000065 0.113252 0.002740 -0.021115 -0.001068 -0.001500 -0.001056 -0.002246 -0.001380 -0.010062 -0.000337 -0.009123 0.003372 -0.000066 0.000522 -0.005717 -0.000547 -0.001042 0.002885 -0.000676 -0.024952 0.011909 -0.014633 0.000206 0.000514 -0.001028 -0.001634 0.003467 0.007777 -0.004267 0.004768 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 0.079070 -0.001882 -0.001416 -0.000613 0.000070 -0.000433 -0.054649 -0.051861 -0.009048 0.205276 0.002611 -0.015539 -0.014955 -0.002211 0.000897 -0.049830 0.002300 -0.047273 -0.001857 0.006002 -0.001247 0.000126 0.000455 0.000050 0.032966 0.005611 0.040657 -0.005304 -0.053483 -0.000621 0.000125 -0.000344 -0.000526 0.000067 0.040731 0.039316 0.006339 -0.147300 -0.001800 0.010543 0.010311 -0.001833 0.002817 0.034118 0.002839 0.030969 -0.003644 -0.002422 0.001452 -0.000413 0.000015 0.000810 -0.022164 0.007100 -0.029343 -0.008651 -0.099723 0.000738 -0.000937 0.000605 -0.000266 0.000836 0.069804 0.084272 0.021695 -0.929676 -0.018277 -0.015433 -0.013386 0.000563 0.000811 -0.147465 0.008297 -0.138758 0.003579 -0.006800 -0.005310 -0.002257 -0.000922 -0.004267 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NGot= 1572864000 LenX= 1572676506 LenY= 1572586065 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. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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) 0 2-A -743.6855563 0.778347 0. 0.750493 6.73E-9 6.255E-6 7.045466,-10.2321225,3.1866565,10.3182546,-5.8690833,0.1730289 C01 [X(C9H12B1N4O2)] 3.0180319 -1.722659 -0.6410033 -0.000000110 -0.000004682 -0.000000827 -0.000005438 -0.000017313 0.000002721 -0.000003936 -0.000002032 -0.000002473 0.000002919 0.000019437 0.000005802 0.000011275 0.000011284 -0.000001576 -0.000003519 -0.000004916 0.000006480 -0.000003441 0.000008950 -0.000001698 -0.000002372 -0.000000301 0.000001669 -0.000002420 0.000002827 -0.000003442 0.000000298 -0.000000501 -0.000001329 0.000000595 -0.000000825 0.000001828 0.000001733 -0.000001088 0.000000825 0.000000332 -0.000000055 0.000001144 -0.000000230 -0.000000157 0.000003074 0.000000203 -0.000001774 -0.000000261 -0.000004150 0.000002984 0.000002430 -0.000002755 -0.000008885 -0.000007108 0.000004672 0.000000568 0.000000131 -0.000001154 0.000000091 -0.000000095 0.000013242 -0.000006957 0.000004247 -0.000031261 0.000012745 0.000007963 0.000000439 0.000000708 -0.000004957 0.000006124 -0.000005962 -0.000000946 0.000008227 -0.000003432 -0.000007640 0.000009596 0.000000555 0.000000715 -0.000001641 0.000000339 -0.000001882 0.000001883 -0.000000887 -0.000002777 0.000000892 -0.000000722 -0.000002018 206.93289999999996 AuxInfo=1/0/N:12,13,25,27,9,11,1,16,18,7,8,10;2,21,5,20/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3/rA:28nBC3HHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.7211,.9977,-.1059;1.6733,-2.7367,2.6318;2.1524,-3.6884,2.3891;2.156,-2.0617,3.3393;.4521,-2.4363,2.1617;-.0341,-1.4795,2.3932;-.2539,.4941,.8023;.6091,2.1756,-.9096;-1.5809,2.4435,.1348;-2.6312,3.0978,.2489;2.0973,.2484,-.3274;3.8812,-1.0914,-.3264;4.1136,-.0987,-1.2322;4.4927,-1.9367,-.027;4.9666,.0896,-1.876;2.6383,-.852,.2118;2.1805,-1.4224,.9383;3.0007,.7049,-1.2074;2.7891,1.552,-1.7348;-.2133,-3.2424,1.3311;-1.4767,-2.7836,.8887;-1.8354,-3.5064,.1464;-2.1962,-2.7433,1.7234;-1.3946,-1.7848,.4333;-1.3413,1.2134,.8908;-2.1617,.9085,1.5621;-.5009,2.8438,-.7704;-.6815,3.7658,-1.3471; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 78 C1[X(C9H12BN4O2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.93289999999996 AuxInfo=1/0/N:12,13,25,27,9,11,1,16,18,7,8,10;2,21,5,20/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3/rA:28nBC3HHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.7211,.9977,-.1059;1.6733,-2.7367,2.6318;2.1524,-3.6884,2.3891;2.156,-2.0617,3.3393;.4521,-2.4363,2.1617;-.0341,-1.4795,2.3932;-.2539,.4941,.8023;.6091,2.1756,-.9096;-1.581,2.4435,.1348;-2.6312,3.0978,.2489;2.0973,.2484,-.3274;3.8812,-1.0914,-.3264;4.1136,-.0987,-1.2322;4.4927,-1.9367,-.027;4.9666,.0896,-1.876;2.6383,-.852,.2118;2.1805,-1.4224,.9383;3.0007,.7049,-1.2074;2.7891,1.552,-1.7348;-.2133,-3.2424,1.3311;-1.4767,-2.7836,.8887;-1.8354,-3.5064,.1464;-2.1962,-2.7433,1.7234;-1.3946,-1.7848,.4333;-1.3413,1.2134,.8908;-2.1617,.9085,1.5621;-.5009,2.8438,-.7704;-.6815,3.7658,-1.3471; 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 11 12 1 1 12 1 14 14 12 16 12 12 12 1 1 14 1 14 1 16 12 1 1 1 12 1 12 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 1 1 2 1 2 1 0 0 1 1 1 0 1 0 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "19_adduct_OMe_neutro.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 1 1 1 2 2 2 2 4 5 5 7 8 9 9 9 11 11 12 12 12 13 13 16 18 20 21 21 21 25 27 7 8 11 3 4 5 17 17 6 20 25 27 10 25 27 16 18 13 14 16 15 18 17 19 21 22 23 24 26 28 1.4245 1.4304 1.5825 1.0928 1.0905 1.3426 2.2028 2.4848 1.0979 1.3351 1.3067 1.3031 1.2426 1.4636 1.4649 1.3396 1.3413 1.3638 1.0854 1.3754 1.0852 1.373 1.0309 1.02 1.415 1.0964 1.1027 1.1008 1.103 1.1024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 8 3 3 3 4 5 2 2 6 1 1 10 10 25 1 1 16 13 13 14 12 12 15 11 11 12 2 4 11 11 13 5 20 20 20 22 22 23 7 7 9 8 8 9 1 1 1 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 12 12 12 13 13 13 16 16 16 17 17 18 18 18 20 21 21 21 21 21 21 25 25 25 27 27 27 8 11 11 4 5 17 5 17 6 20 20 25 27 25 27 27 16 18 18 14 16 16 15 18 18 12 17 17 16 16 13 19 19 21 22 23 24 23 24 24 9 26 26 9 28 28 126.5662 121.1379 112.2949 119.2811 121.0549 104.358 119.426 78.8589 121.5975 122.4165 115.8902 114.7205 115.4022 122.2405 122.4114 115.347 133.1469 121.0926 105.7605 130.8459 106.6919 122.4621 130.8682 106.015 123.1168 110.516 123.971 125.5074 166.9391 145.8604 111.0166 118.8253 130.1574 116.343 106.8605 110.9591 110.9145 108.8458 110.0301 109.1877 124.3244 120.5309 115.1437 123.6362 120.8321 115.5316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 8 11 7 11 7 7 8 8 3 3 4 4 17 17 3 5 2 6 1 1 1 1 10 10 27 27 10 10 25 25 1 1 18 18 1 1 16 16 14 14 16 16 13 13 14 14 12 12 15 15 11 11 12 12 5 5 5 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 20 20 20 7 7 8 8 11 11 11 11 5 5 5 5 5 5 17 17 20 20 25 25 27 27 25 25 25 25 27 27 27 27 16 16 16 16 18 18 18 18 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 21 21 21 25 25 27 27 16 18 16 18 6 20 6 20 6 20 16 16 21 21 9 26 9 28 7 26 7 26 8 28 8 28 12 17 12 17 13 19 13 19 15 18 15 18 11 17 11 17 11 19 11 19 2 4 2 4 22 23 24 -0.6061 179.7934 0.6379 -179.7316 -1.7794 178.3095 178.5674 -1.3437 -179.4997 -3.2061 6.1459 -177.5605 -79.3372 96.9564 -59.5705 -179.0628 -178.4492 -1.9581 0.078 179.6863 -0.1364 -179.9853 179.9727 0.3454 0.3396 -179.2877 -179.9379 -0.0816 -0.3055 179.5508 -179.9429 -0.7575 -0.0219 179.1634 179.9597 0.2473 0.0271 -179.6853 0.0203 179.9857 -179.9577 0.0077 0.0089 -179.1612 -179.9714 0.8586 -0.0219 179.6484 179.9468 -0.3828 -149.9659 -106.7098 29.0968 72.353 174.4367 -67.0387 54.5055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00016 0.00132 0.00170 0.00305 0.00347 0.00659 0.00705 0.00816 0.00999 0.01155 0.01235 0.01486 0.01841 0.01928 0.01951 0.02095 0.02252 0.02497 0.02975 0.03435 0.03574 0.03798 0.04064 0.04742 0.05562 0.06002 0.07850 0.08495 0.08753 0.08882 0.10272 0.10545 0.10589 0.10730 0.11964 0.12890 0.13120 0.14663 0.15467 0.16502 0.17870 0.18944 0.19491 0.21445 0.21529 0.21721 0.23389 0.23678 0.25099 0.26141 0.26922 0.29467 0.33614 0.33672 0.33758 0.34025 0.34347 0.35401 0.35555 0.36441 0.36628 0.36693 0.38400 0.38574 0.38850 0.39769 0.41453 0.42446 0.45861 0.46490 0.48825 0.50207 0.51767 0.59088 0.64231 0.65712 0.70413 0.71996 Angle between quadratic step and forces= 85.84 degrees. 1 2 3 0.00065430 0.00000342 0.00000000 0.00000243 0.00000033 0.00000033 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 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 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 2.69185 2.70298 2.99042 2.06518 2.06080 2.53717 4.16266 4.69561 2.07465 2.52295 2.46938 2.46249 2.34812 2.76589 2.76830 2.53147 2.53464 2.57729 2.05108 2.59904 2.05065 2.59452 1.94809 1.92746 2.67399 2.07192 2.08378 2.08014 2.08444 2.08324 2.20900 2.11425 1.95992 2.08185 2.11281 1.82139 2.08438 1.37635 2.12228 2.13657 2.02267 2.00225 2.01415 2.13350 2.13648 2.01318 2.32385 2.11346 1.84587 2.28369 1.86213 2.13737 2.28408 1.85031 2.14879 1.92887 2.16370 2.19052 2.91364 2.54574 1.93761 2.07389 2.27167 2.03057 1.86507 1.93660 1.93582 1.89972 1.92039 1.90568 2.16987 2.10366 2.00964 2.15786 2.10892 2.01641 -0.01058 3.13799 0.01113 -3.13691 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0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00072 -0.00116 0.00000 -0.00003 0.00003 -0.00002 -0.00002 -0.00004 -0.00008 0.00003 -0.00004 0.00015 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00008 -0.00005 0.00003 0.00022 0.00026 0.00015 0.00019 -0.00015 0.00006 -0.00042 -0.00021 -0.00058 -0.00037 -0.00454 -0.00451 0.00013 0.00032 0.00004 -0.00001 0.00004 0.00003 -0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00007 -0.00012 0.00003 -0.00016 -0.00005 -0.00008 -0.00002 -0.00005 0.00007 0.00005 0.00004 0.00002 -0.00004 0.00016 -0.00006 0.00013 -0.00000 0.00003 -0.00002 0.00001 0.00457 0.00058 0.00435 0.00036 -0.00036 -0.00036 -0.00025 -0.00001 0.00000 -0.00000 0.00000 0.00004 -0.00001 0.00017 0.00055 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00007 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00010 -0.00002 -0.00028 -0.00006 -0.00017 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00072 -0.00116 0.00000 -0.00003 0.00003 -0.00002 -0.00002 -0.00004 -0.00008 0.00003 -0.00004 0.00015 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00008 -0.00005 0.00003 0.00022 0.00026 0.00015 0.00019 -0.00015 0.00006 -0.00042 -0.00021 -0.00058 -0.00037 -0.00454 -0.00451 0.00013 0.00032 0.00004 -0.00001 0.00004 0.00003 -0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00007 -0.00012 0.00003 -0.00016 -0.00005 -0.00008 -0.00002 -0.00005 0.00007 0.00005 0.00004 0.00002 -0.00004 0.00016 -0.00006 0.00013 -0.00000 0.00003 -0.00002 0.00001 0.00457 0.00058 0.00435 0.00036 -0.00036 -0.00036 -0.00025 2.69185 2.70299 2.99042 2.06518 2.06084 2.53716 4.16283 4.69616 2.07464 2.52296 2.46936 2.46249 2.34811 2.76590 2.76830 2.53147 2.53465 2.57729 2.05108 2.59904 2.05065 2.59452 1.94808 1.92746 2.67406 2.07193 2.08375 2.08014 2.08445 2.08324 2.20899 2.11429 1.95989 2.08195 2.11279 1.82111 2.08432 1.37618 2.12228 2.13658 2.02267 2.00224 2.01417 2.13349 2.13650 2.01318 2.32388 2.11344 1.84587 2.28370 1.86213 2.13735 2.28408 1.85031 2.14879 1.92887 2.16373 2.19048 2.91292 2.54458 1.93761 2.07386 2.27171 2.03055 1.86505 1.93656 1.93574 1.89975 1.92034 1.90583 2.16989 2.10367 2.00962 2.15785 2.10892 2.01642 -0.01057 3.13791 0.01108 -3.13688 -0.03084 3.11235 3.11673 -0.02326 -3.13301 -0.05590 0.10685 -3.09923 -1.38527 1.69184 -1.04424 -3.12975 -3.11440 -0.03385 0.00140 3.13611 -0.00234 -3.14131 3.14108 0.00604 0.00588 -3.12916 -3.14052 -0.00142 -0.00533 3.13377 -3.14052 -0.01334 -0.00035 3.12683 3.14084 0.00424 0.00045 -3.13615 0.00043 3.14140 -3.14081 0.00016 0.00012 -3.12679 -3.14116 0.01512 -0.00039 3.13549 3.14064 -0.00667 -2.61283 -1.86186 0.51218 1.26316 3.04413 -1.17040 0.95105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.002003 0.000654 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.017590e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 300 A 284 A 284 484 300 58 57 1017.5358565574 28 28 28 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 -0.0168259315 0.000000 4.727234 0.000000 5.498491 1.092848 0.000000 4.825782 1.090530 1.883975 0.000000 4.123889 1.342612 2.123849 2.104885 0.000000 3.598950 2.133659 3.108060 2.455734 1.097858 0.000000 1.424467 4.183197 5.079585 4.333192 3.306599 2.544529 0.000000 1.430358 6.148490 6.902897 6.196851 5.543165 4.968107 2.550042 0.000000 2.729085 6.607535 7.524690 6.673161 5.661629 4.783690 2.450871 2.441073 0.000000 3.971642 7.631982 8.574123 7.686872 6.617457 5.682832 3.568819 3.562549 1.242569 0.000000 1.582462 4.224559 4.783427 4.334145 4.013681 3.863932 2.620028 2.503503 4.308275 5.550554 0.000000 3.794583 4.041275 4.136049 4.165922 4.444964 4.782873 4.570206 4.660459 6.522516 7.764696 2.231038 0.000000 3.738935 5.276747 5.463187 5.346444 5.512675 5.679230 4.854481 4.190231 6.384324 7.609394 2.237167 1.363841 0.000000 4.779279 3.956987 3.792503 4.099732 4.622385 5.153446 5.396931 5.724685 7.490095 8.727598 3.256233 1.085386 2.230343 0.000000 4.688520 6.257279 6.354881 6.302969 6.562324 6.759838 5.881416 4.926793 7.242580 8.443369 3.264473 2.230336 1.085158 2.783755 0.000000 2.682933 3.215452 3.608577 3.387809 3.330384 3.506276 3.244370 3.813380 5.354346 6.585576 1.339596 1.375352 2.197541 2.161513 3.265985 0.000000 3.012794 2.202785 2.690819 2.484808 2.347752 2.650335 3.101270 4.339298 5.453388 6.637701 2.097747 2.145062 3.193793 2.557852 4.239000 1.030885 0.000000 2.548615 5.324044 5.740729 5.388905 5.264336 5.190950 3.830898 2.823334 5.080903 6.289999 1.341275 2.185928 1.372961 3.255380 2.165773 2.137662 3.130860 0.000000 2.690151 6.221215 6.698745 6.261433 6.045644 5.848098 4.100682 2.412921 4.836050 5.975241 2.039249 3.188031 2.175206 4.241370 2.626792 3.096939 4.045050 1.019966 0.000000 4.573481 2.346674 2.629631 3.322772 1.335087 2.065858 3.773965 5.920441 5.969194 6.871282 4.502810 4.913150 5.930939 5.069136 6.944051 3.885697 3.032653 5.688181 6.434279 0.000000 4.485319 3.600418 4.029907 4.441099 2.336950 2.458708 3.499450 5.672555 5.282261 6.027652 4.842021 5.748616 6.554271 6.098303 7.577274 4.595920 3.902582 6.050655 6.623932 1.415015 0.000000 5.185294 4.368138 4.578784 5.311638 3.230977 3.521520 4.351534 6.275051 5.955432 6.652751 5.457985 6.223781 6.993177 6.522220 7.955473 5.202365 4.593219 6.554129 7.107213 2.025922 1.096414 0.000000 5.084513 3.974680 4.499594 4.692278 2.701781 2.592385 3.886107 6.244816 5.459466 6.040013 5.620464 6.623005 7.452701 6.960975 8.502139 5.406852 4.638544 6.891091 7.433765 2.081933 1.102688 1.788607 0.000000 3.536916 3.892486 4.475510 4.596601 2.611904 2.405301 2.575069 4.637141 4.242981 5.040104 4.111690 5.375122 5.996468 5.907234 7.022232 4.145339 3.628728 5.311268 5.773912 2.079901 1.100763 1.800155 1.795957 0.000000 2.300765 5.265142 6.203126 5.380772 4.260441 3.349304 1.306738 2.823357 1.463646 2.372062 3.773427 5.836762 5.998733 6.693335 6.979115 4.534805 4.399156 4.849106 4.905952 4.617363 3.999281 4.803641 4.132747 3.033381 0.000000 3.331812 5.398042 6.358258 5.533844 4.287066 3.304581 2.094926 3.923302 2.175060 2.595732 4.705814 6.639464 6.942796 7.409553 7.956414 5.288029 4.967587 5.861914 5.982802 4.591226 3.815021 4.647825 3.655561 3.019378 1.103039 0.000000 2.311512 6.887926 7.726109 6.929146 6.114288 5.377500 2.838197 1.303095 1.464923 2.375139 3.699025 5.906426 5.492318 6.952835 6.221105 4.947618 5.320724 4.126389 3.663762 6.445217 5.947475 6.553409 6.348924 4.865370 2.474683 3.456037 0.000000 3.342218 7.978633 8.806592 7.998369 7.215431 6.474769 3.937851 2.094248 2.180229 2.606645 4.597097 6.741845 6.159604 7.812385 6.759851 5.897121 6.350714 4.790309 4.134793 7.517111 6.966065 7.513191 7.354662 5.872652 3.458095 4.338062 1.102405 0.000000 C9H12BN4O2(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 0 206.93289999999996 AuxInfo=1/0/N:12,13,25,27,9,11,1,16,18,7,8,10;2,21,5,20/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3/rA:28nBC3HHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.8815,-.6989,.0705;-3.1386,1.5124,1.2087;-4.1318,1.4527,.7567;-2.9999,1.1789,2.2377;-2.1158,2.091,.5593;-1.1126,2.1487,1.0015;.8754,.6958,.3602;2.0311,-1.5121,-.1807;3.314,.5338,.1762;4.4186,1.1006,.226;-.4668,-1.5232,-.0133;-2.5607,-2.2933,-.022;-1.7383,-3.3358,-.3335;-3.6405,-2.246,.0771;-1.9617,-4.3735,-.5588;-1.7531,-1.1964,.1687;-2.0765,-.2528,.4289;-.4624,-2.8291,-.3191;.4304,-3.29,-.4951;-2.2331,2.5641,-.6836;-1.0643,3.1179,-1.2576;-1.3061,3.3616,-2.2988;-.7682,4.0426,-.7349;-.2309,2.3997,-1.2222;2.0579,1.2502,.4031;2.1644,2.3275,.6147;3.1767,-.894,-.1214;4.1205,-1.4349,-.3004; 0.5554395 0.3990156 0.2485906 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= 298 298 298 298 298 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -743.685556321132 -743.685556321 1 0.7783 7.364791828988e+02 -3.766343422316e+03 1.268659652470e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572676506 LenY= 1572586065 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. 0.7783 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8450 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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= 84 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.99D-14 1.15D-09 XBig12= 2.16D+02 7.50D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.99D-14 1.15D-09 XBig12= 2.62D+01 7.97D-01. 84 vectors produced by pass 2 Test12= 2.99D-14 1.15D-09 XBig12= 1.87D+00 3.42D-01. 84 vectors produced by pass 3 Test12= 2.99D-14 1.15D-09 XBig12= 4.23D-02 2.59D-02. 84 vectors produced by pass 4 Test12= 2.99D-14 1.15D-09 XBig12= 4.62D-04 3.25D-03. 84 vectors produced by pass 5 Test12= 2.99D-14 1.15D-09 XBig12= 4.90D-06 3.19D-04. 84 vectors produced by pass 6 Test12= 2.99D-14 1.15D-09 XBig12= 4.23D-08 2.32D-05. 54 vectors produced by pass 7 Test12= 2.99D-14 1.15D-09 XBig12= 3.39D-10 1.91D-06. 18 vectors produced by pass 8 Test12= 2.99D-14 1.15D-09 XBig12= 3.22D-12 1.75D-07. 3 vectors produced by pass 9 Test12= 2.99D-14 1.15D-09 XBig12= 3.30D-14 1.59D-08. 1 vectors produced by pass 10 Test12= 2.99D-14 1.15D-09 XBig12= 3.36D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 664 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.078 34.012 161.953 -7.375 5.285 88.159 207.424 30.038 168.280 -8.367 6.498 103.950 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 B C H H C H N N C O C C C H H N H N H O C H H H C H C H 11 13 1 1 13 1 14 14 13 17 13 13 13 1 1 14 1 14 1 17 13 1 1 1 13 1 13 1 0.03325 -0.00004 0.00000 0.00000 0.00004 -0.00000 -0.03023 -0.03079 -0.03998 0.14151 -0.02293 0.00005 -0.00086 -0.00022 -0.00015 0.01209 -0.00062 0.01388 -0.00070 0.00001 -0.00029 -0.00000 0.00001 0.00003 0.03873 -0.00373 0.03615 -0.00351 47.68697 -0.04896 0.00606 0.00648 0.04972 -0.00425 -9.76863 -9.94702 -44.94344 -85.78226 -25.77475 0.05777 -0.96495 -0.96519 -0.67170 3.90743 -2.76443 4.48357 -3.14718 -0.00860 -0.32533 -0.01464 0.05878 0.15480 43.54482 -16.69164 40.64138 -15.67543 17.01590 -0.01747 0.00216 0.00231 0.01774 -0.00152 -3.48569 -3.54934 -16.03694 -30.60924 -9.19707 0.02061 -0.34432 -0.34440 -0.23968 1.39427 -0.98642 1.59985 -1.12299 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-0.084690 -0.031317 1.426567 -0.024768 0.012088 0.007688 -0.000897 -0.000867 0.077648 -0.002052 0.086436 -0.002773 -0.000834 -0.000706 -0.000384 -0.000832 -0.001482 0.247244 -0.003511 0.229334 -0.003725 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 0.001045 -0.000581 -0.000436 -0.000453 -0.000938 -0.001329 0.003222 0.007979 0.018598 -0.032146 0.002423 0.000440 0.001016 0.000203 0.001049 -0.001536 -0.002542 -0.000102 -0.002164 -0.000860 -0.000883 -0.000721 -0.001113 -0.001595 -0.008723 -0.002587 -0.009637 -0.015472 0.016043 -0.000339 -0.000154 -0.000635 -0.000144 -0.000583 -0.007986 -0.007960 0.000485 0.139506 -0.003341 0.001736 0.000946 -0.000218 0.000204 0.010915 -0.000760 0.010550 -0.000857 0.000329 0.000526 0.000599 0.000287 0.001326 0.021700 0.000072 0.021656 -0.003905 -0.048031 0.000181 0.000081 0.000341 0.000148 0.000508 0.022148 0.027667 0.005848 -0.464430 0.007966 -0.004519 -0.003008 -0.000120 0.000489 -0.028894 0.001292 -0.032489 0.000948 -0.000215 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -743.6855563 0.778347 0. 0.750493 1.252E-9 6.257E-6 0.2187553 0.234885 -743.4506714 -743.4497272 -743.5143658 7.045466,-10.2321243,3.1866583,10.3182548,-5.8690818,0.1730305 C01 [X(C9H12B1N4O2)] 3.0180317 -1.7226594 -0.6410028 0.4994471 -0.1425139 -0.0663508 -0.207707 0.2990382 0.0325156 -0.0298498 -0.0063299 0.1807717 -0.7193497 -0.265736 0.0111613 -0.0840492 -0.1829613 0.2220611 0.0512731 0.2390891 -0.4229212 0.0822053 0.0620439 -0.0494477 0.0718277 0.0224276 -0.0602983 -0.0333159 -0.1005763 0.122544 0.0693179 0.0248607 -0.0467584 -0.0011478 0.0306174 -0.0745254 -0.0727179 -0.0825213 0.0875659 1.0122593 0.1621732 0.4384973 0.5689987 0.333177 0.4224294 0.8390202 0.3546072 0.393925 0.0345696 0.0752619 -0.0145833 -0.0049795 0.1182696 -0.1115353 -0.0392779 -0.1128738 0.147806 -0.5255427 0.4521871 -0.2334344 -0.0162828 -0.7858715 0.2693945 0.0858244 -0.035934 -0.3771399 -0.7607275 -0.1006494 0.2920453 0.3652451 -0.4624206 -0.1435212 -0.0429075 0.1297197 -0.4260748 0.7669543 -0.4927138 0.0557069 -0.5228942 0.2295014 0.3173651 0.0841163 0.3088612 -0.0181902 -1.1379917 0.5155174 0.0725913 0.5069559 -0.6627074 -0.0868949 0.0624076 -0.083124 -0.349049 0.5509913 -0.2704418 -0.0543002 -0.1732061 0.4505154 -0.111254 -0.096805 -0.0860088 0.2582268 -0.0996347 0.2616988 -0.1685937 -0.0910671 -0.0038908 -0.0120153 0.0770625 -0.2176829 0.0181918 -0.1051417 -0.0914476 0.0793482 0.1798408 -0.032124 -0.1548782 -0.1346639 0.0129657 -0.0130499 0.1103463 0.0250964 0.0205652 0.0332785 0.1115663 0.0273269 0.0072995 0.0298914 0.1365989 0.0968582 0.0220435 0.0305529 0.0169781 0.1170381 0.0359592 0.0333117 0.0347713 0.1315504 -0.2147598 -0.2692495 0.242805 0.0685547 -0.5638441 0.2293427 0.0080449 0.4829705 -0.4746831 0.2154196 0.2495884 -0.2030544 0.1938638 0.5198302 -0.2685457 -0.2122091 -0.4038871 0.5566255 -0.3072968 0.1038797 -0.0066016 -0.2094707 -0.3283037 0.2222849 0.2423456 0.0590889 -0.346502 0.3189072 -0.0147511 -0.0223773 -0.0077035 0.3258921 -0.0351296 -0.0290529 -0.0356903 0.30977 -1.2475218 -0.06464 -0.4690358 -0.5393407 -0.5499753 -0.3234975 -0.8798525 -0.1986289 -0.6866701 0.9360097 -0.0102609 0.2548129 -0.1600894 0.2371731 -0.0708298 0.2168604 -0.0271966 0.3866276 0.0012446 -0.0042676 -0.0398338 -0.05463 -0.023738 -0.0794157 -0.0743273 -0.070377 -0.0043875 -0.1093654 -0.0084364 0.002738 0.0581149 0.0652642 0.0138576 0.1166061 0.0121621 -0.0690587 -0.0304828 -0.0002718 -0.019822 0.0834724 0.0589049 0.0572375 -0.0022602 0.0640541 0.0074791 0.357509 -0.4603378 0.09961 0.3233503 0.3088678 -0.3779835 -0.4192132 0.0370757 0.2312263 -0.0944486 -0.0251635 0.1053515 -0.0374733 0.0510361 0.0278125 0.1009911 0.0179886 -0.0163493 0.2685752 0.2028087 -0.2812318 -0.4174812 0.4304189 -0.0598859 0.1677564 -0.4125857 0.2257442 0.0316487 0.0637212 -0.0303606 0.0570416 -0.1137016 0.0926235 -0.0264666 0.0901714 0.0094224 199.9933431|-44.1859467|148.0539551|-17.7393984|-22.3229876|109.1417224 -0.000000105 -0.000004726 -0.000000802 -0.000005431 -0.000017316 0.000002725 -0.000003938 -0.000002027 -0.000002474 0.000002916 0.000019434 0.000005796 0.000011283 0.000011297 -0.000001559 -0.000003521 -0.000004914 0.000006478 -0.000003469 0.000009001 -0.000001707 -0.000002342 -0.000000307 0.000001649 -0.000002417 0.000002792 -0.000003424 0.000000279 -0.000000482 -0.000001333 0.000000611 -0.000000850 0.000001836 0.000001694 -0.000001095 0.000000851 0.000000325 -0.000000037 0.000001136 -0.000000227 -0.000000160 0.000003073 0.000000213 -0.000001772 -0.000000267 -0.000004167 0.000002991 0.000002433 -0.000002733 -0.000008861 -0.000007144 0.000004663 0.000000578 0.000000132 -0.000001145 0.000000080 -0.000000090 0.000013244 -0.000006975 0.000004238 -0.000031268 0.000012754 0.000007957 0.000000438 0.000000705 -0.000004962 0.000006119 -0.000005963 -0.000000939 0.000008228 -0.000003431 -0.000007638 0.000009618 0.000000511 0.000000725 -0.000001624 0.000000349 -0.000001897 0.000001866 -0.000000872 -0.000002771 0.000000891 -0.000000705 -0.000002025 206.93289999999996 AuxInfo=1/0/N:12,13,25,27,9,11,1,16,18,7,8,10;2,21,5,20/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3/rA:28nBC3HHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.7211,.9977,-.1059;1.6733,-2.7367,2.6318;2.1524,-3.6884,2.3891;2.156,-2.0617,3.3393;.4521,-2.4363,2.1617;-.0341,-1.4795,2.3932;-.2539,.4941,.8023;.6091,2.1756,-.9096;-1.5809,2.4435,.1348;-2.6312,3.0978,.2489;2.0973,.2484,-.3274;3.8812,-1.0914,-.3264;4.1136,-.0987,-1.2322;4.4927,-1.9367,-.027;4.9666,.0896,-1.876;2.6383,-.852,.2118;2.1805,-1.4224,.9383;3.0007,.7049,-1.2074;2.7891,1.552,-1.7348;-.2133,-3.2424,1.3311;-1.4767,-2.7836,.8887;-1.8354,-3.5064,.1464;-2.1962,-2.7433,1.7234;-1.3946,-1.7848,.4333;-1.3413,1.2134,.8908;-2.1617,.9085,1.5621;-.5009,2.8438,-.7704;-.6815,3.7658,-1.3471; Gaussian 16 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C9H12BN4O2)] 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 0 206.93289999999996 AuxInfo=1/0/N:12,13,25,27,9,11,1,16,18,7,8,10;2,21,5,20/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3/rA:28nBC3HHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.7211,.9977,-.1059;1.6733,-2.7367,2.6318;2.1524,-3.6884,2.3891;2.156,-2.0617,3.3393;.4521,-2.4363,2.1617;-.0341,-1.4795,2.3932;-.2539,.4941,.8023;.6091,2.1756,-.9096;-1.581,2.4435,.1348;-2.6312,3.0978,.2489;2.0973,.2484,-.3274;3.8812,-1.0914,-.3264;4.1136,-.0987,-1.2322;4.4927,-1.9367,-.027;4.9666,.0896,-1.876;2.6383,-.852,.2118;2.1805,-1.4224,.9383;3.0007,.7049,-1.2074;2.7891,1.552,-1.7348;-.2133,-3.2424,1.3311;-1.4767,-2.7836,.8887;-1.8354,-3.5064,.1464;-2.1962,-2.7433,1.7234;-1.3946,-1.7848,.4333;-1.3413,1.2134,.8908;-2.1617,.9085,1.5621;-.5009,2.8438,-.7704;-.6815,3.7658,-1.3471; chk=19_adduct_OMe_neutro.chk Mem=12000MB 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 11 12 1 1 12 1 14 14 12 16 12 12 12 1 1 14 1 14 1 16 12 1 1 1 12 1 12 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 1 1 2 1 2 1 0 0 1 1 1 0 1 0 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "19_adduct_OMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 756 A 664 A 664 1020 756 58 57 1017.5358565574 28 28 28 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 -0.0168259315 0.000000 4.727234 0.000000 5.498491 1.092848 0.000000 4.825782 1.090530 1.883975 0.000000 4.123889 1.342612 2.123849 2.104885 0.000000 3.598950 2.133659 3.108060 2.455734 1.097858 0.000000 1.424467 4.183197 5.079585 4.333192 3.306599 2.544529 0.000000 1.430358 6.148490 6.902897 6.196851 5.543165 4.968107 2.550042 0.000000 2.729085 6.607535 7.524690 6.673161 5.661629 4.783690 2.450871 2.441073 0.000000 3.971642 7.631982 8.574123 7.686872 6.617457 5.682832 3.568819 3.562549 1.242569 0.000000 1.582462 4.224559 4.783427 4.334145 4.013681 3.863932 2.620028 2.503503 4.308275 5.550554 0.000000 3.794583 4.041275 4.136049 4.165922 4.444964 4.782873 4.570206 4.660459 6.522516 7.764696 2.231038 0.000000 3.738935 5.276747 5.463187 5.346444 5.512675 5.679230 4.854481 4.190231 6.384324 7.609394 2.237167 1.363841 0.000000 4.779279 3.956987 3.792503 4.099732 4.622385 5.153446 5.396931 5.724685 7.490095 8.727598 3.256233 1.085386 2.230343 0.000000 4.688520 6.257279 6.354881 6.302969 6.562324 6.759838 5.881416 4.926793 7.242580 8.443369 3.264473 2.230336 1.085158 2.783755 0.000000 2.682933 3.215452 3.608577 3.387809 3.330384 3.506276 3.244370 3.813380 5.354346 6.585576 1.339596 1.375352 2.197541 2.161513 3.265985 0.000000 3.012794 2.202785 2.690819 2.484808 2.347752 2.650335 3.101270 4.339298 5.453388 6.637701 2.097747 2.145062 3.193793 2.557852 4.239000 1.030885 0.000000 2.548615 5.324044 5.740729 5.388905 5.264336 5.190950 3.830898 2.823334 5.080903 6.289999 1.341275 2.185928 1.372961 3.255380 2.165773 2.137662 3.130860 0.000000 2.690151 6.221215 6.698745 6.261433 6.045644 5.848098 4.100682 2.412921 4.836050 5.975241 2.039249 3.188031 2.175206 4.241370 2.626792 3.096939 4.045050 1.019966 0.000000 4.573481 2.346674 2.629631 3.322772 1.335087 2.065858 3.773965 5.920441 5.969194 6.871282 4.502810 4.913150 5.930939 5.069136 6.944051 3.885697 3.032653 5.688181 6.434279 0.000000 4.485319 3.600418 4.029907 4.441099 2.336950 2.458708 3.499450 5.672555 5.282261 6.027652 4.842021 5.748616 6.554271 6.098303 7.577274 4.595920 3.902582 6.050655 6.623932 1.415015 0.000000 5.185294 4.368138 4.578784 5.311638 3.230977 3.521520 4.351534 6.275051 5.955432 6.652751 5.457985 6.223781 6.993177 6.522220 7.955473 5.202365 4.593219 6.554129 7.107213 2.025922 1.096414 0.000000 5.084513 3.974680 4.499594 4.692278 2.701781 2.592385 3.886107 6.244816 5.459466 6.040013 5.620464 6.623005 7.452701 6.960975 8.502139 5.406852 4.638544 6.891091 7.433765 2.081933 1.102688 1.788607 0.000000 3.536916 3.892486 4.475510 4.596601 2.611904 2.405301 2.575069 4.637141 4.242981 5.040104 4.111690 5.375122 5.996468 5.907234 7.022232 4.145339 3.628728 5.311268 5.773912 2.079901 1.100763 1.800155 1.795957 0.000000 2.300765 5.265142 6.203126 5.380772 4.260441 3.349304 1.306738 2.823357 1.463646 2.372062 3.773427 5.836762 5.998733 6.693335 6.979115 4.534805 4.399156 4.849106 4.905952 4.617363 3.999281 4.803641 4.132747 3.033381 0.000000 3.331812 5.398042 6.358258 5.533844 4.287066 3.304581 2.094926 3.923302 2.175060 2.595732 4.705814 6.639464 6.942796 7.409553 7.956414 5.288029 4.967587 5.861914 5.982802 4.591226 3.815021 4.647825 3.655561 3.019378 1.103039 0.000000 2.311512 6.887926 7.726109 6.929146 6.114288 5.377500 2.838197 1.303095 1.464923 2.375139 3.699025 5.906426 5.492318 6.952835 6.221105 4.947618 5.320724 4.126389 3.663762 6.445217 5.947475 6.553409 6.348924 4.865370 2.474683 3.456037 0.000000 3.342218 7.978633 8.806592 7.998369 7.215431 6.474769 3.937851 2.094248 2.180229 2.606645 4.597097 6.741845 6.159604 7.812385 6.759851 5.897121 6.350714 4.790309 4.134793 7.517111 6.966065 7.513191 7.354662 5.872652 3.458095 4.338062 1.102405 0.000000 C9H12BN4O2(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 0 206.93289999999996 AuxInfo=1/0/N:12,13,25,27,9,11,1,16,18,7,8,10;2,21,5,20/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3/rA:28nBC3HHC3HN2N2C3O1C3C3C3HHNHNHOCHHHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s1;;s12;s12;s13;s11s12;s16;s11s13;s18;s5;s20;s21;s21;s21;s7s9;s25;s8s9;s27;/rC:.8815,-.6989,.0705;-3.1386,1.5124,1.2087;-4.1318,1.4527,.7567;-2.9999,1.1789,2.2377;-2.1158,2.091,.5593;-1.1126,2.1487,1.0015;.8754,.6958,.3602;2.0311,-1.5121,-.1807;3.314,.5338,.1762;4.4186,1.1006,.226;-.4668,-1.5232,-.0133;-2.5607,-2.2933,-.022;-1.7383,-3.3358,-.3335;-3.6405,-2.246,.0771;-1.9617,-4.3735,-.5588;-1.7531,-1.1964,.1687;-2.0765,-.2528,.4289;-.4624,-2.8291,-.3191;.4304,-3.29,-.4951;-2.2331,2.5641,-.6836;-1.0643,3.1179,-1.2576;-1.3061,3.3616,-2.2988;-.7682,4.0426,-.7349;-.2309,2.3997,-1.2222;2.0579,1.2502,.4031;2.1644,2.3275,.6147;3.1767,-.894,-.1214;4.1205,-1.4349,-.3004; 0.5554395 0.3990156 0.2485906 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= 746 746 746 746 746 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -744.121297907143 -744.311163277745 -0.189865370602 -744.507913877108 -0.196750599363 -744.508208031977 -0.000294154869 -744.508264176083 -0.000056144105 -744.508280937871 -0.000016761788 -744.508283383956 -0.000002446085 -744.508284701300 -0.000001317344 -744.508285281671 -0.000000580371 -744.508285428236 -0.000000146566 -744.508285458117 -0.000000029881 -744.508285466144 -0.000000008026 -744.508285468158 -0.000000002014 -744.508285468592 -0.000000000434 -744.508285468654 -0.000000000062 -744.508285469 15 0.7756 7.408219897930e+02 -3.772103912847e+03 1.269254606959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571704730 LenY= 1571132438 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. 0.7756 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 B C H H C H N N C O C C C H H N H N H O C H H H C H C H 11 13 1 1 13 1 14 14 13 17 13 13 13 1 1 14 1 14 1 17 13 1 1 1 13 1 13 1 0.00942 -0.00003 0.00000 0.00000 0.00003 -0.00000 -0.01469 -0.01501 -0.02725 0.04480 -0.01577 -0.00091 -0.00132 -0.00024 -0.00016 0.00513 -0.00061 0.00613 -0.00070 0.00001 -0.00023 -0.00000 0.00001 0.00002 0.00938 -0.00357 0.00868 -0.00336 13.51197 -0.03381 0.00573 0.00371 0.03087 -0.00639 -4.74680 -4.85116 -30.63221 -27.16026 -17.72757 -1.02812 -1.47872 -1.06256 -0.73362 1.65784 -2.72667 1.98038 -3.10772 -0.00543 -0.25614 -0.01574 0.05301 0.10438 10.54904 -15.96806 9.75716 -15.03764 4.82141 -0.01206 0.00204 0.00132 0.01101 -0.00228 -1.69378 -1.73102 -10.93033 -9.69146 -6.32564 -0.36686 -0.52764 -0.37915 -0.26177 0.59156 -0.97294 0.70665 -1.10891 -0.00194 -0.09140 -0.00562 0.01892 0.03724 3.76416 -5.69780 3.48160 -5.36580 4.50711 -0.01128 0.00191 0.00124 0.01030 -0.00213 -1.58336 -1.61817 -10.21781 -9.05969 -5.91328 -0.34294 -0.49325 -0.35443 -0.24471 0.55300 -0.90952 0.66058 -1.03662 -0.00181 -0.08544 -0.00525 0.01768 0.03482 3.51878 -5.32637 3.25464 -5.01602 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 -0.075995 0.000908 0.000728 0.000748 0.001130 0.001253 0.040353 0.037826 0.018139 -0.778963 0.016627 -0.006212 -0.004060 0.002226 -0.000683 -0.041965 -0.000123 -0.049555 0.002052 0.000854 0.000470 0.000272 0.000313 0.001046 -0.135169 -0.014835 -0.126591 0.003977 -0.072018 -0.000269 -0.000224 -0.000366 -0.000153 0.000112 0.025238 0.034568 -0.006588 -0.682564 0.010009 -0.006723 -0.003923 -0.001440 0.001455 -0.039287 0.002085 -0.041146 0.000669 0.000014 0.000226 0.000113 0.000525 0.000434 -0.113982 0.017945 -0.104681 -0.000572 0.148013 -0.000638 -0.000504 -0.000383 -0.000977 -0.001366 -0.065591 -0.072394 -0.011550 1.461527 -0.026636 0.012935 0.007982 -0.000786 -0.000772 0.081251 -0.001962 0.090702 -0.002722 -0.000869 -0.000696 -0.000385 -0.000838 -0.001479 0.249152 -0.003111 0.231272 -0.003405 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 0.000337 -0.000587 -0.000439 -0.000460 -0.000981 -0.001424 0.002505 0.007613 0.016625 -0.033682 0.002396 0.000422 0.001018 0.000141 0.001004 -0.001578 -0.002431 -0.000080 -0.001932 -0.000907 -0.000882 -0.000732 -0.001113 -0.001638 -0.009118 -0.002699 -0.009651 -0.015472 0.016181 -0.000346 -0.000157 -0.000648 -0.000164 -0.000616 -0.008133 -0.006811 0.002233 0.143344 -0.003576 0.001857 0.000969 -0.000222 0.000205 0.011422 -0.000727 0.011063 -0.000792 0.000337 0.000526 0.000602 0.000282 0.001316 0.021524 0.000070 0.021834 -0.003857 -0.048786 0.000177 0.000082 0.000343 0.000152 0.000540 0.018868 0.023657 -0.000330 -0.476117 0.008641 -0.004838 -0.003120 -0.000161 0.000467 -0.030179 0.001212 -0.034093 0.000926 -0.000213 -0.000448 -0.000551 -0.000314 -0.000987 -0.076658 0.004471 -0.075415 0.001736 -0.4546 0.8648 0.2133 0.8882 0.458 0.0357 0.0668 -0.2057 0.9763 -0.0842 -0.0752 0.1594 -14.421 -12.87 27.292 -5.146 -4.592 9.738 -4.81 -4.293 9.104 1 B 11 0.1292 -0.2116 0.9688 0.4088 0.9014 0.1424 0.9034 -0.3776 -0.203 -7.0E-4 -5.0E-4 0.0012 -0.097 -0.068 0.165 -0.035 -0.024 0.059 -0.032 -0.023 0.055 2 C 13 0.0613 -0.1754 0.9826 0.3779 0.9152 0.1398 0.9238 -0.3628 -0.1223 -5.0E-4 -4.0E-4 9.0E-4 -0.282 -0.21 0.492 -0.101 -0.075 0.175 -0.094 -0.07 0.164 3 H 1 0.2101 -0.5 0.8401 0.4829 0.8002 0.3555 0.8501 -0.331 -0.4096 -7.0E-4 -5.0E-4 0.0012 -0.4 -0.262 0.661 -0.143 -0.093 0.236 -0.133 -0.087 0.221 4 H 1 -0.0105 -0.1871 0.9823 0.4826 0.8594 0.1689 0.8758 -0.4759 -0.0813 -0.001 -7.0E-4 0.0017 -0.135 -0.09 0.225 -0.048 -0.032 0.08 -0.045 -0.03 0.075 5 C 13 0.0946 -0.2324 0.968 0.5847 0.8 0.1349 0.8057 -0.5532 -0.2116 -0.0016 -8.0E-4 0.0024 -0.83 -0.447 1.277 -0.296 -0.159 0.456 -0.277 -0.149 0.426 6 H 1 0.0765 -0.1957 0.9777 -0.0711 0.977 0.2011 0.9945 0.0849 -0.0608 -0.07 0.0289 0.0411 -2.7 1.116 1.584 -0.963 0.398 0.565 -0.901 0.372 0.528 7 N 14 0.0711 -0.2098 0.9752 0.738 -0.6466 -0.1929 0.671 0.7334 0.1088 -0.078 0.0329 0.045 -3.008 1.27 1.737 -1.073 0.453 0.62 -1.003 0.424 0.579 8 N 14 -0.4373 0.8381 0.3262 0.1053 -0.3126 0.944 0.8931 0.4471 0.0484 -0.0154 -0.0112 0.0266 -2.065 -1.502 3.567 -0.737 -0.536 1.273 -0.689 -0.501 1.19 9 C 13 0.889 0.4561 0.0399 -0.4536 0.8655 0.2127 0.0625 -0.2071 0.9763 -0.7898 -0.7819 1.5717 57.151 56.578 -113.728 20.393 20.188 -40.581 19.063 18.872 -37.936 10 O 17 0.0879 -0.221 0.9713 -0.2712 0.9329 0.2368 0.9585 0.2842 -0.022 -0.0289 0.0115 0.0174 -3.882 1.544 2.338 -1.385 0.551 0.834 -1.295 0.515 0.78 11 C 13 -0.4054 0.8828 0.2375 0.9103 0.4136 0.0164 0.0837 -0.2228 0.9713 -0.0082 -0.006 0.0142 -1.103 -0.803 1.906 -0.394 -0.287 0.68 -0.368 -0.268 0.636 12 C 13 -0.6171 0.7563 0.217 0.785 0.6109 0.103 0.0547 -0.2339 0.9707 -0.0056 -0.0031 0.0088 -0.758 -0.421 1.179 -0.27 -0.15 0.421 -0.253 -0.141 0.393 13 C 13 -0.0239 0.9756 0.218 0.0823 -0.2154 0.973 0.9963 0.0412 -0.0751 -0.0015 -8.0E-4 0.0022 -0.79 -0.41 1.2 -0.282 -0.146 0.428 -0.263 -0.137 0.4 14 H 1 0.9318 -0.3527 -0.0864 0.014 -0.2029 0.9791 0.3628 0.9135 0.1841 -0.0011 -9.0E-4 0.0019 -0.577 -0.462 1.039 -0.206 -0.165 0.371 -0.193 -0.154 0.347 15 H 1 -0.2764 0.9296 0.2439 0.9571 0.2892 -0.0178 0.0871 -0.2285 0.9696 -0.0467 -0.0427 0.0894 -1.802 -1.645 3.448 -0.643 -0.587 1.23 -0.601 -0.549 1.15 16 N 14 0.0648 -0.2323 0.9705 0.8484 0.5248 0.069 -0.5253 0.8189 0.2311 -0.0023 -0.0017 0.004 -1.228 -0.9 2.127 -0.438 -0.321 0.759 -0.409 -0.3 0.71 17 H 1 0.764 -0.6118 -0.2047 0.6411 0.7554 0.1352 0.0719 -0.2346 0.9694 -0.0525 -0.0473 0.0998 -2.023 -1.825 3.848 -0.722 -0.651 1.373 -0.675 -0.609 1.284 18 N 14 0.0734 -0.2087 0.9752 0.6004 0.79 0.1239 0.7963 -0.5764 -0.1832 -0.003 -7.0E-4 0.0036 -1.59 -0.349 1.939 -0.567 -0.125 0.692 -0.53 -0.116 0.647 19 H 1 -0.143 0.0845 0.9861 0.5375 0.8432 0.0057 0.831 -0.5309 0.166 -9.0E-4 -6.0E-4 0.0015 0.068 0.041 -0.109 0.024 0.015 -0.039 0.023 0.014 -0.036 20 O 17 -0.2433 0.1855 0.952 0.6513 0.7586 0.0187 0.7188 -0.6246 0.3054 -9.0E-4 -5.0E-4 0.0015 -0.123 -0.073 0.196 -0.044 -0.026 0.07 -0.041 -0.024 0.065 21 C 13 -0.2987 0.3134 0.9014 0.6795 0.733 -0.0296 0.6701 -0.6037 0.4319 -8.0E-4 -5.0E-4 0.0013 -0.414 -0.29 0.704 -0.148 -0.103 0.251 -0.138 -0.097 0.235 22 H 1 -0.1039 0.1352 0.9853 0.7415 0.6708 -0.0139 -0.6628 0.7292 -0.17 -9.0E-4 -7.0E-4 0.0016 -0.486 -0.373 0.859 -0.173 -0.133 0.307 -0.162 -0.125 0.287 23 H 1 -0.3058 0.1684 0.9371 0.615 0.7863 0.0593 0.7269 -0.5944 0.344 -0.0021 -9.0E-4 0.003 -1.113 -0.492 1.605 -0.397 -0.176 0.573 -0.371 -0.164 0.535 24 H 1 0.8928 0.4488 0.0391 -0.4468 0.8713 0.203 0.057 -0.1988 0.9784 -0.1388 -0.1272 0.266 -18.627 -17.065 35.692 -6.647 -6.089 12.736 -6.213 -5.692 11.906 25 C 13 0.9955 0.0865 -0.0382 0.0543 -0.193 0.9797 -0.0774 0.9774 0.1968 -0.0151 -0.004 0.0191 -8.042 -2.128 10.169 -2.869 -0.759 3.629 -2.682 -0.71 3.392 26 H 1 0.8917 0.4509 0.0402 -0.4484 0.8676 0.2151 0.0621 -0.2098 0.9758 -0.1305 -0.1184 0.2489 -17.51 -15.887 33.397 -6.248 -5.669 11.917 -5.841 -5.299 11.14 27 C 13 PT4635.100S 2024-09-24T18:01:30.000 -19.29263 -19.20869 -14.53565 -14.53249 -14.39672 -14.39625 -10.38186 -10.37062 -10.36898 -10.35540 -10.33690 -10.32539 -10.31570 -10.31450 -10.28103 -6.83676 -1.18951 -1.18611 -1.10792 -1.05142 -1.00528 -0.95459 -0.91019 -0.88142 -0.79386 -0.78634 -0.77809 -0.76029 -0.70674 -0.70223 -0.68262 -0.64299 -0.62022 -0.61189 -0.59272 -0.58204 -0.57077 -0.56743 -0.56385 -0.56100 -0.54973 -0.50379 -0.49941 -0.49881 -0.48214 -0.47774 -0.45101 -0.44864 -0.44525 -0.43032 -0.42621 -0.38480 -0.37262 -0.37199 -0.35585 -0.32356 -0.27987 -0.24517 0.01843 0.04366 0.05813 0.06803 0.09393 0.11476 0.12029 0.13175 0.13539 0.13976 0.14641 0.15303 0.16256 0.16813 0.17875 0.18273 0.18909 0.19340 0.19626 0.20685 0.21917 0.22156 0.23172 0.23605 0.24077 0.24905 0.25722 0.27089 0.27728 0.28017 0.28435 0.29598 0.30596 0.30975 0.31064 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2.68573 2.70104 2.70402 2.71140 2.73662 2.74444 2.75656 2.76904 2.78241 2.78847 2.79367 2.80018 2.80826 2.82748 2.83422 2.84117 2.85374 2.86801 2.88069 2.88403 2.89880 2.91249 2.92748 2.93700 2.94577 2.95107 2.96254 2.96804 2.97332 2.98203 2.99057 2.99931 3.01621 3.02618 3.02865 3.03624 3.04597 3.04967 3.05890 3.06628 3.06928 3.07840 3.09053 3.10104 3.10784 3.11870 3.12490 3.12824 3.14055 3.15243 3.16758 3.17657 3.18153 3.18961 3.19423 3.20039 3.20763 3.21163 3.21376 3.22367 3.22996 3.23321 3.25372 3.25810 3.27863 3.28094 3.28676 3.29587 3.30095 3.31916 3.33313 3.33487 3.33955 3.35453 3.35942 3.37991 3.38994 3.40046 3.40528 3.41441 3.41807 3.42873 3.43348 3.45180 3.45976 3.47001 3.47750 3.48271 3.49499 3.51558 3.52688 3.53434 3.53605 3.54011 3.55350 3.55962 3.56934 3.58532 3.59130 3.61861 3.62753 3.64048 3.64367 3.65194 3.66208 3.67180 3.67324 3.68398 3.68429 3.70667 3.71225 3.73277 3.73799 3.74998 3.76315 3.77410 3.78261 3.79092 3.80735 3.81980 3.82253 3.83197 3.83797 3.86517 3.86832 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-09-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-744.5082855 S2=0.775649 S2-1=0. S2A=0.75041 RMSD=9.608e-09 Dipole=3.1039568,-1.8402525,-0.6131627 Quadrupole=6.6186559,-9.9892576,3.3706017,10.6273188,-5.8462359,-0.0514023 PG=C01 [X(C9H12B1N4O2)] 0 0.721144133 0.9977279335 -0.1058510214 0 1.6733229485 -2.7366543648 2.6317550176 0 2.1524008545 -3.688446661 2.3890792184 0 2.1560223772 -2.0616819608 3.339334617 0 0.4520866728 -2.4362640633 2.1616956105 0 -0.0340824215 -1.4795310964 2.3932009896 0 -0.2539234509 0.4941259476 0.8022975183 0 0.6090855447 2.1755748084 -0.9096193333 0 -1.5809498971 2.4435355861 0.1347851914 0 -2.6311728201 3.0977500339 0.2488602006 0 2.0972545567 0.2484364812 -0.3273683988 0 3.8811720396 -1.0914017588 -0.3263604927 0 4.1136119941 -0.0986868462 -1.2322029551 0 4.4926937342 -1.9366711544 -0.0269898751 0 4.9666086645 0.08959083 -1.8760322519 0 2.6383265198 -0.8520369002 0.2118135336 0 2.1804727846 -1.4224068191 0.9382932416 0 3.0006906491 0.7049366567 -1.2073849959 0 2.7890919938 1.5519517595 -1.7347583421 0 -0.2133409413 -3.2423832136 1.3311331605 0 -1.4766874683 -2.7836068524 0.8887004194 0 -1.835424119 -3.5064452783 0.1464493044 0 -2.1961559784 -2.7433421056 1.7233647022 0 -1.3946223666 -1.7848281372 0.4333041986 0 -1.341307894 1.2133811111 0.8907952211 0 -2.1617230996 0.9084975615 1.5621071082 0 -0.5009318722 2.8438067761 -0.7703900728 0 -0.6815017379 3.7658192067 -1.3470915538