Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 64 65 312 (5D, 7F) def2SVP 84 84 C1[X(C10H12BN4O3)] C1[X(C10H12BN4O3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 234.94299999999993 0 2 AuxInfo=1/0/N:19,20,27,29,9,18,1,23,25,7,8,10;2,14,5,11,12,13/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;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:1.2985,.5321,-.0692;-.6879,-2.0782,.0716;-.6633,-1.6429,1.0724;.2134,-2.5844,-.2819;-1.7543,-1.9456,-.7185;-1.768,-2.335,-1.7393;.5731,.7738,1.1573;.7923,.8695,-1.3784;-1.1877,1.7385,-.2369;-2.3251,2.2709,-.3174;-2.9983,-1.2297,-.3387;-3.9318,-1.0751,-1.0889;-2.9819,-.7929,.9238;-4.0084,.109,1.3052;-3.8072,1.0917,.8491;-4.9943,-.2644,.992;-3.9574,.1824,2.3987;2.6799,-.2699,.0199;4.7699,-.5355,.8708;4.8886,-.4759,-.4708;5.5455,-.7202,1.6128;5.7836,-.6011,-1.0787;3.488,-.0734,1.2257;3.0587,-.4366,2.0673;3.6855,.0249,-1.0031;3.4124,-.2578,-1.9359;-.5846,1.3539,1.0318;-1.1984,1.5769,1.9264;-.3782,1.4349,-1.411;-.8426,1.7149,-2.3763; /usr/local/CompChem/Gaussian/g16/g16 Output=19_adduct_COOMe_neutro.log chk=19_adduct_COOMe_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 29 30 11 12 1 1 12 1 14 14 12 16 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 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 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 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 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 5 5 7 8 9 9 9 10 11 11 13 14 14 14 18 18 19 19 19 20 20 23 25 27 29 7 8 18 3 4 5 6 11 27 29 10 27 29 15 12 13 14 15 16 17 23 25 20 21 23 22 25 24 26 28 30 1.4453 1.4436 1.5998 1.0916 1.0925 1.3338 1.0926 1.4847 1.301 1.3003 1.2584 1.4564 1.458 2.2244 1.2075 1.3361 1.4187 1.1019 1.0998 1.0972 1.4648 1.4645 1.3482 1.0892 1.4081 1.0892 1.4077 1.0122 1.0122 1.1076 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 7 8 3 3 4 2 2 6 1 1 10 10 27 9 5 5 12 11 13 13 13 15 15 16 10 1 1 23 20 20 21 19 19 22 18 18 19 18 18 20 7 7 9 8 8 9 1 1 1 2 2 2 5 5 5 7 8 9 9 9 10 11 11 11 13 14 14 14 14 14 14 15 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 29 29 29 8 18 18 4 5 5 6 11 11 27 29 27 29 29 15 12 13 13 14 15 16 17 16 17 17 14 23 25 25 21 23 23 22 25 25 19 24 24 20 26 26 9 28 28 9 30 30 123.677 118.0283 118.0658 117.5647 121.4383 120.9247 121.8802 124.4892 113.5938 116.0599 116.1014 122.7977 122.5759 114.6172 110.1465 123.4087 112.8982 123.6868 116.9378 108.8804 110.867 106.0716 110.4039 110.1433 110.3784 144.2428 117.0658 116.939 99.743 128.5172 108.4512 122.1539 128.5113 108.4671 122.1542 104.5184 113.7212 118.5536 104.542 113.7209 118.6613 124.7698 120.3252 114.8981 124.7605 120.6201 114.6155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 8 18 7 18 7 7 8 8 3 3 4 4 2 2 6 6 1 1 1 1 27 29 10 10 29 29 10 10 27 27 9 5 12 11 11 11 13 16 17 1 1 25 25 1 1 23 23 21 21 23 23 20 20 21 21 19 19 22 22 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 11 11 13 13 13 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 7 7 8 8 18 18 18 18 5 5 5 5 11 11 11 11 27 27 29 29 10 10 27 27 27 27 29 29 29 29 15 13 13 14 14 14 15 15 15 23 23 23 23 25 25 25 25 20 20 20 20 23 23 23 23 25 25 25 25 27 27 29 29 23 25 23 25 6 11 6 11 12 13 12 13 9 28 9 30 15 15 7 28 7 28 8 30 8 30 14 14 14 15 16 17 10 10 10 19 24 19 24 20 26 20 26 22 25 22 25 18 24 18 24 18 26 18 26 -1.4204 -175.8077 0.8255 175.2108 -33.1783 -151.3972 152.1139 33.8951 176.8868 -0.7627 0.0542 -177.5953 176.9123 -3.9762 -0.9098 178.2017 1.2802 -179.7229 -0.0671 -179.3126 -49.9793 128.8597 178.3206 -0.7248 -0.6033 -179.6487 -178.9992 0.2867 -0.0726 179.2132 -19.1537 168.6967 -12.1947 -73.1916 48.4561 168.3003 -7.1249 -129.054 108.7933 -162.5715 66.6526 -35.4189 -166.1947 162.6474 -66.4169 35.4097 166.3454 0.0355 -169.327 169.3349 -0.0275 23.2057 151.0863 -166.6749 -38.7944 -23.1688 -151.1513 166.6545 38.6721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 330 A 312 A 534 330 1251.1298072199 30 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 117 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00172 0.00344 0.00851 0.00904 0.00954 0.01048 0.01188 0.01618 0.01914 0.02000 0.02056 0.02145 0.02364 0.02385 0.02547 0.02710 0.02978 0.03013 0.03347 0.03592 0.03813 0.05266 0.05443 0.07212 0.07896 0.09230 0.10467 0.11286 0.12450 0.13690 0.14104 0.15723 0.15899 0.15966 0.16000 0.16023 0.16186 0.16412 0.18718 0.20260 0.20471 0.21371 0.22268 0.22688 0.23335 0.23973 0.24799 0.25272 0.26275 0.28007 0.29351 0.30970 0.32451 0.32833 0.33160 0.33551 0.33905 0.34106 0.34552 0.34581 0.34642 0.34902 0.34913 0.35103 0.36393 0.37859 0.38182 0.41005 0.41194 0.42132 0.44168 0.45566 0.48048 0.51398 0.56860 0.59070 0.60458 0.61849 0.66389 0.68619 0.81521 1.01533 6.56967 -1.65728256e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.70153 2.69090 2.98729 2.06389 2.06374 2.51830 2.06430 2.79828 2.46307 2.46504 2.34911 2.77022 2.76458 10.03975 2.30551 2.49473 2.68144 2.07823 2.07656 2.06964 2.53596 2.52957 2.57883 2.05066 2.59527 2.05109 2.59649 1.92454 1.96646 2.08385 2.08516 2.20585 1.98326 2.09402 2.05861 2.11170 2.11283 2.12749 2.16379 1.99191 2.01054 2.01080 2.13531 2.13601 2.01187 0.79462 2.14907 1.99111 2.14139 2.03438 1.90634 1.93647 1.85291 1.91304 1.92693 1.92745 2.01942 2.13443 2.29731 1.85141 2.28512 1.84945 2.14861 2.27897 1.86579 2.13843 1.93360 2.08574 2.26383 1.92452 2.13498 2.22368 2.16252 2.10787 2.01279 2.16473 2.09850 2.01995 0.00545 -3.12523 -0.01115 3.11891 -0.01157 3.12035 3.14016 -0.01111 3.13380 -0.00987 0.00296 -3.14071 -3.08632 -0.00425 0.05334 3.13541 0.00335 -3.14013 0.00808 -3.13026 2.61335 -0.52791 3.13612 -0.00367 -0.00577 3.13761 3.14067 -0.00404 -0.00061 3.13786 2.14166 2.99032 -0.21050 -1.05735 1.05342 -3.13511 -0.85029 -2.97528 1.18089 3.13484 -0.00335 0.00077 -3.13741 -3.13388 0.00555 -0.00079 3.13863 -0.00072 -3.14098 3.14021 -0.00004 -0.00045 3.13728 3.14055 -0.00490 0.00053 -3.13876 -3.13986 0.00404 -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 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00003 0.00000 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00040 0.00001 -0.00002 0.00003 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00015 -0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00018 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00005 -0.00005 -0.00008 -0.00008 -0.00005 -0.00006 -0.00003 0.00004 0.00002 -0.00001 -0.00004 -0.00002 -0.00000 -0.00005 -0.00003 0.00002 0.00001 0.00004 0.00003 0.00049 0.00049 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00030 -0.00010 -0.00008 -0.00006 -0.00009 -0.00007 -0.00006 -0.00001 -0.00006 0.00002 0.00002 0.00000 -0.00000 -0.00003 -0.00012 -0.00000 -0.00010 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00011 0.00001 0.00012 0.00002 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00015 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00011 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00011 0.00013 -0.00008 -0.00010 -0.00011 -0.00013 -0.00010 -0.00012 -0.00003 -0.00002 0.00006 0.00006 0.00005 0.00004 0.00005 0.00004 -0.00006 -0.00001 0.00000 -0.00003 0.00008 0.00005 -0.00003 -0.00008 -0.00000 -0.00005 0.00006 0.00009 0.00004 0.00007 0.00025 -0.00007 -0.00008 -0.00002 -0.00006 -0.00004 0.00008 0.00013 0.00009 -0.00000 0.00003 0.00001 0.00005 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00004 -0.00001 -0.00005 0.00002 0.00002 0.00003 0.00003 0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00025 0.00001 -0.00003 0.00004 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00000 -0.00000 0.00002 -0.00008 -0.00004 0.00002 0.00000 0.00005 0.00004 0.00021 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00013 0.00017 -0.00013 -0.00017 -0.00019 -0.00019 -0.00015 -0.00015 0.00001 -0.00000 0.00004 0.00003 0.00002 0.00003 0.00001 0.00002 -0.00004 -0.00000 0.00004 0.00000 0.00057 0.00054 -0.00006 -0.00010 -0.00003 -0.00007 0.00006 0.00010 0.00004 0.00007 -0.00005 -0.00017 -0.00016 -0.00008 -0.00015 -0.00011 0.00002 0.00012 0.00003 0.00002 0.00005 0.00001 0.00004 -0.00003 -0.00012 -0.00002 -0.00012 -0.00001 0.00002 -0.00004 -0.00001 -0.00000 -0.00003 -0.00003 -0.00006 0.00002 0.00013 0.00005 0.00015 2.70154 2.69090 2.98727 2.06389 2.06374 2.51831 2.06431 2.79829 2.46304 2.46505 2.34911 2.77023 2.76456 10.03950 2.30552 2.49471 2.68148 2.07824 2.07655 2.06964 2.53598 2.52958 2.57885 2.05066 2.59527 2.05109 2.59648 1.92454 1.96648 2.08385 2.08516 2.20583 1.98323 2.09407 2.05862 2.11170 2.11282 2.12747 2.16381 1.99190 2.01056 2.01079 2.13531 2.13600 2.01188 0.79466 2.14907 1.99111 2.14139 2.03440 1.90627 1.93643 1.85293 1.91304 1.92698 1.92749 2.01962 2.13442 2.29732 1.85141 2.28512 1.84945 2.14861 2.27897 1.86579 2.13843 1.93361 2.08573 2.26384 1.92452 2.13496 2.22370 2.16250 2.10788 2.01280 2.16475 2.09851 2.01992 0.00559 -3.12506 -0.01128 3.11874 -0.01176 3.12016 3.14000 -0.01126 3.13381 -0.00988 0.00300 -3.14068 -3.08629 -0.00421 0.05335 3.13543 0.00331 -3.14013 0.00812 -3.13026 2.61392 -0.52737 3.13606 -0.00377 -0.00581 3.13754 3.14074 -0.00394 -0.00058 3.13793 2.14161 2.99015 -0.21066 -1.05743 1.05327 -3.13522 -0.85027 -2.97516 1.18092 3.13486 -0.00330 0.00078 -3.13737 -3.13390 0.00542 -0.00082 3.13851 -0.00073 -3.14096 3.14017 -0.00006 -0.00045 3.13725 3.14052 -0.00496 0.00055 -3.13863 -3.13982 0.00419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000009 0.001649 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.796717e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 5 5 7 8 9 9 9 10 11 11 13 14 14 14 18 18 19 19 19 20 20 23 25 27 29 7 8 18 3 4 5 6 11 27 29 10 27 29 15 12 13 14 15 16 17 23 25 20 21 23 22 25 24 26 28 30 1.4296 1.424 1.5808 1.0922 1.0921 1.3326 1.0924 1.4808 1.3034 1.3044 1.2431 1.4659 1.463 5.3128 1.22 1.3202 1.419 1.0998 1.0989 1.0952 1.342 1.3386 1.3647 1.0852 1.3734 1.0854 1.374 1.0184 1.0406 1.1027 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 7 8 3 3 4 2 2 6 1 1 10 10 27 9 5 5 12 11 13 13 13 15 15 16 10 1 1 23 20 20 21 19 19 22 18 18 19 18 18 20 7 7 9 8 8 9 1 1 1 2 2 2 5 5 5 7 8 9 9 9 10 11 11 11 13 14 14 14 14 14 14 15 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 29 29 29 8 18 18 4 5 5 6 11 11 27 29 27 29 29 15 12 13 13 14 15 16 17 16 17 17 14 23 25 25 21 23 23 22 25 25 19 24 24 20 26 26 9 28 28 9 30 30 126.3857 113.6326 119.9787 117.9497 120.9915 121.056 121.896 123.976 114.1278 115.1954 115.2106 122.3441 122.3842 115.2717 45.5284 123.1327 114.0823 122.6927 116.5614 109.2253 110.9517 106.1642 109.6092 110.4049 110.4346 115.7041 122.2941 131.626 106.0782 130.9279 105.9658 123.1063 130.5753 106.9018 122.5228 110.7873 119.5043 129.7081 110.2669 122.3253 127.4077 123.9035 120.772 115.3244 124.0301 120.2352 115.7344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 8 18 7 18 7 7 8 8 3 3 4 4 2 2 6 6 1 1 1 1 27 29 10 10 29 29 10 10 27 27 9 5 12 11 11 11 13 16 17 1 1 25 25 1 1 23 23 21 21 23 23 20 20 21 21 19 19 22 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 11 11 13 13 13 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 7 7 8 8 18 18 18 18 5 5 5 5 11 11 11 11 27 27 29 29 10 10 27 27 27 27 29 29 29 29 15 13 13 14 14 14 15 15 15 23 23 23 23 25 25 25 25 20 20 20 20 23 23 23 23 25 25 25 27 27 29 29 23 25 23 25 6 11 6 11 12 13 12 13 9 28 9 30 15 15 7 28 7 28 8 30 8 30 14 14 14 15 16 17 10 10 10 19 24 19 24 20 26 20 26 22 25 22 25 18 24 18 24 18 26 18 0.3125 -179.0628 -0.6387 178.7006 -0.6629 178.7829 179.9177 -0.6365 179.5535 -0.5657 0.1697 -179.9495 -176.8329 -0.2432 3.0562 179.6459 0.1919 -179.9163 0.4631 -179.3506 149.7342 -30.2471 179.6867 -0.2105 -0.3309 179.772 179.9473 -0.2314 -0.0352 179.7862 122.708 171.3325 -12.0609 -60.5818 60.3566 -179.6285 -48.7182 -170.471 67.6603 179.613 -0.1917 0.0442 -179.7605 -179.5579 0.3179 -0.0455 179.8303 -0.0415 -179.9649 179.921 -0.0024 -0.0261 179.753 179.9401 -0.2808 0.0302 -179.8377 -179.9008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0208351565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.94299999999993 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3.16421 3.19042 3.21711 3.23812 3.23912 3.29542 3.32257 3.34003 3.35870 3.36563 3.53088 3.53550 3.55382 3.56986 3.74422 3.75139 3.79918 2-A. 10.6330 -3.4672 2.0807 11.3759 -80.5833 -108.5055 -97.8587 -8.3908 -8.2540 0.6568 15.0659 -12.8563 -2.2095 -8.3908 -8.2540 0.6568 213.8578 -10.6293 7.6258 7.2661 -32.5837 45.5047 23.2000 -6.3931 -0.3053 -2.9290 -4293.0865 -1054.8693 -635.1068 -214.0812 -186.8230 38.3849 12.3071 -1.0578 -5.0237 -1108.5850 -832.5235 -275.1306 -19.3242 -2.2423 -48.6450 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.94299999999993 AuxInfo=1/0/N:19,20,27,29,9,18,1,23,25,7,8,10;2,14,5,11,12,13/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;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:1.0125,1.0152,.5649;-2.2696,-2.2977,1.7451;-3.1951,-1.75,1.5547;-2.1493,-2.7766,2.7192;-1.3118,-2.3688,.8212;-.3775,-2.9064,.9986;1.5643,2.1049,1.3078;-.365,.6658,.4749;-.7459,2.5699,1.9606;-1.5469,3.2747,2.5986;-1.4059,-1.7441,-.518;-.5437,-1.8657,-1.3726;-2.5383,-1.1009,-.734;-2.611,-.3248,-1.9197;-1.8323,.4513,-1.8929;-2.4741,-.954,-2.8102;-3.6061,.1327,-1.9241;2.0978,.1507,-.1925;4.1348,-.4666,-.8743;3.2278,-1.3438,-1.394;5.2148,-.4206,-.9699;3.3693,-2.2106,-2.0318;3.4075,.4387,-.141;3.7236,1.2417,.3997;1.9882,-.9411,-.9593;1.0705,-1.3861,-1.1658;.6973,2.827,1.9602;1.0225,3.6916,2.5625;-1.1767,1.4258,1.157;-2.2613,1.223,1.1548; 0.000000 4.810429 0.000000 5.131273 1.092165 0.000000 5.386624 1.092083 1.871772 0.000000 4.113351 1.332629 2.113664 2.114260 0.000000 4.183198 2.123102 3.095967 2.473215 1.092381 0.000000 1.429587 5.854253 6.129654 6.293756 5.340640 5.383221 0.000000 1.423965 3.744823 3.874524 4.480101 3.197761 3.610463 2.546881 0.000000 2.730761 5.105027 4.982433 5.579376 5.099898 5.572317 2.445278 2.444939 0.000000 3.973850 5.683502 5.390162 6.082354 5.921410 6.490995 3.565641 3.565502 1.243093 0.000000 3.825574 2.484797 2.738134 3.478290 1.480787 2.169903 5.193258 2.806621 5.018889 5.909385 0.000000 3.804602 3.589632 3.951234 4.488979 2.378254 2.594841 5.233842 3.139044 5.552013 6.572619 1.220024 0.000000 4.332869 2.766028 2.468001 3.858025 2.351788 3.306181 5.592637 3.050635 4.893710 5.588818 1.320155 2.229612 0.000000 4.593391 4.176136 3.800526 5.267282 3.657707 4.491047 5.809784 3.429325 5.187946 5.873984 2.330560 2.635783 1.418956 0.000000 3.801543 4.580732 4.311447 5.638344 3.948438 4.663760 4.951306 2.793784 4.529661 5.312808 2.625194 2.701716 2.061695 1.099753 0.000000 5.236926 4.753765 4.495077 5.831103 4.066922 4.765919 6.528615 4.226556 6.177737 6.927897 2.649406 2.573743 2.082321 1.098869 1.796695 0.000000 5.320326 4.599650 3.976925 5.669829 4.365595 5.310543 6.408415 4.067472 5.404783 5.879397 3.215650 3.698078 2.019450 1.095207 1.802446 1.802043 0.000000 1.580807 5.368706 5.888984 5.923286 4.359018 4.109963 2.520818 2.603112 4.309897 5.552769 3.996487 3.526420 4.832545 5.038093 4.292686 5.382795 5.960973 0.000000 3.743742 7.157532 7.827803 7.598669 6.013232 5.460916 4.240449 4.832271 6.409213 7.638004 5.697222 4.908589 6.704703 6.827850 6.122619 6.903833 7.834732 2.234991 0.000000 3.782814 6.401953 7.079075 6.919898 5.154222 4.600495 4.686189 4.521022 6.508504 7.750384 4.732731 3.807506 5.808879 5.950369 5.392215 5.888061 7.011663 2.225734 1.364658 0.000000 4.698534 8.179874 8.880700 8.566829 7.042737 6.428701 4.989209 5.865294 7.284285 8.491711 6.766760 5.950661 7.786481 7.883817 7.160536 7.923991 8.889567 3.262858 1.085165 2.231625 0.000000 4.764762 6.787474 7.494441 7.303985 5.484338 4.868912 5.747522 5.338768 7.465054 8.700411 5.031106 3.983155 6.149501 6.271659 5.844826 6.027505 7.359307 3.251938 2.228729 1.085391 2.781553 0.000000 2.562543 6.578323 7.159603 7.028311 5.574925 5.178292 2.876238 3.829177 5.119536 6.331984 5.298606 4.736943 6.170490 6.322135 5.524904 6.607337 7.243175 1.341975 1.373360 2.186193 2.166036 3.254973 0.000000 2.725503 7.089072 7.625743 7.484466 6.210346 5.863813 2.496427 4.129594 4.916970 6.061794 6.005704 5.568338 6.781206 6.925400 6.062062 7.316807 7.768809 2.045543 2.170355 3.185607 2.619728 4.237436 1.018421 0.000000 2.664959 5.223252 5.817256 5.832595 4.012285 3.645834 3.820610 3.190044 5.322367 6.551889 3.515560 2.726915 4.534933 4.738673 4.172092 4.830932 5.777532 1.338589 2.200101 1.374001 3.268329 2.160911 2.141894 3.102099 0.000000 2.960583 4.523329 5.072350 5.233949 3.254141 3.015396 4.306922 2.993838 5.359440 6.537896 2.584617 1.696563 3.645743 3.904913 3.511522 3.931247 4.975165 2.089107 3.212575 2.169768 4.259776 2.591213 3.137140 4.049100 1.040607 0.000000 2.308467 5.925483 6.021987 6.330830 5.685988 5.912034 1.303399 2.829374 1.465938 2.375737 5.608927 5.888034 5.758212 5.994433 5.185500 6.863713 6.392730 3.709270 5.540648 5.920318 6.288136 6.960843 4.179081 3.755894 4.938465 5.259467 0.000000 3.339713 6.883134 6.958078 7.205691 6.723805 6.923836 2.094171 3.929184 2.178966 2.603233 6.703235 6.987208 6.820188 7.030276 6.204848 7.916665 7.363423 4.613537 6.228035 6.772934 6.852999 7.839054 4.855807 4.239735 5.898913 6.299678 1.102725 0.000000 2.304697 3.924887 3.783906 4.587628 3.811816 4.408111 2.827827 1.304445 1.462951 2.373510 3.592530 4.199166 3.437205 3.819471 3.268220 4.804709 4.131319 3.764199 5.993226 5.794608 6.984508 6.637582 4.865559 4.961802 4.482938 4.283912 2.473925 3.456250 0.000000 3.333010 3.569914 3.141817 4.296140 3.730173 4.541494 3.928862 2.090140 2.181644 2.608447 3.511958 4.344862 3.007526 3.459908 3.173003 4.528341 3.532329 4.686887 6.919683 6.573829 7.944026 7.324482 5.867662 6.032321 5.216376 4.826354 3.460435 4.342656 1.103419 0.000000 C10H12BN4O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.94299999999993 AuxInfo=1/0/N:19,20,27,29,9,18,1,23,25,7,8,10;2,14,5,11,12,13/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;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:.8565,1.0379,-.0622;-2.7531,-1.2761,2.1186;-3.6003,-.9668,1.5025;-2.8321,-1.1457,3.2;-1.6527,-1.7856,1.5661;-.7941,-2.0931,2.1675;1.3256,2.383,.0578;-.5001,.6248,-.191;-1.0355,3.007,-.0645;-1.8979,3.9023,-.0618;-1.4759,-1.9895,.1101;-.4843,-2.5088,-.375;-2.5169,-1.6245,-.6152;-2.3382,-1.6171,-2.0228;-1.5364,-.9106,-2.2824;-2.0799,-2.6196,-2.3914;-3.2912,-1.2867,-2.4494;2.0109,-.0414,-.0266;4.1006,-.823,.1058;3.2542,-1.8874,-.0081;5.1814,-.7804,.1931;3.4598,-2.9527,-.0396;3.3044,.2959,.0916;3.5623,1.2788,.1586;1.9805,-1.3783,-.087;1.0913,-1.9111,-.1787;.3967,3.2973,.0513;.656,4.3656,.1373;-1.3779,1.5897,-.1837;-2.4543,1.3622,-.2676; 0.4224882 0.3847929 0.2344355 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= 328 328 328 328 328 MxSgAt= 30 MxSgA2= 30. 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= 328 328 328 328 328 MxSgAt= 30 MxSgA2= 30. 1 0.7982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B C H H C H N N C O C O O C H H H C C C H H N H N H C H C H 11 13 1 1 13 1 14 14 13 17 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 1 13 1 0.05193 0.00177 0.00011 0.00039 0.00174 -0.00009 -0.03528 -0.03463 -0.03691 0.11626 -0.00047 0.00000 0.00367 0.00091 0.00010 0.00005 0.00006 -0.03719 0.00118 0.00111 -0.00043 -0.00042 0.07375 0.00050 0.07449 0.00048 0.03511 -0.00308 0.03408 -0.00300 74.48586 1.98474 0.48414 1.73002 1.95380 -0.39554 -11.40008 -11.18834 -41.49176 -70.47420 -0.53021 -0.00191 -2.22459 1.02689 0.43924 0.22716 0.27052 -41.81223 1.33163 1.24968 -1.91774 -1.87518 23.82771 2.22718 24.06908 2.13059 39.47137 -13.76329 38.31235 -13.41942 26.57841 0.70821 0.17275 0.61731 0.69716 -0.14114 -4.06783 -3.99228 -14.80529 -25.14695 -0.18919 -0.00068 -0.79379 0.36642 0.15673 0.08106 0.09653 -14.91964 0.47516 0.44592 -0.68430 -0.66911 8.50232 0.79471 8.58845 0.76025 14.08437 -4.91108 13.67080 -4.78838 24.84581 0.66204 0.16149 0.57707 0.65172 -0.13194 -3.80266 -3.73203 -13.84016 -23.50766 -0.17686 -0.00064 -0.74204 0.34253 0.14651 0.07577 0.09024 -13.94706 0.44418 0.41685 -0.63969 -0.62549 7.94807 0.74291 8.02858 0.71069 13.16623 -4.59094 12.77963 -4.47624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.036155 0.001412 -0.000184 -0.000242 -0.002800 -0.000797 0.011624 0.013826 0.026764 -0.292632 0.000147 0.001016 0.003893 -0.000019 0.002715 0.001260 0.000318 -0.019970 -0.016635 -0.015923 0.001055 0.002192 -0.123701 -0.005955 -0.123035 -0.008399 -0.061727 -0.005455 -0.061804 -0.008200 0.051446 0.000796 0.002033 0.002443 0.005710 0.001319 -0.080350 -0.082170 -0.033882 0.906864 0.001533 0.000386 0.004044 0.001211 -0.001743 -0.000307 -0.000781 0.039325 0.030960 0.030904 -0.001224 -0.001328 0.246020 -0.003915 0.249942 -0.004946 0.164997 -0.004516 0.162241 -0.003900 -0.087601 -0.002207 -0.001849 -0.002202 -0.002910 -0.000522 0.068726 0.068344 0.007118 -0.614232 -0.001681 -0.001401 -0.007937 -0.001192 -0.000972 -0.000953 0.000462 -0.019356 -0.014325 -0.014982 0.000168 -0.000864 -0.122319 0.009869 -0.126906 0.013345 -0.103270 0.009971 -0.100438 0.012099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.119574 -0.001862 0.000448 0.001079 0.003116 0.000854 -0.113783 -0.110658 -0.036927 0.715417 0.001846 0.002458 0.011966 0.002940 0.004315 0.001364 0.000890 0.012306 -0.010609 -0.010292 -0.002032 -0.001844 0.033587 0.002479 0.036120 0.000832 0.123546 0.001455 0.118789 0.001501 0.016410 0.001248 -0.001011 -0.000156 -0.000613 0.000386 -0.011894 -0.009192 0.000920 0.057629 0.000065 0.000198 -0.002469 -0.002361 -0.005435 -0.000654 -0.001547 0.000544 0.000531 -0.001725 0.003298 -0.003084 0.005318 -0.008369 -0.001705 0.005200 0.006742 -0.010428 0.006878 0.007326 0.016835 0.000281 -0.001929 0.000334 -0.002592 0.001091 -0.023801 -0.012554 -0.003734 0.126183 0.000367 0.000117 -0.003105 -0.003378 -0.004174 -0.000564 -0.001026 0.003723 0.004409 -0.002228 -0.000782 0.000338 0.035112 -0.006293 0.005324 0.005144 0.020668 0.003909 0.014639 -0.004380 -0.0869 -0.0451 0.9952 0.7268 -0.6861 0.0324 0.6814 0.7261 0.0924 -0.0898 -0.076 0.1658 -15.374 -13.013 28.387 -5.486 -4.643 10.129 -5.128 -4.341 9.469 1 B 11 -0.3776 -0.2634 0.8877 0.5008 0.7483 0.4351 0.7789 -0.6088 0.1506 -0.0028 -3.0E-4 0.0031 -0.379 -0.038 0.417 -0.135 -0.014 0.149 -0.126 -0.013 0.139 2 C 13 0.2841 0.3283 0.9008 0.926 -0.3374 -0.1691 0.2485 0.8822 -0.3999 -0.0029 -2.0E-4 0.003 -1.532 -0.087 1.619 -0.547 -0.031 0.578 -0.511 -0.029 0.54 3 H 1 0.1297 -0.0999 0.9865 0.9357 -0.3168 -0.1551 0.328 0.9432 0.0524 -0.0023 -6.0E-4 0.0028 -1.204 -0.31 1.514 -0.43 -0.111 0.54 -0.402 -0.103 0.505 4 H 1 0.7749 -0.3846 -0.5017 0.5584 0.0444 0.8284 0.2963 0.922 -0.2492 -0.0039 -0.0035 0.0074 -0.53 -0.465 0.995 -0.189 -0.166 0.355 -0.177 -0.155 0.332 5 C 13 0.9431 -0.3325 -0.0016 -0.1318 -0.3782 0.9163 0.3053 0.8639 0.4005 -0.0011 -0.001 0.0021 -0.586 -0.548 1.135 -0.209 -0.196 0.405 -0.196 -0.183 0.378 6 H 1 0.5541 0.8245 0.1145 -0.2242 0.0153 0.9744 0.8017 -0.5657 0.1933 -0.1601 0.0711 0.089 -6.176 2.742 3.434 -2.204 0.978 1.225 -2.06 0.915 1.145 7 N 14 0.5475 0.8339 0.0691 0.001 -0.0833 0.9965 0.8368 -0.5456 -0.0464 -0.1559 0.0694 0.0865 -6.012 2.676 3.336 -2.145 0.955 1.19 -2.005 0.893 1.113 8 N 14 0.4257 0.9034 0.0509 -0.0807 -0.0181 0.9966 0.9013 -0.4283 0.0652 -0.0515 0.0071 0.0444 -6.91 0.954 5.956 -2.466 0.34 2.125 -2.305 0.318 1.987 9 C 13 0.808 -0.4116 0.4216 -0.4116 0.1178 0.9037 0.4216 0.9037 0.0742 -0.627 -0.624 1.251 45.366 45.154 -90.52 16.188 16.112 -32.3 15.133 15.062 -30.194 10 O 17 0.1603 -0.1986 0.9669 0.8091 -0.5347 -0.244 0.5654 0.8214 0.075 -0.0017 -0.0011 0.0028 -0.234 -0.147 0.381 -0.084 -0.052 0.136 -0.078 -0.049 0.127 11 C 13 -0.6602 0.7422 0.1152 0.0395 -0.1188 0.9921 0.7501 0.6595 0.049 -0.0018 -0.0014 0.0032 0.129 0.102 -0.231 0.046 0.036 -0.082 0.043 0.034 -0.077 12 O 17 -0.2375 0.4316 0.8702 0.6798 -0.5661 0.4663 0.6939 0.7023 -0.1589 -0.0088 -0.0078 0.0166 0.637 0.562 -1.199 0.227 0.201 -0.428 0.212 0.187 -0.4 13 O 17 0.1423 0.5084 0.8493 0.8343 -0.5234 0.1735 0.5327 0.6838 -0.4986 -0.0036 -0.0024 0.006 -0.484 -0.316 0.8 -0.173 -0.113 0.286 -0.162 -0.105 0.267 14 C 13 0.172 0.6257 0.7609 0.6888 -0.6285 0.3612 0.7043 0.462 -0.5391 -0.0056 -0.0041 0.0097 -3.005 -2.173 5.178 -1.072 -0.775 1.848 -1.002 -0.725 1.727 15 H 1 -0.1385 0.6275 0.7662 -0.5391 0.6012 -0.5898 0.8307 0.4948 -0.255 -0.0013 -0.001 0.0023 -0.692 -0.521 1.213 -0.247 -0.186 0.433 -0.231 -0.174 0.405 16 H 1 -0.0458 0.8865 0.4604 0.7727 -0.2607 0.5788 -0.6331 -0.3822 0.6731 -0.0014 -0.0011 0.0025 -0.725 -0.608 1.334 -0.259 -0.217 0.476 -0.242 -0.203 0.445 17 H 1 0.9777 -0.1989 0.0677 -0.0785 -0.0465 0.9958 0.1949 0.9789 0.0611 -0.0224 -0.0196 0.042 -3.011 -2.626 5.637 -1.074 -0.937 2.011 -1.004 -0.876 1.88 18 C 13 0.9298 0.2219 -0.2938 0.3058 -0.0211 0.9519 -0.205 0.9748 0.0874 -0.0193 -0.0143 0.0336 -2.595 -1.912 4.507 -0.926 -0.682 1.608 -0.865 -0.638 1.503 19 C 13 0.8658 0.1983 0.4594 -0.4569 -0.0608 0.8874 -0.2039 0.9783 -0.038 -0.0192 -0.0139 0.0331 -2.576 -1.871 4.447 -0.919 -0.668 1.587 -0.859 -0.624 1.483 20 C 13 0.6733 0.4873 -0.5561 -0.1055 0.8077 0.5801 0.7318 -0.3319 0.5952 -0.0031 -0.0015 0.0047 -1.675 -0.811 2.486 -0.598 -0.289 0.887 -0.559 -0.27 0.829 21 H 1 0.5601 0.4445 0.6991 -0.0162 0.8496 -0.5272 0.8282 -0.284 -0.483 -0.0031 -0.0015 0.0046 -1.665 -0.802 2.467 -0.594 -0.286 0.88 -0.555 -0.267 0.823 22 H 1 0.7894 -0.0133 -0.6138 0.6073 -0.1295 0.7838 0.0899 0.9915 0.0942 -0.1284 -0.124 0.2524 -4.952 -4.782 9.734 -1.767 -1.706 3.474 -1.652 -1.595 3.247 23 N 14 0.91 0.0578 0.4105 -0.1835 0.9441 0.2738 -0.3717 -0.3245 0.8698 -0.0096 -0.0062 0.0158 -5.107 -3.319 8.427 -1.822 -1.184 3.007 -1.704 -1.107 2.811 24 H 1 0.6642 -0.0738 0.7439 0.7414 -0.062 -0.6681 0.0954 0.9953 0.0135 -0.129 -0.1245 0.2535 -4.974 -4.802 9.776 -1.775 -1.714 3.488 -1.659 -1.602 3.261 25 N 14 0.9665 0.0919 -0.2396 -0.1452 0.9657 -0.2153 0.2116 0.2429 0.9467 -0.0096 -0.0062 0.0158 -5.127 -3.318 8.445 -1.829 -1.184 3.013 -1.71 -1.107 2.817 26 H 1 0.8959 -0.4065 0.1794 -0.191 0.0123 0.9815 0.4012 0.9136 0.0666 -0.1164 -0.1043 0.2208 -15.624 -13.999 29.623 -5.575 -4.995 10.57 -5.212 -4.67 9.881 27 C 13 0.8029 -0.3906 0.4503 0.412 0.9096 0.0545 -0.4309 0.1418 0.8912 -0.012 -0.0036 0.0156 -6.409 -1.933 8.342 -2.287 -0.69 2.977 -2.138 -0.645 2.783 28 H 1 0.9182 -0.3938 -0.0435 0.0197 -0.0643 0.9977 0.3957 0.9169 0.0513 -0.1131 -0.1012 0.2143 -15.175 -13.586 28.761 -5.415 -4.848 10.263 -5.062 -4.532 9.594 29 C 13 4.18332688e+00 -1.36409966e+00 8.18601476e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 6 1 1 6 1 7 7 6 8 6 8 8 6 1 1 1 6 6 6 1 1 7 1 7 1 6 1 6 1 -0.017268639 -0.020406216 -0.002269938 0.000382214 0.000824605 -0.000556796 -0.000972861 -0.001262843 0.000593075 -0.000456044 -0.000993301 -0.000144585 0.002075056 0.000069333 -0.001124527 -0.000228675 -0.000648687 0.000291985 -0.002014065 0.000031051 -0.002058664 -0.002054940 -0.000931490 0.001366616 -0.026143278 0.011641966 -0.002471605 0.029774232 -0.013019165 0.001533672 -0.007194656 -0.001292839 -0.001792344 0.005118854 0.000490856 0.001877124 0.004258782 0.001437983 -0.000295691 -0.002163065 0.000197778 0.001355943 -0.002226796 -0.000909307 0.000769691 0.000718956 0.000714373 0.000105373 -0.000262088 0.000029016 -0.000433874 0.053133345 0.126696808 0.010221431 0.001328521 0.021040351 0.013473190 0.003657701 0.022003755 -0.011112532 -0.001640007 -0.001193362 -0.000508076 -0.001686372 -0.001202596 0.000106890 -0.019534172 -0.075091630 -0.061148323 -0.003895870 0.007872499 0.010122548 -0.029591955 -0.079986817 0.050004967 -0.002164313 0.008744722 -0.009976426 0.006311401 -0.002495663 0.017282109 0.002382412 -0.000677658 -0.001855759 0.008357728 -0.000977983 -0.015277912 0.001998594 -0.000705538 0.001922438 0.126696808 0.021996709 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7865 0.7761 0.7769 0.7809 0.7788 0.7784 0.7791 0.7788 0.7786 0.7788 0.7785 0.7786 0.7784 0.7778 0.7778 0.7777 0.7778 0.7778 0.7778 0.7777 0.7777 0.7776 0.7774 0.7775 0.7773 0.7774 0.7774 0.7773 0.7774 0.7774 0.7781 0.7772 0.7773 0.7773 0.7773 0.7774 0.7772 0.7773 0.7773 0.7761 0.7773 0.7773 0.7773 0.7774 0.7775 0.7775 0.7775 0.7779 0.7776 0.7780 0.7775 0.7775 0.7775 0.7775 0.7775 0.7774 0.7776 0.7779 0.7785 0.7781 0.7785 0.7784 0.7783 0.7781 0.7779 0.7779 0.7778 0.7781 0.7780 0.7780 0.7780 0.7792 0.7785 0.7783 0.7784 0.7780 0.7781 0.7775 0.7761 0.7769 0.7773 0.7774 0.7769 0.7757 0.7770 0.7773 0.7771 0.7773 0.7771 0.7774 0.7775 0.7771 0.7776 0.7774 0.7773 0.7773 0.7773 0.7774 0.7774 0.7775 0.7775 0.7775 0.7775 0.7775 0.7775 0.7775 0.7775 0.7775 0.7775 0.7775 0.7775 0.7775 0.7775 0.7775 0.7775 open 1 1 1 -856.930582652817 -856.930584926760 -0.000002273943 -856.930585130661 -0.000000203901 -856.930585146053 -0.000000015392 -856.930585154215 -0.000000008163 -856.930585155033 -0.000000000818 -856.930585155501 -0.000000000468 -856.930585155703 -0.000000000202 -856.930585155824 -0.000000000121 -856.930585155917 -0.000000000093 -856.930585155938 -0.000000000020 -856.930585155949 -0.000000000011 -856.930585155955 -0.000000000005 -856.930585156 13 0.7775 8.488356860259e+02 -4.530806902660e+03 1.558539777546e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572638018 LenY= 1572528677 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. 0.7775 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B C H H C H N N C O C O O C H H H C C C H H N H N H C H C H 11 13 1 1 13 1 14 14 13 17 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 1 13 1 0.03290 0.00003 0.00001 0.00000 0.00003 0.00002 -0.02984 -0.02939 -0.03910 0.14138 -0.00007 -0.00042 -0.00002 -0.00012 0.00001 -0.00000 0.00001 -0.02272 -0.00031 -0.00054 -0.00018 -0.00017 0.01302 -0.00067 0.01225 -0.00061 0.03561 -0.00349 0.03773 -0.00367 47.19151 0.03757 0.03682 0.00386 0.03394 0.07268 -9.64052 -9.49569 -43.95876 -85.70192 -0.08249 0.25291 0.01446 -0.13171 0.02447 -0.01260 0.04009 -25.53934 -0.34299 -0.60541 -0.82568 -0.77990 4.20735 -2.99751 3.95765 -2.72576 40.03507 -15.58500 42.41266 -16.39224 16.83910 0.01341 0.01314 0.00138 0.01211 0.02593 -3.43998 -3.38830 -15.68558 -30.58058 -0.02943 0.09024 0.00516 -0.04700 0.00873 -0.00450 0.01430 -9.11307 -0.12239 -0.21603 -0.29462 -0.27829 1.50129 -1.06959 1.41219 -0.97262 14.28551 -5.56111 15.13389 -5.84916 15.74139 0.01253 0.01228 0.00129 0.01132 0.02424 -3.21573 -3.16742 -14.66306 -28.58708 -0.02752 0.08436 0.00482 -0.04393 0.00816 -0.00420 0.01337 -8.51901 -0.11441 -0.20194 -0.27542 -0.26015 1.40342 -0.99986 1.32013 -0.90922 13.35426 -5.19860 14.14734 -5.46786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.075997 -0.000291 0.000090 -0.000304 -0.000494 -0.000634 0.045270 0.033831 0.012593 -0.754609 -0.000391 -0.001120 -0.000332 -0.000429 -0.000763 -0.000345 -0.000163 0.012574 -0.005018 -0.005079 0.002071 -0.000877 -0.042698 -0.000049 -0.043775 0.001335 -0.121077 -0.008465 -0.127922 0.014320 -0.076488 0.000787 0.000717 0.000274 0.001416 0.001100 0.038955 0.041455 0.015022 -0.754578 0.001683 0.002477 0.001550 0.000995 0.001262 0.000717 0.000543 0.014696 -0.005961 -0.004870 -0.001160 0.001784 -0.046348 0.002911 -0.042234 0.001121 -0.120969 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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)|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)|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) 0 2-A -856.9305852 0.777483 0. 0.750462 8.165E-9 5.682E-6 15.4601339,-11.0682008,-4.3919331,3.325537,0.4584707,-9.1711568 C01 [X(C10H12B1N4O3)] 1.9927054 -2.1681325 -1.6365359 0.000001514 -0.000010111 -0.000007990 -0.000003289 -0.000001776 0.000003690 -0.000000567 -0.000001799 -0.000000344 0.000001078 0.000000448 -0.000000315 -0.000004118 0.000003835 -0.000000649 0.000000484 -0.000001497 -0.000000523 -0.000013202 0.000011881 0.000007163 0.000000213 0.000002902 -0.000005240 -0.000002040 -0.000002833 -0.000006406 -0.000001367 -0.000000345 0.000003196 -0.000002330 0.000005511 0.000007099 -0.000007103 -0.000003846 -0.000009493 0.000014273 -0.000013876 0.000001471 -0.000013883 0.000014734 -0.000009750 0.000003216 -0.000001971 0.000001834 0.000003614 -0.000001809 0.000004599 0.000000661 0.000000333 -0.000000246 -0.000008636 0.000007044 0.000004605 0.000006871 0.000005971 0.000004995 -0.000008951 -0.000003231 -0.000001098 -0.000000252 0.000000319 -0.000000736 -0.000000439 0.000001788 -0.000001572 0.000009616 -0.000001097 -0.000001579 -0.000000351 -0.000000678 0.000001100 0.000011487 -0.000005305 -0.000003085 -0.000003971 -0.000000335 0.000004078 0.000015383 -0.000008116 -0.000001526 0.000000590 0.000000657 0.000000798 0.000001114 0.000000975 0.000005945 0.000000387 0.000002228 -0.000000019 234.94299999999993 AuxInfo=1/0/N:19,20,27,29,9,18,1,23,25,7,8,10;2,14,5,11,12,13/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;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:1.0125,1.0152,.5649;-2.2696,-2.2977,1.7451;-3.1951,-1.75,1.5547;-2.1493,-2.7766,2.7192;-1.3118,-2.3688,.8212;-.3775,-2.9064,.9986;1.5643,2.1049,1.3078;-.365,.6658,.4749;-.7459,2.5699,1.9606;-1.5469,3.2747,2.5986;-1.4059,-1.7441,-.518;-.5437,-1.8657,-1.3726;-2.5383,-1.1009,-.734;-2.611,-.3248,-1.9197;-1.8323,.4513,-1.8929;-2.4741,-.954,-2.8102;-3.6061,.1327,-1.9241;2.0978,.1507,-.1925;4.1348,-.4666,-.8743;3.2278,-1.3438,-1.394;5.2148,-.4206,-.9699;3.3694,-2.2106,-2.0318;3.4075,.4387,-.141;3.7236,1.2417,.3997;1.9882,-.9411,-.9593;1.0705,-1.3861,-1.1658;.6973,2.827,1.9602;1.0225,3.6916,2.5625;-1.1767,1.4258,1.157;-2.2613,1.223,1.1548; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 84 C1[X(C10H12BN4O3)] 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 0 0 234.94299999999993 AuxInfo=1/0/N:19,20,27,29,9,18,1,23,25,7,8,10;2,14,5,11,12,13/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;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:1.0125,1.0152,.5649;-2.2696,-2.2977,1.7451;-3.1951,-1.75,1.5547;-2.1493,-2.7766,2.7192;-1.3118,-2.3688,.8212;-.3775,-2.9064,.9986;1.5643,2.1049,1.3078;-.365,.6658,.4749;-.7459,2.5699,1.9606;-1.5469,3.2747,2.5986;-1.4059,-1.7441,-.518;-.5437,-1.8657,-1.3726;-2.5383,-1.1009,-.734;-2.611,-.3248,-1.9197;-1.8323,.4513,-1.8929;-2.4741,-.954,-2.8102;-3.6061,.1327,-1.9241;2.0978,.1507,-.1925;4.1348,-.4666,-.8743;3.2278,-1.3438,-1.394;5.2148,-.4206,-.9699;3.3693,-2.2106,-2.0318;3.4075,.4387,-.141;3.7236,1.2417,.3997;1.9882,-.9411,-.9593;1.0705,-1.3861,-1.1658;.6973,2.827,1.9602;1.0225,3.6916,2.5625;-1.1767,1.4258,1.157;-2.2613,1.223,1.1548; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 12 1 1 12 1 14 14 12 16 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 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 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 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 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 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_COOMe_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 R31 1 1 1 2 2 2 5 5 7 8 9 9 9 10 11 11 13 14 14 14 18 18 19 19 19 20 20 23 25 27 29 7 8 18 3 4 5 6 11 27 29 10 27 29 15 12 13 14 15 16 17 23 25 20 21 23 22 25 24 26 28 30 1.4296 1.424 1.5808 1.0922 1.0921 1.3326 1.0924 1.4808 1.3034 1.3044 1.2431 1.4659 1.463 5.3128 1.22 1.3202 1.419 1.0998 1.0989 1.0952 1.342 1.3386 1.3647 1.0852 1.3734 1.0854 1.374 1.0184 1.0406 1.1027 1.1034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 7 8 3 3 4 2 2 6 1 1 10 10 27 9 5 5 12 11 13 13 13 15 15 16 10 1 1 23 20 20 21 19 19 22 18 18 19 18 18 20 7 7 9 8 8 9 1 1 1 2 2 2 5 5 5 7 8 9 9 9 10 11 11 11 13 14 14 14 14 14 14 15 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 29 29 29 8 18 18 4 5 5 6 11 11 27 29 27 29 29 15 12 13 13 14 15 16 17 16 17 17 14 23 25 25 21 23 23 22 25 25 19 24 24 20 26 26 9 28 28 9 30 30 126.3857 113.6326 119.9787 117.9497 120.9915 121.056 121.896 123.976 114.1278 115.1954 115.2106 122.3441 122.3842 115.2717 45.5284 123.1327 114.0823 122.6927 116.5614 109.2253 110.9517 106.1642 109.6092 110.4049 110.4346 115.7041 122.2941 131.626 106.0782 130.9279 105.9658 123.1063 130.5753 106.9018 122.5228 110.7873 119.5043 129.7081 110.2669 122.3253 127.4077 123.9035 120.772 115.3244 124.0301 120.2352 115.7344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 8 18 7 18 7 7 8 8 3 3 4 4 2 2 6 6 1 1 1 1 27 29 10 10 29 29 10 10 27 27 9 5 12 11 11 11 13 16 17 1 1 25 25 1 1 23 23 21 21 23 23 20 20 21 21 19 19 22 22 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 11 11 13 13 13 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 7 7 8 8 18 18 18 18 5 5 5 5 11 11 11 11 27 27 29 29 10 10 27 27 27 27 29 29 29 29 15 13 13 14 14 14 15 15 15 23 23 23 23 25 25 25 25 20 20 20 20 23 23 23 23 25 25 25 25 27 27 29 29 23 25 23 25 6 11 6 11 12 13 12 13 9 28 9 30 15 15 7 28 7 28 8 30 8 30 14 14 14 15 16 17 10 10 10 19 24 19 24 20 26 20 26 22 25 22 25 18 24 18 24 18 26 18 26 0.3125 -179.0628 -0.6387 178.7006 -0.6629 178.7829 179.9177 -0.6365 179.5535 -0.5657 0.1697 -179.9495 -176.8329 -0.2432 3.0562 179.6459 0.1919 -179.9163 0.4631 -179.3506 149.7342 -30.2471 179.6867 -0.2105 -0.3309 179.772 179.9473 -0.2314 -0.0352 179.7862 122.708 171.3325 -12.0609 -60.5818 60.3566 -179.6285 -48.7182 -170.471 67.6603 179.613 -0.1917 0.0442 -179.7605 -179.5579 0.3179 -0.0455 179.8303 -0.0415 -179.9649 179.921 -0.0024 -0.0261 179.753 179.9401 -0.2808 0.0302 -179.8377 -179.9008 0.2313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00107 0.00166 0.00225 0.00608 0.00815 0.00895 0.01026 0.01199 0.01292 0.01588 0.01794 0.01883 0.02109 0.02199 0.02379 0.02500 0.03133 0.03192 0.03341 0.03483 0.03824 0.04514 0.04950 0.05750 0.06309 0.06660 0.07202 0.08224 0.09144 0.10196 0.10277 0.10493 0.10583 0.10808 0.10853 0.11791 0.12759 0.12924 0.14172 0.15216 0.16273 0.17675 0.18210 0.18317 0.19642 0.21354 0.22238 0.23230 0.23855 0.24509 0.24647 0.26161 0.26923 0.28845 0.31044 0.33293 0.33656 0.34249 0.35258 0.35751 0.35828 0.36445 0.36652 0.36740 0.37108 0.37709 0.37936 0.38437 0.38587 0.39586 0.41152 0.43488 0.46104 0.46742 0.48431 0.50503 0.52321 0.59326 0.60398 0.65990 0.67079 0.74694 0.87019 6.59599 Angle between quadratic step and forces= 83.06 degrees. 1 2 0.00040749 0.00000016 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.70153 2.69090 2.98729 2.06389 2.06374 2.51830 2.06430 2.79828 2.46307 2.46504 2.34911 2.77022 2.76458 10.03975 2.30551 2.49473 2.68144 2.07823 2.07656 2.06964 2.53596 2.52957 2.57883 2.05066 2.59527 2.05109 2.59649 1.92454 1.96646 2.08385 2.08516 2.20585 1.98326 2.09402 2.05861 2.11170 2.11283 2.12749 2.16379 1.99191 2.01054 2.01080 2.13531 2.13601 2.01187 0.79462 2.14907 1.99111 2.14139 2.03438 1.90634 1.93647 1.85291 1.91304 1.92693 1.92745 2.01942 2.13443 2.29731 1.85141 2.28512 1.84945 2.14861 2.27897 1.86579 2.13843 1.93360 2.08574 2.26383 1.92452 2.13498 2.22368 2.16252 2.10787 2.01279 2.16473 2.09850 2.01995 0.00545 -3.12523 -0.01115 3.11891 -0.01157 3.12035 3.14016 -0.01111 3.13380 -0.00987 0.00296 -3.14071 -3.08632 -0.00425 0.05334 3.13541 0.00335 -3.14013 0.00808 -3.13026 2.61335 -0.52791 3.13612 -0.00367 -0.00577 3.13761 3.14067 -0.00404 -0.00061 3.13786 2.14166 2.99032 -0.21050 -1.05735 1.05342 -3.13511 -0.85029 -2.97528 1.18089 3.13484 -0.00335 0.00077 -3.13741 -3.13388 0.00555 -0.00079 3.13863 -0.00072 -3.14098 3.14021 -0.00004 -0.00045 3.13728 3.14055 -0.00490 0.00053 -3.13876 -3.13986 0.00404 -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 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00003 0.00000 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00026 0.00001 -0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00006 -0.00005 0.00002 -0.00000 0.00005 0.00005 0.00016 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00016 0.00021 -0.00014 -0.00020 -0.00024 -0.00029 -0.00019 -0.00024 0.00005 0.00001 0.00004 -0.00000 0.00013 0.00014 0.00009 0.00009 -0.00005 -0.00002 0.00003 0.00000 0.00059 0.00057 -0.00007 -0.00010 -0.00005 -0.00008 0.00008 0.00011 0.00006 0.00009 -0.00004 -0.00014 -0.00014 -0.00008 -0.00015 -0.00012 0.00012 0.00023 0.00013 -0.00002 0.00004 0.00002 0.00008 0.00002 -0.00010 -0.00002 -0.00014 -0.00001 0.00003 -0.00005 -0.00001 -0.00001 -0.00008 -0.00004 -0.00011 0.00002 0.00014 0.00006 0.00018 0.00003 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00026 0.00001 -0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00006 -0.00005 0.00002 -0.00000 0.00005 0.00005 0.00016 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00016 0.00021 -0.00014 -0.00020 -0.00024 -0.00029 -0.00019 -0.00024 0.00005 0.00001 0.00004 -0.00000 0.00013 0.00014 0.00009 0.00009 -0.00005 -0.00002 0.00003 0.00000 0.00059 0.00057 -0.00007 -0.00010 -0.00005 -0.00008 0.00008 0.00011 0.00006 0.00009 -0.00004 -0.00014 -0.00014 -0.00008 -0.00015 -0.00012 0.00012 0.00023 0.00013 -0.00002 0.00004 0.00002 0.00008 0.00002 -0.00010 -0.00002 -0.00014 -0.00001 0.00003 -0.00005 -0.00001 -0.00001 -0.00008 -0.00004 -0.00011 0.00002 0.00014 0.00006 0.00018 2.70155 2.69090 2.98727 2.06389 2.06374 2.51831 2.06431 2.79829 2.46303 2.46506 2.34911 2.77023 2.76456 10.04001 2.30552 2.49470 2.68148 2.07824 2.07655 2.06963 2.53598 2.52958 2.57885 2.05066 2.59527 2.05109 2.59648 1.92454 1.96647 2.08385 2.08516 2.20583 1.98322 2.09408 2.05862 2.11171 2.11281 2.12747 2.16382 1.99190 2.01057 2.01079 2.13531 2.13600 2.01187 0.79463 2.14908 1.99111 2.14139 2.03440 1.90628 1.93642 1.85293 1.91304 1.92698 1.92750 2.01957 2.13443 2.29732 1.85141 2.28512 1.84945 2.14861 2.27897 1.86579 2.13843 1.93361 2.08572 2.26385 1.92452 2.13495 2.22370 2.16250 2.10788 2.01280 2.16475 2.09851 2.01992 0.00561 -3.12502 -0.01129 3.11871 -0.01181 3.12006 3.13996 -0.01135 3.13385 -0.00987 0.00301 -3.14071 -3.08619 -0.00411 0.05343 3.13551 0.00330 -3.14015 0.00811 -3.13026 2.61394 -0.52734 3.13605 -0.00377 -0.00583 3.13754 3.14076 -0.00393 -0.00055 3.13795 2.14161 2.99017 -0.21064 -1.05743 1.05327 -3.13522 -0.85017 -2.97505 1.18103 3.13482 -0.00330 0.00079 -3.13733 -3.13386 0.00545 -0.00082 3.13849 -0.00074 -3.14095 3.14016 -0.00005 -0.00046 3.13721 3.14050 -0.00501 0.00055 -3.13862 -3.13980 0.00422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000009 0.001501 0.000407 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.254122e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 5 5 7 8 9 9 9 10 11 11 13 14 14 14 18 18 19 19 19 20 20 23 25 27 29 7 8 18 3 4 5 6 11 27 29 10 27 29 15 12 13 14 15 16 17 23 25 20 21 23 22 25 24 26 28 30 1.4296 1.424 1.5808 1.0922 1.0921 1.3326 1.0924 1.4808 1.3034 1.3044 1.2431 1.4659 1.463 5.3128 1.22 1.3202 1.419 1.0998 1.0989 1.0952 1.342 1.3386 1.3647 1.0852 1.3734 1.0854 1.374 1.0184 1.0406 1.1027 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 7 8 3 3 4 2 2 6 1 1 10 10 27 9 5 5 12 11 13 13 13 15 15 16 10 1 1 23 20 20 21 19 19 22 18 18 19 18 18 20 7 7 9 8 8 9 1 1 1 2 2 2 5 5 5 7 8 9 9 9 10 11 11 11 13 14 14 14 14 14 14 15 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 29 29 29 8 18 18 4 5 5 6 11 11 27 29 27 29 29 15 12 13 13 14 15 16 17 16 17 17 14 23 25 25 21 23 23 22 25 25 19 24 24 20 26 26 9 28 28 9 30 30 126.3857 113.6326 119.9787 117.9497 120.9915 121.056 121.896 123.976 114.1278 115.1954 115.2106 122.3441 122.3842 115.2717 45.5284 123.1327 114.0823 122.6927 116.5614 109.2253 110.9517 106.1642 109.6092 110.4049 110.4346 115.7041 122.2941 131.626 106.0782 130.9279 105.9658 123.1063 130.5753 106.9018 122.5228 110.7873 119.5043 129.7081 110.2669 122.3253 127.4077 123.9035 120.772 115.3244 124.0301 120.2352 115.7344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 8 18 7 18 7 7 8 8 3 3 4 4 2 2 6 6 1 1 1 1 27 29 10 10 29 29 10 10 27 27 9 5 12 11 11 11 13 16 17 1 1 25 25 1 1 23 23 21 21 23 23 20 20 21 21 19 19 22 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 11 11 13 13 13 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 7 7 8 8 18 18 18 18 5 5 5 5 11 11 11 11 27 27 29 29 10 10 27 27 27 27 29 29 29 29 15 13 13 14 14 14 15 15 15 23 23 23 23 25 25 25 25 20 20 20 20 23 23 23 23 25 25 25 27 27 29 29 23 25 23 25 6 11 6 11 12 13 12 13 9 28 9 30 15 15 7 28 7 28 8 30 8 30 14 14 14 15 16 17 10 10 10 19 24 19 24 20 26 20 26 22 25 22 25 18 24 18 24 18 26 18 0.3125 -179.0628 -0.6387 178.7006 -0.6629 178.7829 179.9177 -0.6365 179.5535 -0.5657 0.1697 -179.9495 -176.8329 -0.2432 3.0562 179.6459 0.1919 -179.9163 0.4631 -179.3506 149.7342 -30.2471 179.6867 -0.2105 -0.3309 179.772 179.9473 -0.2314 -0.0352 179.7862 122.708 171.3325 -12.0609 -60.5818 60.3566 -179.6285 -48.7182 -170.471 67.6603 179.613 -0.1917 0.0442 -179.7605 -179.5579 0.3179 -0.0455 179.8303 -0.0415 -179.9649 179.921 -0.0024 -0.0261 179.753 179.9401 -0.2808 0.0302 -179.8377 -179.9008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 330 A 312 A 312 534 330 65 64 1266.5202453105 30 30 30 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 -0.0193913782 0.000000 4.810429 0.000000 5.131273 1.092165 0.000000 5.386624 1.092083 1.871772 0.000000 4.113351 1.332629 2.113664 2.114260 0.000000 4.183198 2.123102 3.095967 2.473215 1.092381 0.000000 1.429587 5.854253 6.129654 6.293756 5.340640 5.383221 0.000000 1.423965 3.744823 3.874524 4.480101 3.197761 3.610463 2.546881 0.000000 2.730761 5.105027 4.982433 5.579376 5.099898 5.572317 2.445278 2.444939 0.000000 3.973850 5.683502 5.390162 6.082354 5.921410 6.490995 3.565641 3.565502 1.243093 0.000000 3.825574 2.484797 2.738134 3.478290 1.480787 2.169903 5.193258 2.806621 5.018889 5.909385 0.000000 3.804602 3.589632 3.951234 4.488979 2.378254 2.594841 5.233842 3.139044 5.552013 6.572619 1.220024 0.000000 4.332869 2.766028 2.468001 3.858025 2.351788 3.306181 5.592637 3.050635 4.893710 5.588818 1.320155 2.229612 0.000000 4.593391 4.176136 3.800526 5.267282 3.657707 4.491047 5.809784 3.429325 5.187946 5.873984 2.330560 2.635783 1.418956 0.000000 3.801543 4.580732 4.311447 5.638344 3.948438 4.663760 4.951306 2.793784 4.529661 5.312808 2.625194 2.701716 2.061695 1.099753 0.000000 5.236926 4.753765 4.495077 5.831103 4.066922 4.765919 6.528615 4.226556 6.177737 6.927897 2.649406 2.573743 2.082321 1.098869 1.796695 0.000000 5.320326 4.599650 3.976925 5.669829 4.365595 5.310543 6.408415 4.067472 5.404783 5.879397 3.215650 3.698078 2.019450 1.095207 1.802446 1.802043 0.000000 1.580807 5.368706 5.888984 5.923286 4.359018 4.109963 2.520818 2.603112 4.309897 5.552769 3.996487 3.526420 4.832545 5.038093 4.292686 5.382795 5.960973 0.000000 3.743742 7.157532 7.827803 7.598669 6.013232 5.460916 4.240449 4.832271 6.409213 7.638004 5.697222 4.908589 6.704703 6.827850 6.122619 6.903833 7.834732 2.234991 0.000000 3.782814 6.401953 7.079075 6.919898 5.154222 4.600495 4.686189 4.521022 6.508504 7.750384 4.732731 3.807506 5.808879 5.950369 5.392215 5.888061 7.011663 2.225734 1.364658 0.000000 4.698534 8.179874 8.880700 8.566829 7.042737 6.428701 4.989209 5.865294 7.284285 8.491711 6.766760 5.950661 7.786481 7.883817 7.160536 7.923991 8.889567 3.262858 1.085165 2.231625 0.000000 4.764762 6.787474 7.494441 7.303985 5.484338 4.868912 5.747522 5.338768 7.465054 8.700411 5.031106 3.983155 6.149501 6.271659 5.844826 6.027505 7.359307 3.251938 2.228729 1.085391 2.781553 0.000000 2.562543 6.578323 7.159603 7.028311 5.574925 5.178292 2.876238 3.829177 5.119536 6.331984 5.298606 4.736943 6.170490 6.322135 5.524904 6.607337 7.243175 1.341975 1.373360 2.186193 2.166036 3.254973 0.000000 2.725503 7.089072 7.625743 7.484466 6.210346 5.863813 2.496427 4.129594 4.916970 6.061794 6.005704 5.568338 6.781206 6.925400 6.062062 7.316807 7.768809 2.045543 2.170355 3.185607 2.619728 4.237436 1.018421 0.000000 2.664959 5.223252 5.817256 5.832595 4.012285 3.645834 3.820610 3.190044 5.322367 6.551889 3.515560 2.726915 4.534933 4.738673 4.172092 4.830932 5.777532 1.338589 2.200101 1.374001 3.268329 2.160911 2.141894 3.102099 0.000000 2.960583 4.523329 5.072350 5.233949 3.254141 3.015396 4.306922 2.993838 5.359440 6.537896 2.584617 1.696563 3.645743 3.904913 3.511522 3.931247 4.975165 2.089107 3.212575 2.169768 4.259776 2.591213 3.137140 4.049100 1.040607 0.000000 2.308467 5.925483 6.021987 6.330830 5.685988 5.912034 1.303399 2.829374 1.465938 2.375737 5.608927 5.888034 5.758212 5.994433 5.185500 6.863713 6.392730 3.709270 5.540648 5.920318 6.288136 6.960843 4.179081 3.755894 4.938465 5.259467 0.000000 3.339713 6.883134 6.958078 7.205691 6.723805 6.923836 2.094171 3.929184 2.178966 2.603233 6.703235 6.987208 6.820188 7.030276 6.204848 7.916665 7.363423 4.613537 6.228035 6.772934 6.852999 7.839054 4.855807 4.239735 5.898913 6.299678 1.102725 0.000000 2.304697 3.924887 3.783906 4.587628 3.811816 4.408111 2.827827 1.304445 1.462951 2.373510 3.592530 4.199166 3.437205 3.819471 3.268220 4.804709 4.131319 3.764199 5.993226 5.794608 6.984508 6.637582 4.865559 4.961802 4.482938 4.283912 2.473925 3.456250 0.000000 3.333010 3.569914 3.141817 4.296140 3.730173 4.541494 3.928862 2.090140 2.181644 2.608447 3.511958 4.344862 3.007526 3.459908 3.173003 4.528341 3.532329 4.686887 6.919683 6.573829 7.944026 7.324482 5.867662 6.032321 5.216376 4.826354 3.460435 4.342656 1.103419 0.000000 C10H12BN4O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.94299999999993 AuxInfo=1/0/N:19,20,27,29,9,18,1,23,25,7,8,10;2,14,5,11,12,13/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;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:.8565,1.0379,-.0622;-2.7531,-1.2761,2.1186;-3.6003,-.9668,1.5025;-2.8321,-1.1457,3.2;-1.6527,-1.7856,1.5661;-.7941,-2.0931,2.1675;1.3256,2.383,.0578;-.5001,.6248,-.191;-1.0355,3.007,-.0645;-1.8979,3.9023,-.0618;-1.4759,-1.9895,.1101;-.4843,-2.5088,-.375;-2.5169,-1.6245,-.6152;-2.3382,-1.6171,-2.0228;-1.5364,-.9106,-2.2824;-2.0799,-2.6196,-2.3914;-3.2912,-1.2867,-2.4494;2.0109,-.0414,-.0266;4.1006,-.823,.1058;3.2542,-1.8874,-.0081;5.1814,-.7804,.1931;3.4598,-2.9527,-.0396;3.3044,.2959,.0916;3.5623,1.2788,.1586;1.9805,-1.3783,-.087;1.0913,-1.9111,-.1787;.3967,3.2973,.0513;.656,4.3656,.1373;-1.3779,1.5897,-.1837;-2.4543,1.3622,-.2676; 0.4224882 0.3847929 0.2344355 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= 328 328 328 328 328 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -856.930585155945 -856.930585156 1 0.7775 8.488356857877e+02 -4.530806902161e+03 1.558539777285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572638018 LenY= 1572528677 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. 0.7775 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9046 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= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.43D-14 1.08D-09 XBig12= 2.09D+02 6.16D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.43D-14 1.08D-09 XBig12= 3.26D+01 8.20D-01. 90 vectors produced by pass 2 Test12= 3.43D-14 1.08D-09 XBig12= 1.46D+00 2.68D-01. 90 vectors produced by pass 3 Test12= 3.43D-14 1.08D-09 XBig12= 2.99D-02 2.28D-02. 90 vectors produced by pass 4 Test12= 3.43D-14 1.08D-09 XBig12= 3.28D-04 3.32D-03. 90 vectors produced by pass 5 Test12= 3.43D-14 1.08D-09 XBig12= 3.85D-06 2.66D-04. 90 vectors produced by pass 6 Test12= 3.43D-14 1.08D-09 XBig12= 3.87D-08 3.07D-05. 65 vectors produced by pass 7 Test12= 3.43D-14 1.08D-09 XBig12= 3.80D-10 2.66D-06. 17 vectors produced by pass 8 Test12= 3.43D-14 1.08D-09 XBig12= 3.18D-12 1.85D-07. 3 vectors produced by pass 9 Test12= 3.43D-14 1.08D-09 XBig12= 3.04D-14 2.81D-08. 1 vectors produced by pass 10 Test12= 3.43D-14 1.08D-09 XBig12= 4.61D-16 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 716 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.397 -37.782 178.851 -1.430 4.299 103.265 211.912 -39.228 190.729 -2.936 7.545 114.753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B C H H C H N N C O C O O C H H H C C C H H N H N H C H C H 11 13 1 1 13 1 14 14 13 17 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 1 13 1 0.03290 0.00003 0.00001 0.00000 0.00003 0.00002 -0.02984 -0.02939 -0.03910 0.14138 -0.00007 -0.00042 -0.00002 -0.00012 0.00001 -0.00000 0.00001 -0.02272 -0.00031 -0.00054 -0.00018 -0.00017 0.01302 -0.00067 0.01225 -0.00061 0.03561 -0.00349 0.03773 -0.00367 47.19151 0.03756 0.03682 0.00386 0.03395 0.07268 -9.64054 -9.49568 -43.95877 -85.70194 -0.08249 0.25291 0.01446 -0.13171 0.02447 -0.01260 0.04009 -25.53934 -0.34299 -0.60540 -0.82568 -0.77990 4.20734 -2.99751 3.95764 -2.72576 40.03513 -15.58502 42.41261 -16.39222 16.83910 0.01340 0.01314 0.00138 0.01211 0.02593 -3.43998 -3.38829 -15.68558 -30.58058 -0.02943 0.09024 0.00516 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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) 0 2-A -856.9305852 0.777483 0. 0.750462 9.498E-10 5.68E-6 0.2301931 0.2475231 -856.6830621 -856.6821179 -856.7489142 15.4601339,-11.0682009,-4.391933,3.325536,0.4584703,-9.1711562 C01 [X(C10H12B1N4O3)] 1.9927049 -2.1681326 -1.6365355 0.4396228 -0.1309147 -0.138468 -0.208982 0.3265866 0.1370322 -0.1817553 0.1240215 0.2836254 -0.0112426 -0.0553155 -0.0812596 -0.1147984 -0.1391984 -0.0244422 -0.0413976 -0.094218 0.0730403 0.0577564 0.052429 -0.0021119 0.0735684 0.1037387 0.0095871 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AuxInfo=1/0/N:19,20,27,29,9,18,1,23,25,7,8,10;2,14,5,11,12,13/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;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:1.0125,1.0152,.5649;-2.2696,-2.2977,1.7451;-3.1951,-1.75,1.5547;-2.1493,-2.7766,2.7192;-1.3118,-2.3688,.8212;-.3775,-2.9064,.9986;1.5643,2.1049,1.3078;-.365,.6658,.4749;-.7459,2.5699,1.9606;-1.5469,3.2747,2.5986;-1.4059,-1.7441,-.518;-.5437,-1.8657,-1.3726;-2.5383,-1.1009,-.734;-2.611,-.3248,-1.9197;-1.8323,.4513,-1.8929;-2.4741,-.954,-2.8102;-3.6061,.1327,-1.9241;2.0978,.1507,-.1925;4.1348,-.4666,-.8743;3.2278,-1.3438,-1.394;5.2148,-.4206,-.9699;3.3694,-2.2106,-2.0318;3.4075,.4387,-.141;3.7236,1.2417,.3997;1.9882,-.9411,-.9593;1.0705,-1.3861,-1.1658;.6973,2.827,1.9602;1.0225,3.6916,2.5625;-1.1767,1.4258,1.157;-2.2613,1.223,1.1548; Gaussian 16 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C10H12BN4O3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.94299999999993 AuxInfo=1/0/N:19,20,27,29,9,18,1,23,25,7,8,10;2,14,5,11,12,13/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;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:1.0125,1.0152,.5649;-2.2696,-2.2977,1.7451;-3.1951,-1.75,1.5547;-2.1493,-2.7766,2.7192;-1.3118,-2.3688,.8212;-.3775,-2.9064,.9986;1.5643,2.1049,1.3078;-.365,.6658,.4749;-.7459,2.5699,1.9606;-1.5469,3.2747,2.5986;-1.4059,-1.7441,-.518;-.5437,-1.8657,-1.3726;-2.5383,-1.1009,-.734;-2.611,-.3248,-1.9197;-1.8323,.4513,-1.8929;-2.4741,-.954,-2.8102;-3.6061,.1327,-1.9241;2.0978,.1507,-.1925;4.1348,-.4666,-.8743;3.2278,-1.3438,-1.394;5.2148,-.4206,-.9699;3.3693,-2.2106,-2.0318;3.4075,.4387,-.141;3.7236,1.2417,.3997;1.9882,-.9411,-.9593;1.0705,-1.3861,-1.1658;.6973,2.827,1.9602;1.0225,3.6916,2.5625;-1.1767,1.4258,1.157;-2.2613,1.223,1.1548; chk=19_adduct_COOMe_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 29 30 11 12 1 1 12 1 14 14 12 16 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 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 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 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 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 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_COOMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 828 A 726 A 726 1122 828 65 64 1266.5202453105 30 30 30 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 -0.0193913782 0.000000 4.810429 0.000000 5.131273 1.092165 0.000000 5.386624 1.092083 1.871772 0.000000 4.113351 1.332629 2.113664 2.114260 0.000000 4.183198 2.123102 3.095967 2.473215 1.092381 0.000000 1.429587 5.854253 6.129654 6.293756 5.340640 5.383221 0.000000 1.423965 3.744823 3.874524 4.480101 3.197761 3.610463 2.546881 0.000000 2.730761 5.105027 4.982433 5.579376 5.099898 5.572317 2.445278 2.444939 0.000000 3.973850 5.683502 5.390162 6.082354 5.921410 6.490995 3.565641 3.565502 1.243093 0.000000 3.825574 2.484797 2.738134 3.478290 1.480787 2.169903 5.193258 2.806621 5.018889 5.909385 0.000000 3.804602 3.589632 3.951234 4.488979 2.378254 2.594841 5.233842 3.139044 5.552013 6.572619 1.220024 0.000000 4.332869 2.766028 2.468001 3.858025 2.351788 3.306181 5.592637 3.050635 4.893710 5.588818 1.320155 2.229612 0.000000 4.593391 4.176136 3.800526 5.267282 3.657707 4.491047 5.809784 3.429325 5.187946 5.873984 2.330560 2.635783 1.418956 0.000000 3.801543 4.580732 4.311447 5.638344 3.948438 4.663760 4.951306 2.793784 4.529661 5.312808 2.625194 2.701716 2.061695 1.099753 0.000000 5.236926 4.753765 4.495077 5.831103 4.066922 4.765919 6.528615 4.226556 6.177737 6.927897 2.649406 2.573743 2.082321 1.098869 1.796695 0.000000 5.320326 4.599650 3.976925 5.669829 4.365595 5.310543 6.408415 4.067472 5.404783 5.879397 3.215650 3.698078 2.019450 1.095207 1.802446 1.802043 0.000000 1.580807 5.368706 5.888984 5.923286 4.359018 4.109963 2.520818 2.603112 4.309897 5.552769 3.996487 3.526420 4.832545 5.038093 4.292686 5.382795 5.960973 0.000000 3.743742 7.157532 7.827803 7.598669 6.013232 5.460916 4.240449 4.832271 6.409213 7.638004 5.697222 4.908589 6.704703 6.827850 6.122619 6.903833 7.834732 2.234991 0.000000 3.782814 6.401953 7.079075 6.919898 5.154222 4.600495 4.686189 4.521022 6.508504 7.750384 4.732731 3.807506 5.808879 5.950369 5.392215 5.888061 7.011663 2.225734 1.364658 0.000000 4.698534 8.179874 8.880700 8.566829 7.042737 6.428701 4.989209 5.865294 7.284285 8.491711 6.766760 5.950661 7.786481 7.883817 7.160536 7.923991 8.889567 3.262858 1.085165 2.231625 0.000000 4.764762 6.787474 7.494441 7.303985 5.484338 4.868912 5.747522 5.338768 7.465054 8.700411 5.031106 3.983155 6.149501 6.271659 5.844826 6.027505 7.359307 3.251938 2.228729 1.085391 2.781553 0.000000 2.562543 6.578323 7.159603 7.028311 5.574925 5.178292 2.876238 3.829177 5.119536 6.331984 5.298606 4.736943 6.170490 6.322135 5.524904 6.607337 7.243175 1.341975 1.373360 2.186193 2.166036 3.254973 0.000000 2.725503 7.089072 7.625743 7.484466 6.210346 5.863813 2.496427 4.129594 4.916970 6.061794 6.005704 5.568338 6.781206 6.925400 6.062062 7.316807 7.768809 2.045543 2.170355 3.185607 2.619728 4.237436 1.018421 0.000000 2.664959 5.223252 5.817256 5.832595 4.012285 3.645834 3.820610 3.190044 5.322367 6.551889 3.515560 2.726915 4.534933 4.738673 4.172092 4.830932 5.777532 1.338589 2.200101 1.374001 3.268329 2.160911 2.141894 3.102099 0.000000 2.960583 4.523329 5.072350 5.233949 3.254141 3.015396 4.306922 2.993838 5.359440 6.537896 2.584617 1.696563 3.645743 3.904913 3.511522 3.931247 4.975165 2.089107 3.212575 2.169768 4.259776 2.591213 3.137140 4.049100 1.040607 0.000000 2.308467 5.925483 6.021987 6.330830 5.685988 5.912034 1.303399 2.829374 1.465938 2.375737 5.608927 5.888034 5.758212 5.994433 5.185500 6.863713 6.392730 3.709270 5.540648 5.920318 6.288136 6.960843 4.179081 3.755894 4.938465 5.259467 0.000000 3.339713 6.883134 6.958078 7.205691 6.723805 6.923836 2.094171 3.929184 2.178966 2.603233 6.703235 6.987208 6.820188 7.030276 6.204848 7.916665 7.363423 4.613537 6.228035 6.772934 6.852999 7.839054 4.855807 4.239735 5.898913 6.299678 1.102725 0.000000 2.304697 3.924887 3.783906 4.587628 3.811816 4.408111 2.827827 1.304445 1.462951 2.373510 3.592530 4.199166 3.437205 3.819471 3.268220 4.804709 4.131319 3.764199 5.993226 5.794608 6.984508 6.637582 4.865559 4.961802 4.482938 4.283912 2.473925 3.456250 0.000000 3.333010 3.569914 3.141817 4.296140 3.730173 4.541494 3.928862 2.090140 2.181644 2.608447 3.511958 4.344862 3.007526 3.459908 3.173003 4.528341 3.532329 4.686887 6.919683 6.573829 7.944026 7.324482 5.867662 6.032321 5.216376 4.826354 3.460435 4.342656 1.103419 0.000000 C10H12BN4O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.94299999999993 AuxInfo=1/0/N:19,20,27,29,9,18,1,23,25,7,8,10;2,14,5,11,12,13/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;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:.8565,1.0379,-.0622;-2.7531,-1.2761,2.1186;-3.6003,-.9668,1.5025;-2.8321,-1.1457,3.2;-1.6527,-1.7856,1.5661;-.7941,-2.0931,2.1675;1.3256,2.383,.0578;-.5001,.6248,-.191;-1.0355,3.007,-.0645;-1.8979,3.9023,-.0618;-1.4759,-1.9895,.1101;-.4843,-2.5088,-.375;-2.5169,-1.6245,-.6152;-2.3382,-1.6171,-2.0228;-1.5364,-.9106,-2.2824;-2.0799,-2.6196,-2.3914;-3.2912,-1.2867,-2.4494;2.0109,-.0414,-.0266;4.1006,-.823,.1058;3.2542,-1.8874,-.0081;5.1814,-.7804,.1931;3.4598,-2.9527,-.0396;3.3044,.2959,.0916;3.5623,1.2788,.1586;1.9805,-1.3783,-.087;1.0913,-1.9111,-.1787;.3967,3.2973,.0513;.656,4.3656,.1373;-1.3779,1.5897,-.1837;-2.4543,1.3622,-.2676; 0.4224882 0.3847929 0.2344355 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= 817 817 817 817 817 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -857.436838722586 -857.544592533478 -0.107753810892 -857.877687589347 -0.333095055869 -857.878507436240 -0.000819846893 -857.878562067182 -0.000054630942 -857.878583473320 -0.000021406138 -857.878586101469 -0.000002628149 -857.878587577692 -0.000001476222 -857.878588198377 -0.000000620685 -857.878588345837 -0.000000147460 -857.878588376200 -0.000000030363 -857.878588384295 -0.000000008095 -857.878588386986 -0.000000002691 -857.878588387553 -0.000000000567 -857.878588387753 -0.000000000200 -857.878588387773 -0.000000000020 -857.878588388 16 0.7748 8.537492729979e+02 -4.537287161198e+03 1.559158445880e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571475146 LenY= 1570788734 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. 0.7748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B C H H C H N N C O C O O C H H H C C C H H N H N H C H C H 11 13 1 1 13 1 14 14 13 17 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 1 13 1 0.00929 0.00002 0.00000 -0.00000 0.00002 0.00001 -0.01457 -0.01441 -0.02686 0.04495 -0.00005 -0.00036 -0.00003 -0.00009 -0.00000 -0.00000 0.00001 -0.01555 -0.00107 -0.00115 -0.00020 -0.00020 0.00571 -0.00066 0.00515 -0.00060 0.00840 -0.00334 0.00885 -0.00351 13.32529 0.02736 0.01521 -0.00188 0.01799 0.03778 -4.70693 -4.65574 -30.19703 -27.24629 -0.06013 0.21591 0.01593 -0.10357 -0.00461 -0.02006 0.03701 -17.47700 -1.20711 -1.28728 -0.88929 -0.87750 1.84396 -2.95605 1.66545 -2.68660 9.44715 -14.93984 9.95373 -15.69096 4.75480 0.00976 0.00543 -0.00067 0.00642 0.01348 -1.67955 -1.66129 -10.77505 -9.72215 -0.02146 0.07704 0.00568 -0.03696 -0.00165 -0.00716 0.01320 -6.23623 -0.43073 -0.45933 -0.31732 -0.31311 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1.64668 1.65781 1.65980 1.66913 1.67822 1.68328 1.70074 1.70630 1.71095 1.71898 1.72636 1.72908 1.73429 1.74631 1.75395 1.77550 1.78372 1.79427 1.80111 1.81527 1.81983 1.83908 1.84333 1.85281 1.86547 1.87196 1.87367 1.88978 1.90496 1.92658 1.93580 1.95154 1.95751 1.97113 1.97383 1.97602 1.98645 2.00384 2.02977 2.04952 2.06534 2.07473 2.08668 2.09249 2.09776 2.11355 2.13613 2.14944 2.15725 2.16789 2.19170 2.19433 2.20622 2.20949 2.23802 2.24519 2.26620 2.28313 2.29095 2.29235 2.30039 2.31621 2.33170 2.34404 2.36807 2.37793 2.39794 2.40120 2.40381 2.42130 2.44728 2.46834 2.47205 2.48573 2.49935 2.50233 2.50978 2.52914 2.53962 2.55257 2.55325 2.56667 2.58385 2.61586 2.62472 2.63225 2.65171 2.65559 2.65871 2.67250 2.68281 2.70117 2.71146 2.71671 2.72060 2.73534 2.75462 2.76479 2.77346 2.78477 2.79108 2.80609 2.81243 2.81447 2.82270 2.82993 2.84431 2.85156 2.85732 2.86663 2.87274 2.88129 2.89575 2.91445 2.93468 2.93938 2.94605 2.95262 2.96058 2.96688 2.98182 2.98960 2.99397 2.99878 3.00457 3.02256 3.02863 3.03312 3.03764 3.04349 3.06158 3.06698 3.07134 3.07857 3.08189 3.09428 3.09879 3.10586 3.11495 3.12236 3.13384 3.13540 3.14255 3.15443 3.16771 3.17285 3.18080 3.19370 3.19651 3.20082 3.20969 3.21416 3.21921 3.22517 3.23101 3.23536 3.24221 3.25307 3.26153 3.26802 3.27527 3.29245 3.30044 3.30963 3.31889 3.32278 3.32584 3.33942 3.34963 3.35841 3.36243 3.38441 3.39159 3.40208 3.40594 3.41296 3.42040 3.42369 3.42503 3.43687 3.44872 3.45317 3.46395 3.47235 3.48488 3.48899 3.49218 3.50256 3.50912 3.51240 3.54617 3.55151 3.55543 3.56457 3.56660 3.57731 3.59416 3.60252 3.61628 3.62395 3.63376 3.64651 3.65222 3.65818 3.66632 3.68305 3.68593 3.68801 3.69913 3.70530 3.72484 3.73141 3.75148 3.75344 3.75845 3.76321 3.77168 3.78487 3.80273 3.81374 3.81936 3.83080 3.84361 3.84990 3.85773 3.86789 3.88906 3.89618 3.90695 3.91490 3.91939 3.92652 3.93338 3.94671 3.95083 3.95758 3.98119 3.98902 3.99862 4.00224 4.01636 4.02059 4.03254 4.03721 4.04751 4.04981 4.05525 4.08100 4.09233 4.10376 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-09-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-857.8785884 S2=0.77481 S2-1=0. 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