Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 72 73 355 (5D, 7F) def2SVP 99 99 C1[X(C10H15B2N4O4)] C1[X(C10H15B2N4O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 261.7534 0 2 AuxInfo=1/0/N:2,3,10,11,1,34,14,6,8,18,19;26,30,16,21,20,25,24,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3HHBHCHN2N2C3C3OOO1O1CHHHCHHHBH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s11;s1;;s15;s16;s10s14;s11s14;s16;s16;s20;s21;s20;s21;s23;s26;s26;s26;s22;s30;s30;s30;s10s11;s34;/rC:-.3564,-2.0816,.0672;1.6782,-2.3901,-.9085;1.8742,-2.4002,.4254;2.4001,-2.5818,-1.7014;2.7958,-2.5771,.9769;.4005,-1.88,-1.1722;-.0908,-2.1699,-2.008;.719,-1.8708,1.0441;.4915,-2.1874,1.9783;-3.7727,-.7109,-.7712;-3.0612,.1352,1.5732;-4.4695,-.8007,-1.6359;-3.2073,.6978,2.5219;-1.6918,-1.2024,.2103;.681,.3104,1.1515;1.0376,1.3282,.8868;1.3135,1.8494,1.8125;-2.6142,-1.308,-.9057;-1.9082,-.4776,1.4444;-.0638,2.089,.1993;2.2636,1.1331,.0396;-.5728,1.391,-.8082;3.2318,.5323,.7581;-.4508,3.1856,.5206;2.4187,1.4562,-1.1079;4.385,.1583,.0389;5.0883,-.2563,.7723;4.1349,-.6077,-.7113;4.837,1.0209,-.474;-1.668,1.9581,-1.4962;-1.9656,1.2176,-2.2461;-2.5061,2.1334,-.8052;-1.3802,2.9101,-1.9693;-4.1695,.0966,.4909;-5.2464,.6604,.6137; /usr/local/CompChem/Gaussian/g16/g16 Output=15_adduct_2COOMe_neutro.log chk=15_adduct_2COOMe_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 31 32 33 34 35 12 12 12 1 1 14 1 14 1 12 12 1 1 11 1 12 1 14 14 12 12 16 16 16 16 12 1 1 1 12 1 1 1 11 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 0 0 0 1 1 2 1 2 1 0 0 1 1 3 1 0 1 2 2 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 6 8 8 10 10 10 11 11 11 14 14 15 16 16 16 20 20 21 21 22 23 26 26 26 30 30 30 34 6 8 14 3 4 6 5 8 7 9 15 12 18 34 13 19 34 18 19 16 17 20 21 22 24 23 25 30 26 27 28 29 31 32 33 35 1.4662 1.468 1.6052 1.3482 1.0893 1.4008 1.0885 1.4134 1.0119 1.0123 2.1842 1.1141 1.3103 1.5499 1.1126 1.312 1.5496 1.4517 1.4474 1.1105 1.0976 1.5048 1.503 1.3272 1.2064 1.347 1.2022 1.4122 1.4095 1.0974 1.101 1.1007 1.0951 1.1003 1.1013 1.2217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 6 6 8 3 3 4 2 2 5 1 1 2 1 1 1 3 3 9 12 12 18 13 13 19 1 1 18 8 15 15 15 17 17 20 10 11 16 16 22 16 16 23 20 21 23 23 23 27 27 28 22 22 22 31 31 32 10 10 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 8 8 8 10 10 10 11 11 11 14 14 14 15 16 16 16 16 16 16 18 19 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 8 14 14 4 6 6 5 8 8 2 7 7 3 9 15 9 15 15 18 34 34 19 34 34 18 19 19 16 17 20 21 20 21 21 14 14 22 24 24 23 25 25 30 26 27 28 29 28 29 29 31 32 33 32 33 33 11 35 35 99.4776 115.4381 118.1268 128.4969 108.761 122.108 128.728 108.1459 122.0803 105.1689 114.0892 119.6092 104.6924 113.8652 99.4043 118.065 114.1912 105.2547 115.8829 120.9237 123.1864 115.8069 120.9419 123.2512 114.85 118.3362 126.6434 153.8947 108.3542 109.7103 106.1016 109.2214 109.3894 113.9005 116.7272 116.6796 111.2019 124.9322 123.8626 110.0955 127.4698 122.431 117.1365 115.7387 106.4763 110.2707 111.4543 109.7617 110.1395 108.7205 105.8315 110.4093 110.7168 109.3115 111.1875 109.337 113.4897 123.2221 123.2836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 14 14 6 6 6 14 14 14 6 6 8 8 4 4 6 6 3 3 4 4 2 2 2 5 5 5 1 3 9 12 34 12 12 18 18 13 34 13 13 19 19 1 19 1 18 8 8 8 15 15 17 17 21 21 15 15 17 17 20 20 16 24 16 25 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 21 21 22 22 22 23 23 23 6 6 6 6 8 8 8 8 8 8 14 14 14 14 3 3 3 3 6 6 6 6 8 8 8 8 8 8 15 15 15 18 18 34 34 34 34 19 19 34 34 34 34 18 18 19 19 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 23 23 30 30 30 26 26 26 2 7 2 7 3 9 15 3 9 15 18 19 18 19 5 8 5 8 1 7 1 7 1 9 15 1 9 15 16 16 16 14 14 11 35 11 35 14 14 10 35 10 35 10 10 11 11 17 20 21 22 24 22 24 22 24 23 25 23 25 23 25 30 30 26 26 31 32 33 27 28 29 34.5353 167.5327 162.0284 -64.9742 -34.9231 -165.303 83.2953 -160.5871 69.033 -42.3687 53.066 -131.3601 170.5187 -13.9074 1.6732 169.9834 -169.2194 -0.9091 -22.1446 -151.9723 166.2651 36.4375 23.5274 151.3919 -84.1091 -167.224 -39.3595 85.1395 -98.1413 12.7282 143.8085 179.9885 0.9439 -178.6962 0.5417 0.3018 179.5397 -179.2896 0.7176 178.7896 -0.4477 -1.2179 179.5447 173.5341 -1.6095 -174.2419 0.7511 -123.179 117.6571 -5.8027 -51.5167 127.8439 -170.1461 9.2144 67.2337 -113.4058 -63.6557 117.0324 53.027 -126.2849 175.5551 -3.7568 176.5991 -2.7696 173.3021 -7.3449 -177.3522 -59.1701 62.0581 176.7128 -64.2682 56.5794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 375 A 355 A 605 375 1587.9993183607 35 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 76 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00266 0.00339 0.00420 0.00632 0.00724 0.00919 0.01027 0.01292 0.01364 0.01455 0.01584 0.01794 0.01882 0.01928 0.02024 0.02111 0.02475 0.02608 0.02695 0.03102 0.03170 0.03687 0.04172 0.04617 0.05182 0.05502 0.05706 0.06447 0.07945 0.09813 0.10192 0.10377 0.10521 0.10634 0.11258 0.13490 0.15732 0.15862 0.15960 0.15968 0.15996 0.16016 0.16048 0.16079 0.16105 0.16127 0.16280 0.17597 0.20617 0.22112 0.22496 0.23119 0.23153 0.23390 0.24325 0.24650 0.25100 0.25343 0.25868 0.26075 0.27305 0.27525 0.27751 0.28659 0.30005 0.30577 0.31490 0.32185 0.32360 0.33543 0.33594 0.33609 0.33688 0.33890 0.33972 0.34178 0.34895 0.34999 0.35126 0.37221 0.38454 0.39180 0.39922 0.42032 0.43350 0.43812 0.44596 0.45282 0.47179 0.48872 0.50949 0.59176 0.59620 0.60696 0.65535 0.69579 1.01404 1.03131 -8.13356777e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.53294 2.52916 2.99583 2.57980 2.05076 2.59202 2.05107 2.59963 1.93187 1.94055 6.95469 2.09096 2.48137 2.94099 2.09037 2.48616 2.94127 2.71131 2.69739 2.08403 2.06920 2.85946 2.84417 2.53795 2.26055 2.55904 2.26406 2.68276 2.68455 2.07233 2.07837 2.07558 2.07183 2.07848 2.07639 2.28889 1.84945 2.10942 2.32415 2.28256 1.84976 2.15087 2.27883 1.86278 2.14155 1.93679 2.05506 2.29129 1.92599 2.15017 1.60003 2.20692 2.73933 0.56469 2.02857 2.12286 2.13176 2.02188 2.12105 2.14023 1.93553 2.08397 2.26349 1.76258 1.93113 1.80749 1.93213 1.88846 1.90305 1.99970 2.02272 2.01450 1.94771 2.17573 2.15954 1.95783 2.19527 2.13004 2.01994 2.02392 1.85368 1.93468 1.93224 1.92993 1.91834 1.89509 1.85494 1.91802 1.93600 1.92618 1.92511 1.90341 1.99352 2.14626 2.14340 -0.00253 -3.13607 3.12219 -0.01135 0.00327 3.12989 -3.01748 -3.11847 0.00816 0.14398 -0.00662 -3.12891 3.11273 -0.00956 0.00659 -3.14088 -3.13456 0.00115 0.00085 3.13295 -3.14035 -0.00825 -0.00280 -3.12882 2.82591 3.13349 0.00747 -0.32098 -2.38319 1.05129 0.54507 -3.13449 0.00760 3.13772 -0.00342 -0.00440 3.13764 -3.11579 0.01892 3.12399 -0.01805 -0.01033 3.13081 -3.11716 0.00258 3.10170 -0.01645 3.13141 1.11142 -1.03994 -1.48341 1.63707 2.74972 -0.41298 0.62279 -2.53992 0.57352 -2.55783 2.70190 -0.42944 -1.46233 1.68951 2.97712 -0.14359 -3.12645 0.00534 -3.12741 -1.04317 1.06296 3.04562 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2.28889 1.84944 2.10941 2.32417 2.28256 1.84976 2.15086 2.27884 1.86278 2.14155 1.93679 2.05507 2.29129 1.92600 2.15017 1.60002 2.20691 2.73933 0.56472 2.02857 2.12286 2.13176 2.02188 2.12105 2.14023 1.93553 2.08398 2.26349 1.76264 1.93113 1.80749 1.93214 1.88845 1.90305 1.99971 2.02272 2.01450 1.94770 2.17572 2.15955 1.95783 2.19527 2.13004 2.01994 2.02392 1.85369 1.93468 1.93224 1.92992 1.91834 1.89509 1.85494 1.91801 1.93600 1.92618 1.92512 1.90342 1.99352 2.14626 2.14341 -0.00254 -3.13607 3.12217 -0.01136 0.00328 3.12990 -3.01745 -3.11845 0.00818 0.14401 -0.00662 -3.12890 3.11272 -0.00956 0.00657 -3.14088 -3.13458 0.00116 0.00085 3.13295 -3.14034 -0.00824 -0.00281 -3.12883 2.82586 3.13350 0.00747 -0.32103 -2.38320 1.05132 0.54504 -3.13452 0.00765 3.13777 -0.00331 -0.00443 3.13767 -3.11589 0.01899 3.12414 -0.01796 -0.01036 3.13072 -3.11714 0.00258 3.10163 -0.01651 3.13143 1.11144 -1.03993 -1.48338 1.63710 2.74977 -0.41294 0.62284 -2.53987 0.57351 -2.55783 2.70189 -0.42946 -1.46235 1.68949 2.97710 -0.14362 -3.12645 0.00534 -3.12748 -1.04324 1.06288 3.04554 -1.14054 0.96370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000315 0.000077 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.110031e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 6 8 8 10 10 10 11 11 11 14 14 15 16 16 16 20 20 21 21 22 23 26 26 26 30 30 30 34 6 8 14 3 4 6 5 8 7 9 15 12 18 34 13 19 34 18 19 16 17 20 21 22 24 23 25 30 26 27 28 29 31 32 33 35 1.3404 1.3384 1.5853 1.3652 1.0852 1.3716 1.0854 1.3757 1.0223 1.0269 3.6803 1.1065 1.3131 1.5563 1.1062 1.3156 1.5565 1.4348 1.4274 1.1028 1.095 1.5132 1.5051 1.343 1.1962 1.3542 1.1981 1.4197 1.4206 1.0966 1.0998 1.0984 1.0964 1.0999 1.0988 1.2112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 6 6 8 3 3 4 2 2 5 1 1 2 1 1 1 3 3 9 12 12 18 13 13 19 1 1 18 8 15 15 15 17 17 20 10 11 16 16 22 16 16 23 20 21 23 23 23 27 27 28 22 22 22 31 31 32 10 10 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 8 8 8 10 10 10 11 11 11 14 14 14 15 16 16 16 16 16 16 18 19 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 8 14 14 4 6 6 5 8 8 2 7 7 3 9 15 9 15 15 18 34 34 19 34 34 18 19 19 16 17 20 21 20 21 21 14 14 22 24 24 23 25 25 30 26 27 28 29 28 29 29 31 32 33 32 33 33 11 35 35 105.9655 120.861 133.1642 130.7812 105.9833 123.2355 130.5676 106.7297 122.7019 110.97 117.7465 131.2814 110.3511 123.1955 91.6751 126.4471 156.9519 32.3546 116.2283 121.631 122.1406 115.8455 121.5271 122.6263 110.8975 119.4029 129.6883 100.9883 110.6459 103.5618 110.703 108.2006 109.0369 114.5741 115.8932 115.4221 111.5954 124.6602 123.7326 112.1755 125.7797 122.0421 115.734 115.9623 106.2083 110.8489 110.7094 110.5766 109.9129 108.5805 106.2805 109.8942 110.9247 110.3621 110.3009 109.0576 114.2203 122.9717 122.808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 14 14 6 6 6 14 14 14 6 6 8 8 4 4 6 6 3 3 4 4 2 2 2 5 5 5 1 3 9 12 34 12 12 18 18 13 34 13 13 19 19 1 19 1 18 8 8 8 15 15 17 17 21 21 15 15 17 17 20 20 16 24 16 25 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 21 21 22 22 22 23 23 6 6 6 6 8 8 8 8 8 8 14 14 14 14 3 3 3 3 6 6 6 6 8 8 8 8 8 8 15 15 15 18 18 34 34 34 34 19 19 34 34 34 34 18 18 19 19 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 23 23 30 30 30 26 26 2 7 2 7 3 9 15 3 9 15 18 19 18 19 5 8 5 8 1 7 1 7 1 9 15 1 9 15 16 16 16 14 14 11 35 11 35 14 14 10 35 10 35 10 10 11 11 17 20 21 22 24 22 24 22 24 23 25 23 25 23 25 30 30 26 26 31 32 33 27 28 -0.1451 -179.6836 178.8881 -0.6503 0.1871 179.3297 -172.8886 -178.6751 0.4675 8.2492 -0.3793 -179.2732 178.3464 -0.5476 0.3777 -179.959 -179.5972 0.0661 0.0485 179.5049 -179.9288 -0.4724 -0.1603 -179.2683 161.9129 179.5358 0.4277 -18.3911 -136.5465 60.2344 31.2305 -179.5931 0.4357 179.7783 -0.196 -0.2521 179.7737 -178.5215 1.0839 178.9915 -1.0342 -0.5919 179.3824 -178.5999 0.1479 177.7145 -0.9427 179.4167 63.6795 -59.5842 -84.9932 93.797 157.5476 -23.6623 35.6834 -145.5264 32.8601 -146.5526 154.8077 -24.6051 -83.7855 96.8017 170.5763 -8.2271 -179.1323 0.3057 -179.1875 -59.7694 60.9029 174.5009 -65.3431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0292234214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.7534 AuxInfo=1/0/N:2,3,10,11,1,34,14,6,8,18,19;26,30,16,21,20,25,24,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3HHBHCHN2N2C3C3OOO1O1CHHHCHHHBH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s11;s1;;s15;s16;s10s14;s11s14;s16;s16;s20;s21;s20;s21;s23;s26;s26;s26;s22;s30;s30;s30;s10s11;s34;/rC:-.3563,-2.0816,.0672;1.6782,-2.3901,-.9085;1.8742,-2.4001,.4254;2.4001,-2.5818,-1.7014;2.7958,-2.5771,.9769;.4005,-1.88,-1.1722;-.0908,-2.1699,-2.0079;.719,-1.8708,1.0441;.4915,-2.1874,1.9783;-3.7727,-.7109,-.7711;-3.0612,.1352,1.5732;-4.4695,-.8007,-1.6359;-3.2073,.6978,2.5219;-1.6918,-1.2024,.2103;.681,.3104,1.1515;1.0376,1.3282,.8868;1.3135,1.8494,1.8125;-2.6142,-1.308,-.9057;-1.9082,-.4776,1.4444;-.0638,2.089,.1993;2.2636,1.1331,.0396;-.5728,1.3911,-.8082;3.2318,.5323,.7581;-.4508,3.1856,.5206;2.4187,1.4562,-1.1079;4.385,.1583,.0389;5.0883,-.2563,.7723;4.1349,-.6077,-.7113;4.837,1.0209,-.474;-1.668,1.9581,-1.4962;-1.9656,1.2176,-2.2461;-2.5061,2.1334,-.8052;-1.3802,2.9101,-1.9693;-4.1695,.0966,.4909;-5.2464,.6604,.6137; 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4.986211 5.068153 2.157552 1.505070 2.130561 6.502200 4.253587 2.539510 0.000000 3.472841 4.875552 3.994857 5.876227 4.314333 4.584110 5.292590 2.970327 2.320280 5.609664 4.093062 6.638928 4.248506 3.658568 2.758640 2.364166 3.249975 4.938169 3.143581 1.343023 2.755153 0.000000 3.948777 4.927008 3.695938 5.896769 3.628841 5.005391 5.907365 2.908704 1.952599 6.783713 5.197873 7.842478 5.293706 4.549200 2.500528 2.374368 3.259738 5.954772 4.076906 3.176662 1.354184 2.906444 0.000000 4.978037 6.803219 6.075865 7.831477 6.500357 6.194351 6.675585 4.873196 4.210718 5.697556 3.581929 6.711688 3.213664 4.426538 2.875738 2.404051 2.569807 5.531346 3.352842 1.196232 3.607086 2.240311 4.359896 0.000000 5.925303 6.999235 5.726123 7.955991 5.506033 7.060374 7.935916 4.950577 3.937825 8.317913 6.256328 9.418019 5.975567 6.253930 3.227769 2.410232 2.598881 7.687737 5.416617 3.345372 1.198088 3.596608 2.234003 4.262985 0.000000 4.798030 5.195913 3.873301 6.009946 3.421104 5.613670 6.588404 3.571318 2.831783 7.973430 6.570368 8.993788 6.704204 5.685467 3.891327 3.688709 4.445907 7.031706 5.403401 4.457456 2.352932 4.008719 1.420603 5.638346 2.624814 0.000000 4.445985 4.516939 3.264176 5.244813 2.769675 5.065677 6.040881 3.228008 2.764891 7.797395 6.716689 8.756110 7.005328 5.518267 4.365941 4.393292 5.247857 6.760019 5.487278 5.080309 3.244059 4.481323 2.022475 6.276448 3.690507 1.096628 0.000000 5.217926 5.407695 4.043472 6.155938 3.411431 5.958903 6.963917 3.917046 3.216875 8.512063 7.133351 9.527400 7.262255 6.195809 4.501503 4.080260 4.813460 7.535634 5.950626 4.587238 2.697785 3.979093 2.083236 5.726317 2.693132 1.099827 1.805547 0.000000 5.720274 6.191958 4.900882 6.989245 4.438961 6.573663 7.523034 4.561470 3.789831 8.706454 7.135549 9.741367 7.146854 6.481140 4.249941 4.024585 4.567596 7.839017 6.061240 5.047760 2.622919 4.830850 2.080393 6.184473 2.560891 1.098351 1.797064 1.784886 0.000000 3.668214 4.896074 4.300123 5.789145 4.725798 4.536231 5.097436 3.470255 3.198987 5.435933 4.384329 6.348042 4.686761 3.800282 3.971676 3.673821 4.450073 4.796730 3.590586 2.339834 4.164542 1.419655 4.231117 2.644003 4.928229 5.219231 5.567333 5.055939 6.125034 0.000000 3.477420 4.210894 3.659287 5.002019 4.019040 4.085350 4.712562 3.152469 3.104059 5.761800 5.095502 6.605905 5.546158 4.015437 4.626191 4.378832 5.261842 4.926455 4.149440 3.233290 4.571943 2.022404 4.365470 3.710196 5.308201 5.127791 5.327716 4.860016 6.131392 1.096367 0.000000 3.404648 4.911717 4.565233 5.808547 5.199726 4.263554 4.631893 3.617513 3.510611 4.476835 3.628133 5.352545 4.050220 3.160634 4.021646 3.969417 4.709732 3.973908 3.015327 2.631308 4.739370 2.070710 4.763514 2.679120 5.633842 5.883572 6.137789 5.877627 6.776254 1.099883 1.803035 0.000000 4.765560 5.919417 5.294359 6.765761 5.610068 5.605895 6.135357 4.527637 4.173796 6.249430 5.061138 7.129476 5.193176 4.803001 4.594176 4.093110 4.670199 5.740709 4.447959 2.654504 4.603385 2.082531 4.916182 2.610214 5.167558 5.852664 6.333200 5.556407 6.691226 1.098779 1.801459 1.790607 0.000000 4.349702 6.421002 6.560188 7.279166 7.529629 5.118338 4.849803 5.392566 5.473599 1.556305 1.556453 2.335089 2.333825 2.767743 4.653394 5.441654 5.870968 2.514086 2.522193 5.029285 6.666334 5.355675 6.582263 4.882405 7.785705 7.904140 7.918792 8.470691 8.519976 5.349840 5.946881 4.402128 6.022245 0.000000 5.560628 7.615192 7.770804 8.449860 8.735638 6.297327 5.961601 6.592575 6.628141 2.437403 2.435682 2.796763 2.792216 3.978963 5.503087 6.254849 6.517869 3.608327 3.613633 5.855244 7.577154 6.337700 7.616280 5.520217 8.647686 8.969093 9.033702 9.546001 9.525699 6.294779 6.970751 5.319174 6.843661 1.211229 0.000000 C10H15B2N4O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.7534 AuxInfo=1/0/N:2,3,10,11,1,34,14,6,8,18,19;26,30,16,21,20,25,24,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3HHBHCHN2N2C3C3OOO1O1CHHHCHHHBH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s11;s1;;s15;s16;s10s14;s11s14;s16;s16;s20;s21;s20;s21;s23;s26;s26;s26;s22;s30;s30;s30;s10s11;s34;/rC:1.3732,-1.39,-.0764;1.3197,-3.5552,.4741;.0324,-3.1161,.3563;1.7144,-4.5342,.7258;-.9077,-3.6413,.4918;2.1149,-2.4714,.2015;3.1318,-2.3677,.1866;.0978,-1.7849,.0157;-.6984,-1.1547,-.1381;4.1522,1.0082,-.5625;1.8833,2.2641,-.8899;5.2554,.9329,-.5216;1.2538,3.1536,-1.0797;2.0565,.0032,-.4009;-1.1077,1.4429,-1.2776;-1.9506,1.6414,-.5947;-2.429,2.5955,-.8391;3.4861,-.1007,-.3372;1.2365,1.1384,-.6773;-1.2865,1.7785,.7581;-2.9752,.5423,-.6804;-1.1065,.5834,1.3438;-2.412,-.6628,-.9345;-.9403,2.8153,1.244;-4.1591,.677,-.5559;-3.3104,-1.757,-1.0511;-2.7044,-2.6199,-1.3521;-3.8141,-1.9536,-.0934;-4.0746,-1.5525,-1.813;-.3073,.5861,2.5171;-.2511,-.456,2.853;.6976,.9681,2.2846;-.7583,1.2145,3.2976;3.437,2.3559,-.8695;4.0361,3.3882,-1.0756; 0.4305009 0.2824467 0.2051793 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= 374 374 374 374 374 MxSgAt= 35 MxSgA2= 35. 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= 373 373 373 373 373 MxSgAt= 35 MxSgA2= 35. 1 0.7686 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H N H N H C C H H B H C H N N C C O O O O C H H H C H H H B H 13 13 13 1 1 14 1 14 1 13 13 1 1 11 1 13 1 14 14 13 13 17 17 17 17 13 1 1 1 13 1 1 1 11 1 -0.03242 0.00213 0.00112 -0.00024 -0.00044 0.08966 0.00014 0.04265 0.00068 0.01437 0.01447 -0.00253 -0.00252 0.05132 -0.00004 0.00002 -0.00000 -0.02053 -0.01969 -0.00014 -0.00006 0.01150 -0.00012 0.00030 -0.00009 0.00023 -0.00000 0.00001 0.00001 0.00489 -0.00003 0.00033 0.00049 0.02321 -0.00316 -36.44267 2.39072 1.25592 -1.05252 -1.95106 28.96798 0.61540 13.78013 3.02290 16.14941 16.26684 -11.31358 -11.26945 73.61215 -0.19320 0.02425 -0.02078 -6.63190 -6.36298 -0.15646 -0.06920 -6.97143 0.07554 -0.18480 0.05204 0.25397 -0.01144 0.04747 0.04603 5.49428 -0.11703 1.46537 2.21107 33.29312 -14.12466 -13.00365 0.85307 0.44814 -0.37556 -0.69619 10.33650 0.21959 4.91709 1.07865 5.76251 5.80441 -4.03697 -4.02122 26.26664 -0.06894 0.00865 -0.00742 -2.36643 -2.27047 -0.05583 -0.02469 -2.48758 0.02696 -0.06594 0.01857 0.09062 -0.00408 0.01694 0.01642 1.96050 -0.04176 0.52288 0.78897 11.87981 -5.04003 -12.15597 0.79746 0.41893 -0.35108 -0.65080 9.66268 0.20528 4.59656 1.00833 5.38686 5.42603 -3.77380 -3.75908 24.55437 -0.06445 0.00809 -0.00693 -2.21216 -2.12246 -0.05219 -0.02308 -2.32542 0.02520 -0.06164 0.01736 0.08472 -0.00381 0.01583 0.01535 1.83269 -0.03904 0.48879 0.73753 11.10539 -4.71148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 -0.027743 -0.010820 -0.015425 0.000876 0.002453 -0.119154 -0.004291 -0.087529 -0.006838 -0.061959 -0.064054 -0.004874 -0.011611 0.021096 0.000197 0.000065 0.000237 -0.004172 -0.010252 -0.000288 0.000877 -0.002880 0.001164 -0.002300 0.000770 0.000962 0.000885 0.001461 0.000629 0.002024 -0.000840 -0.000322 -0.000842 -0.036866 0.010065 0.054410 0.020646 0.031710 -0.001235 -0.001095 0.237761 -0.003799 0.189591 -0.005008 0.109341 0.104172 -0.004660 -0.000495 0.020507 0.002823 0.001944 0.000493 0.026323 0.023970 0.001823 0.000486 0.011607 -0.000281 0.000062 -0.000070 -0.000268 -0.000410 -0.000645 -0.000184 -0.002333 -0.000830 0.002004 0.001399 0.060808 0.000179 -0.026666 -0.009827 -0.016285 0.000360 -0.001358 -0.118607 0.008090 -0.102062 0.011846 -0.047382 -0.040118 0.009533 0.012107 -0.041603 -0.003020 -0.002010 -0.000730 -0.022151 -0.013718 -0.001535 -0.001362 -0.008727 -0.000883 0.002238 -0.000700 -0.000694 -0.000475 -0.000816 -0.000445 0.000308 0.001670 -0.001682 -0.000556 -0.023941 -0.010243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 -0.004298 0.015737 0.001923 0.001984 0.001909 -0.015676 -0.001695 -0.060194 -0.000211 -0.075021 -0.073346 -0.005122 -0.003001 -0.097317 -0.001628 -0.001689 -0.001058 0.041385 0.043739 -0.001740 -0.001582 -0.015429 -0.001090 -0.001381 -0.001085 -0.000723 -0.000328 -0.000667 -0.000487 -0.001581 -0.000371 -0.002406 -0.000714 -0.060851 0.008269 0.000628 -0.000183 0.001582 -0.002777 0.002848 -0.002349 0.008051 0.004515 -0.002316 -0.026405 -0.033938 0.010724 -0.000886 -0.067403 0.002251 0.000723 0.000708 0.031190 0.032548 0.000359 0.000012 -0.009078 0.000363 -0.000918 -0.000503 0.000056 0.000186 -0.000367 -0.000112 -0.006308 -0.001485 -0.003455 -0.000715 -0.033139 -0.003876 0.004839 0.002629 -0.001069 -0.000556 0.000617 0.000469 -0.006133 -0.011956 0.004231 0.084012 0.086834 -0.000830 -0.007632 0.070480 -0.001819 -0.000484 -0.000859 -0.043945 -0.024229 -0.000097 0.000031 0.012955 -0.000361 0.001408 0.000666 -0.000166 -0.000054 0.000076 0.000055 0.002934 0.002415 0.003268 0.001700 0.070211 0.002388 0.8639 0.0739 -0.4983 0.5011 -0.0251 0.865 -0.0514 0.9969 0.0587 -0.0285 -0.0264 0.0549 -3.821 -3.548 7.369 -1.363 -1.266 2.63 -1.275 -1.184 2.458 1 C 13 0.9098 -0.3857 0.1534 -0.166 7.0E-4 0.9861 0.3804 0.9226 0.0634 -0.0175 -0.0098 0.0273 -2.351 -1.314 3.666 -0.839 -0.469 1.308 -0.784 -0.438 1.223 2 C 13 -0.6153 0.0411 0.7872 0.7872 -0.0186 0.6164 0.04 0.999 -0.0209 -0.0176 -0.0142 0.0318 -2.359 -1.91 4.269 -0.842 -0.681 1.523 -0.787 -0.637 1.424 3 C 13 0.6485 -0.6178 0.4447 0.2195 0.7112 0.6678 0.7288 0.3355 -0.5968 -0.0029 -0.0011 0.0041 -1.557 -0.611 2.168 -0.556 -0.218 0.773 -0.519 -0.204 0.723 4 H 1 -0.5187 0.2596 0.8146 -0.1531 0.9092 -0.3873 0.8411 0.3256 0.4319 -0.003 -0.0017 0.0047 -1.587 -0.896 2.484 -0.566 -0.32 0.886 -0.53 -0.299 0.828 5 H 1 0.7918 0.0337 0.6098 -0.6092 -0.028 0.7925 -0.0438 0.999 0.0016 -0.1216 -0.1168 0.2384 -4.691 -4.505 9.196 -1.674 -1.608 3.282 -1.565 -1.503 3.068 6 N 14 0.7824 -0.3619 -0.5068 0.4759 0.8724 0.1117 0.4017 -0.3286 0.8548 -0.0087 -0.0055 0.0142 -4.653 -2.939 7.592 -1.66 -1.049 2.709 -1.552 -0.98 2.532 7 H 1 -0.4771 -0.0622 0.8767 0.855 0.1982 0.4793 -0.2036 0.9782 -0.0414 -0.1037 -0.099 0.2026 -3.998 -3.816 7.815 -1.427 -1.362 2.789 -1.334 -1.273 2.607 8 N 14 0.9577 -0.2334 0.1684 0.264 0.9455 -0.1908 -0.1146 0.2271 0.9671 -0.0072 -0.0059 0.0131 -3.838 -3.159 6.997 -1.37 -1.127 2.497 -1.28 -1.054 2.334 9 H 1 0.7968 0.4598 -0.392 0.5123 -0.1701 0.8418 -0.3204 0.8715 0.3711 -0.0923 -0.0804 0.1727 -12.381 -10.793 23.174 -4.418 -3.851 8.269 -4.13 -3.6 7.73 10 C 13 0.9456 0.3086 0.1027 0.0359 -0.4129 0.9101 -0.3233 0.8569 0.4015 -0.0917 -0.0809 0.1725 -12.302 -10.849 23.152 -4.39 -3.871 8.261 -4.104 -3.619 7.723 11 C 13 0.8029 0.4686 -0.3684 -0.345 0.8694 0.3538 0.4861 -0.1569 0.8597 -0.0128 -0.003 0.0157 -6.821 -1.582 8.403 -2.434 -0.564 2.998 -2.275 -0.528 2.803 12 H 1 0.9413 0.3117 0.1294 -0.337 0.848 0.4091 0.0178 -0.4287 0.9033 -0.0127 -0.003 0.0157 -6.791 -1.592 8.383 -2.423 -0.568 2.991 -2.265 -0.531 2.796 13 H 1 0.1723 -0.4228 0.8897 0.7513 0.6406 0.1589 -0.6371 0.641 0.428 -0.0881 -0.0761 0.1643 -15.092 -13.036 28.129 -5.385 -4.652 10.037 -5.034 -4.348 9.383 14 B 11 -0.4025 0.139 0.9048 0.7803 0.5689 0.2597 -0.4786 0.8106 -0.3375 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-0.041 0.102 21 C 13 0.3888 -0.2067 0.8978 0.7747 0.6008 -0.1971 -0.4987 0.7722 0.3937 -0.0156 -0.0125 0.0282 1.132 0.907 -2.039 0.404 0.324 -0.728 0.378 0.303 -0.68 22 O 17 0.1473 0.5712 0.8075 0.4845 0.6701 -0.5623 0.8623 -0.474 0.178 -0.0011 -8.0E-4 0.0018 0.078 0.055 -0.133 0.028 0.02 -0.047 0.026 0.018 -0.044 23 O 17 0.9171 0.3948 0.0552 -0.3066 0.787 -0.5354 -0.2548 0.4741 0.8428 -0.0029 -4.0E-4 0.0033 0.213 0.026 -0.239 0.076 0.009 -0.085 0.071 0.009 -0.08 24 O 17 -0.1557 -0.6283 0.7622 0.6231 0.5363 0.5693 0.7665 -0.5636 -0.308 -0.0011 -6.0E-4 0.0018 0.083 0.045 -0.128 0.03 0.016 -0.046 0.028 0.015 -0.043 25 O 17 0.1942 0.5331 0.8235 0.38 0.733 -0.5642 0.9044 -0.4224 0.0602 -8.0E-4 -5.0E-4 0.0013 -0.106 -0.069 0.175 -0.038 -0.025 0.062 -0.035 -0.023 0.058 26 C 13 0.0 0.4932 0.8699 0.2658 0.8387 -0.4754 0.964 -0.2312 0.1311 -5.0E-4 -5.0E-4 0.001 -0.27 -0.258 0.527 -0.096 -0.092 0.188 -0.09 -0.086 0.176 27 H 1 0.2618 0.4526 0.8524 0.1673 0.8486 -0.502 0.9505 -0.274 -0.1464 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0.7597 0.7597 0.7597 0.7597 0.7597 0.7597 0.7597 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 open 1 1 1 -958.731663269393 -958.731664693674 -0.000001424281 -958.731664814465 -0.000000120791 -958.731664820358 -0.000000005893 -958.731664823581 -0.000000003222 -958.731664823897 -0.000000000317 -958.731664824002 -0.000000000105 -958.731664824020 -0.000000000018 -958.731664824058 -0.000000000039 -958.731664824084 -0.000000000025 -958.731664824072 0.000000000012 -958.731664824091 -0.000000000019 -958.731664824 12 0.7598 9.496775155193e+02 -5.360794606339e+03 1.889489066465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572573424 LenY= 1572432358 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -958.7316648 0.759798 0. 0.750068 5.469E-9 1.839E-6 -8.7744066,1.5484015,7.2260051,-7.9196762,1.0258491,4.939315 C01 [X(C10H15B2N4O4)] 2.718087 -2.369328 -1.6370921 -0.000000093 0.000003620 0.000001480 0.000001362 -0.000000428 -0.000000517 0.000000167 0.000000546 -0.000001001 0.000000064 0.000000579 -0.000000940 0.000000222 0.000000195 0.000000047 -0.000000164 0.000002051 0.000001949 0.000001343 -0.000000545 -0.000000953 -0.000002547 -0.000003578 -0.000002497 0.000000840 0.000000337 0.000000521 0.000001556 -0.000003020 0.000002572 -0.000000052 0.000003289 -0.000005903 -0.000000149 0.000000391 -0.000001337 0.000000546 -0.000002039 0.000002659 0.000001118 -0.000001869 -0.000000486 -0.000001532 -0.000001419 -0.000001013 0.000001588 -0.000002493 0.000002512 -0.000000298 -0.000000015 0.000000091 -0.000001480 0.000001261 -0.000001000 -0.000001715 -0.000001607 0.000002527 -0.000000434 -0.000000210 -0.000002218 0.000001949 0.000010160 0.000001231 -0.000000431 0.000000575 0.000001432 0.000001041 -0.000005635 -0.000001382 -0.000000548 0.000001306 0.000001496 -0.000002037 -0.000002994 0.000000009 -0.000000652 0.000001098 0.000000246 0.000000329 -0.000000009 0.000000311 -0.000000043 0.000000028 0.000000327 -0.000000009 -0.000000169 0.000000314 0.000000386 0.000000515 -0.000001382 0.000000241 0.000000580 0.000000104 0.000000242 -0.000000041 0.000000496 -0.000000443 0.000000235 0.000000752 -0.000000399 0.000000492 -0.000001009 0.000000030 -0.000001186 0.000000559 261.7534 AuxInfo=1/0/N:2,3,10,11,1,34,14,6,8,18,19;26,30,16,21,20,25,24,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3HHBHCHN2N2C3C3OOO1O1CHHHCHHHBH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s11;s1;;s15;s16;s10s14;s11s14;s16;s16;s20;s21;s20;s21;s23;s26;s26;s26;s22;s30;s30;s30;s10s11;s34;/rC:-.4291,-1.7366,-.5535;.7168,-3.2088,-1.7837;1.5889,-2.2556,-1.3425;.8785,-4.0854,-2.4026;2.6554,-2.1428,-1.5099;-.5105,-2.8596,-1.2807;-1.4288,-3.2982,-1.3778;.8569,-1.3676,-.5888;1.2134,-.5261,-.1204;-4.0187,-1.4375,.3044;-2.7267,.5772,1.355;-4.92,-2.0401,.083;-2.6454,1.5248,1.9198;-1.72,-1.1069,.1175;.2688,1.3074,1.8695;.8429,2.1352,1.4207;.7651,3.0373,2.0364;-2.8853,-1.8887,-.1814;-1.6002,.0985,.8726;.1291,2.3934,.1117;2.2939,1.7611,1.2792;.5672,1.5761,-.8598;2.4593,.4401,1.0315;-.7352,3.2058,-.0432;3.2233,2.5106,1.3779;3.8022,-.005,.9023;3.755,-1.0965,.8068;4.2787,.4403,.0167;4.3889,.2678,1.7898;-.181,1.596,-2.0661;.2967,.8714,-2.7361;-1.2221,1.3033,-1.8656;-.1705,2.5975,-2.5179;-4.0973,-.1296,1.1442;-5.1348,.3023,1.596; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 99 C1[X(C10H15B2N4O4)] 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 0 0 0 0 0 261.7534 AuxInfo=1/0/N:2,3,10,11,1,34,14,6,8,18,19;26,30,16,21,20,25,24,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3HHBHCHN2N2C3C3OOO1O1CHHHCHHHBH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s11;s1;;s15;s16;s10s14;s11s14;s16;s16;s20;s21;s20;s21;s23;s26;s26;s26;s22;s30;s30;s30;s10s11;s34;/rC:-.4291,-1.7366,-.5535;.7168,-3.2088,-1.7837;1.5889,-2.2556,-1.3425;.8785,-4.0854,-2.4026;2.6554,-2.1428,-1.5099;-.5105,-2.8596,-1.2807;-1.4288,-3.2982,-1.3778;.8569,-1.3676,-.5888;1.2134,-.5261,-.1204;-4.0187,-1.4375,.3044;-2.7267,.5772,1.355;-4.92,-2.0401,.083;-2.6454,1.5248,1.9198;-1.72,-1.1069,.1175;.2688,1.3074,1.8695;.8429,2.1352,1.4207;.7651,3.0373,2.0364;-2.8853,-1.8887,-.1814;-1.6002,.0985,.8726;.1291,2.3934,.1117;2.2939,1.7611,1.2792;.5672,1.5761,-.8598;2.4593,.4401,1.0315;-.7352,3.2058,-.0432;3.2233,2.5106,1.3779;3.8022,-.005,.9023;3.755,-1.0965,.8068;4.2787,.4403,.0167;4.3889,.2678,1.7898;-.181,1.596,-2.0661;.2967,.8714,-2.7361;-1.2221,1.3033,-1.8656;-.1705,2.5975,-2.5179;-4.0973,-.1296,1.1442;-5.1348,.3023,1.596; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 1 1 14 1 14 1 12 12 1 1 11 1 12 1 14 14 12 12 16 16 16 16 12 1 1 1 12 1 1 1 11 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 0 0 0 1 1 2 1 2 1 0 0 1 1 3 1 0 1 2 2 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "15_adduct_2COOMe_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 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 6 8 8 10 10 10 11 11 11 14 14 15 16 16 16 20 20 21 21 22 23 26 26 26 30 30 30 34 6 8 14 3 4 6 5 8 7 9 15 12 18 34 13 19 34 18 19 16 17 20 21 22 24 23 25 30 26 27 28 29 31 32 33 35 1.3404 1.3384 1.5853 1.3652 1.0852 1.3716 1.0854 1.3757 1.0223 1.0269 3.6803 1.1065 1.3131 1.5563 1.1062 1.3156 1.5565 1.4348 1.4274 1.1028 1.095 1.5132 1.5051 1.343 1.1962 1.3542 1.1981 1.4197 1.4206 1.0966 1.0998 1.0984 1.0964 1.0999 1.0988 1.2112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 6 6 8 3 3 4 2 2 5 1 1 2 1 1 1 3 3 9 12 12 18 13 13 19 1 1 18 8 15 15 15 17 17 20 10 11 16 16 22 16 16 23 20 21 23 23 23 27 27 28 22 22 22 31 31 32 10 10 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 8 8 8 10 10 10 11 11 11 14 14 14 15 16 16 16 16 16 16 18 19 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 8 14 14 4 6 6 5 8 8 2 7 7 3 9 15 9 15 15 18 34 34 19 34 34 18 19 19 16 17 20 21 20 21 21 14 14 22 24 24 23 25 25 30 26 27 28 29 28 29 29 31 32 33 32 33 33 11 35 35 105.9655 120.861 133.1642 130.7812 105.9833 123.2355 130.5676 106.7297 122.7019 110.97 117.7465 131.2814 110.3511 123.1955 91.6751 126.4471 156.9519 32.3546 116.2283 121.631 122.1406 115.8455 121.5271 122.6263 110.8975 119.4029 129.6883 100.9883 110.6459 103.5618 110.703 108.2006 109.0369 114.5741 115.8932 115.4221 111.5954 124.6602 123.7326 112.1755 125.7797 122.0421 115.734 115.9623 106.2083 110.8489 110.7094 110.5766 109.9129 108.5805 106.2805 109.8942 110.9247 110.3621 110.3009 109.0576 114.2203 122.9717 122.808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 14 14 6 6 6 14 14 14 6 6 8 8 4 4 6 6 3 3 4 4 2 2 2 5 5 5 1 3 9 12 34 12 12 18 18 13 34 13 13 19 19 1 19 1 18 8 8 8 15 15 17 17 21 21 15 15 17 17 20 20 16 24 16 25 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 21 21 22 22 22 23 23 23 6 6 6 6 8 8 8 8 8 8 14 14 14 14 3 3 3 3 6 6 6 6 8 8 8 8 8 8 15 15 15 18 18 34 34 34 34 19 19 34 34 34 34 18 18 19 19 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 23 23 30 30 30 26 26 26 2 7 2 7 3 9 15 3 9 15 18 19 18 19 5 8 5 8 1 7 1 7 1 9 15 1 9 15 16 16 16 14 14 11 35 11 35 14 14 10 35 10 35 10 10 11 11 17 20 21 22 24 22 24 22 24 23 25 23 25 23 25 30 30 26 26 31 32 33 27 28 29 -0.1451 -179.6836 178.8881 -0.6503 0.1871 179.3297 -172.8886 -178.6751 0.4675 8.2492 -0.3793 -179.2732 178.3464 -0.5476 0.3777 -179.959 -179.5972 0.0661 0.0485 179.5049 -179.9288 -0.4724 -0.1603 -179.2683 161.9129 179.5358 0.4277 -18.3911 -136.5465 60.2344 31.2305 -179.5931 0.4357 179.7783 -0.196 -0.2521 179.7737 -178.5215 1.0839 178.9915 -1.0342 -0.5919 179.3824 -178.5999 0.1479 177.7145 -0.9427 179.4167 63.6795 -59.5842 -84.9932 93.797 157.5476 -23.6623 35.6834 -145.5264 32.8601 -146.5526 154.8077 -24.6051 -83.7855 96.8017 170.5763 -8.2271 -179.1323 0.3057 -179.1875 -59.7694 60.9029 174.5009 -65.3431 55.2205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00189 0.00280 0.00297 0.00377 0.00600 0.00635 0.00780 0.00902 0.01154 0.01166 0.01371 0.01440 0.01463 0.01600 0.02020 0.02180 0.02507 0.02672 0.02752 0.02899 0.03107 0.03845 0.03977 0.04261 0.04477 0.04720 0.05359 0.05587 0.06353 0.07824 0.08051 0.08243 0.08262 0.08353 0.08361 0.08578 0.09578 0.10346 0.10596 0.11713 0.13150 0.13254 0.13330 0.15751 0.16407 0.17459 0.17689 0.18246 0.18906 0.18970 0.19101 0.19119 0.19965 0.20604 0.21436 0.22240 0.22885 0.23254 0.23792 0.24580 0.25037 0.26238 0.26849 0.27597 0.28416 0.29956 0.31294 0.32220 0.32864 0.33328 0.34536 0.34607 0.34832 0.34979 0.35366 0.35383 0.35855 0.37108 0.38247 0.38403 0.38558 0.38912 0.39064 0.39946 0.40744 0.42678 0.44878 0.45416 0.46860 0.47396 0.48428 0.50106 0.51445 0.57654 0.63103 0.65350 0.96217 0.97272 Angle between quadratic step and forces= 76.03 degrees. 1 2 0.00014459 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.53294 2.52916 2.99583 2.57980 2.05076 2.59202 2.05107 2.59963 1.93187 1.94055 6.95469 2.09096 2.48137 2.94099 2.09037 2.48616 2.94127 2.71131 2.69739 2.08403 2.06920 2.85946 2.84417 2.53795 2.26055 2.55904 2.26406 2.68276 2.68455 2.07233 2.07837 2.07558 2.07183 2.07848 2.07639 2.28889 1.84945 2.10942 2.32415 2.28256 1.84976 2.15087 2.27883 1.86278 2.14155 1.93679 2.05506 2.29129 1.92599 2.15017 1.60003 2.20692 2.73933 0.56469 2.02857 2.12286 2.13176 2.02188 2.12105 2.14023 1.93553 2.08397 2.26349 1.76258 1.93113 1.80749 1.93213 1.88846 1.90305 1.99970 2.02272 2.01450 1.94771 2.17573 2.15954 1.95783 2.19527 2.13004 2.01994 2.02392 1.85368 1.93468 1.93224 1.92993 1.91834 1.89509 1.85494 1.91802 1.93600 1.92618 1.92511 1.90341 1.99352 2.14626 2.14340 -0.00253 -3.13607 3.12219 -0.01135 0.00327 3.12989 -3.01748 -3.11847 0.00816 0.14398 -0.00662 -3.12891 3.11273 -0.00956 0.00659 -3.14088 -3.13456 0.00115 0.00085 3.13295 -3.14035 -0.00825 -0.00280 -3.12882 2.82591 3.13349 0.00747 -0.32098 -2.38319 1.05129 0.54507 -3.13449 0.00760 3.13772 -0.00342 -0.00440 3.13764 -3.11579 0.01892 3.12399 -0.01805 -0.01033 3.13081 -3.11716 0.00258 3.10170 -0.01645 3.13141 1.11142 -1.03994 -1.48341 1.63707 2.74972 -0.41298 0.62279 -2.53992 0.57352 -2.55783 2.70190 -0.42944 -1.46233 1.68951 2.97712 -0.14359 -3.12645 0.00534 -3.12741 -1.04317 1.06296 3.04562 -1.14045 0.96378 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00014 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00004 0.00008 -0.00000 0.00004 0.00008 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00022 0.00001 -0.00003 -0.00021 -0.00009 0.00012 -0.00014 -0.00002 0.00003 0.00002 0.00006 -0.00003 0.00001 -0.00007 0.00004 0.00011 0.00007 -0.00000 -0.00005 0.00001 0.00001 -0.00005 -0.00005 0.00001 0.00003 0.00004 0.00012 0.00011 0.00012 0.00011 0.00013 0.00012 -0.00008 -0.00007 -0.00005 -0.00005 -0.00006 -0.00006 -0.00001 -0.00000 0.00003 0.00002 -0.00025 -0.00025 -0.00026 -0.00006 -0.00006 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00014 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00004 0.00008 -0.00000 0.00004 0.00008 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00022 0.00001 -0.00003 -0.00021 -0.00009 0.00012 -0.00014 -0.00002 0.00003 0.00002 0.00006 -0.00003 0.00001 -0.00007 0.00004 0.00011 0.00007 -0.00000 -0.00005 0.00001 0.00001 -0.00005 -0.00005 0.00001 0.00003 0.00004 0.00012 0.00011 0.00012 0.00011 0.00013 0.00012 -0.00008 -0.00007 -0.00005 -0.00005 -0.00006 -0.00006 -0.00001 -0.00000 0.00003 0.00002 -0.00025 -0.00025 -0.00026 -0.00006 -0.00006 -0.00006 2.53294 2.52916 2.99583 2.57980 2.05076 2.59202 2.05107 2.59963 1.93187 1.94055 6.95424 2.09096 2.48137 2.94099 2.09037 2.48616 2.94127 2.71131 2.69739 2.08404 2.06920 2.85947 2.84417 2.53795 2.26055 2.55906 2.26405 2.68276 2.68455 2.07233 2.07837 2.07558 2.07183 2.07848 2.07639 2.28889 1.84944 2.10940 2.32418 2.28257 1.84976 2.15086 2.27884 1.86278 2.14155 1.93680 2.05507 2.29128 1.92600 2.15018 1.60000 2.20690 2.73933 0.56475 2.02857 2.12286 2.13176 2.02188 2.12105 2.14023 1.93553 2.08398 2.26348 1.76272 1.93114 1.80747 1.93215 1.88845 1.90306 1.99969 2.02272 2.01450 1.94770 2.17573 2.15955 1.95782 2.19528 2.13003 2.01995 2.02392 1.85369 1.93468 1.93224 1.92992 1.91834 1.89509 1.85495 1.91801 1.93600 1.92618 1.92512 1.90341 1.99352 2.14626 2.14341 -0.00253 -3.13606 3.12219 -0.01134 0.00327 3.12993 -3.01739 -3.11847 0.00820 0.14406 -0.00665 -3.12894 3.11271 -0.00958 0.00657 -3.14089 -3.13457 0.00115 0.00085 3.13294 -3.14034 -0.00824 -0.00280 -3.12886 2.82569 3.13350 0.00743 -0.32120 -2.38327 1.05141 0.54494 -3.13451 0.00763 3.13774 -0.00336 -0.00443 3.13765 -3.11586 0.01896 3.12410 -0.01798 -0.01033 3.13076 -3.11714 0.00260 3.10166 -0.01650 3.13143 1.11145 -1.03990 -1.48329 1.63718 2.74985 -0.41287 0.62292 -2.53980 0.57344 -2.55790 2.70186 -0.42949 -1.46239 1.68945 2.97710 -0.14359 -3.12642 0.00536 -3.12766 -1.04342 1.06270 3.04556 -1.14051 0.96372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000739 0.000145 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.557286e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 6 8 8 10 10 10 11 11 11 14 14 15 16 16 16 20 20 21 21 22 23 26 26 26 30 30 30 34 6 8 14 3 4 6 5 8 7 9 15 12 18 34 13 19 34 18 19 16 17 20 21 22 24 23 25 30 26 27 28 29 31 32 33 35 1.3404 1.3384 1.5853 1.3652 1.0852 1.3716 1.0854 1.3757 1.0223 1.0269 3.6803 1.1065 1.3131 1.5563 1.1062 1.3156 1.5565 1.4348 1.4274 1.1028 1.095 1.5132 1.5051 1.343 1.1962 1.3542 1.1981 1.4197 1.4206 1.0966 1.0998 1.0984 1.0964 1.0999 1.0988 1.2112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 6 6 8 3 3 4 2 2 5 1 1 2 1 1 1 3 3 9 12 12 18 13 13 19 1 1 18 8 15 15 15 17 17 20 10 11 16 16 22 16 16 23 20 21 23 23 23 27 27 28 22 22 22 31 31 32 10 10 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 8 8 8 10 10 10 11 11 11 14 14 14 15 16 16 16 16 16 16 18 19 20 20 20 21 21 21 22 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 8 14 14 4 6 6 5 8 8 2 7 7 3 9 15 9 15 15 18 34 34 19 34 34 18 19 19 16 17 20 21 20 21 21 14 14 22 24 24 23 25 25 30 26 27 28 29 28 29 29 31 32 33 32 33 33 11 35 35 105.9655 120.861 133.1642 130.7812 105.9833 123.2355 130.5676 106.7297 122.7019 110.97 117.7465 131.2814 110.3511 123.1955 91.6751 126.4471 156.9519 32.3546 116.2283 121.631 122.1406 115.8455 121.5271 122.6263 110.8975 119.4029 129.6883 100.9883 110.6459 103.5618 110.703 108.2006 109.0369 114.5741 115.8932 115.4221 111.5954 124.6602 123.7326 112.1755 125.7797 122.0421 115.734 115.9623 106.2083 110.8489 110.7094 110.5766 109.9129 108.5805 106.2805 109.8942 110.9247 110.3621 110.3009 109.0576 114.2203 122.9717 122.808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 14 14 6 6 6 14 14 14 6 6 8 8 4 4 6 6 3 3 4 4 2 2 2 5 5 5 1 3 9 12 34 12 12 18 18 13 34 13 13 19 19 1 19 1 18 8 8 8 15 15 17 17 21 21 15 15 17 17 20 20 16 24 16 25 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 21 21 22 22 22 23 23 6 6 6 6 8 8 8 8 8 8 14 14 14 14 3 3 3 3 6 6 6 6 8 8 8 8 8 8 15 15 15 18 18 34 34 34 34 19 19 34 34 34 34 18 18 19 19 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 23 23 30 30 30 26 26 2 7 2 7 3 9 15 3 9 15 18 19 18 19 5 8 5 8 1 7 1 7 1 9 15 1 9 15 16 16 16 14 14 11 35 11 35 14 14 10 35 10 35 10 10 11 11 17 20 21 22 24 22 24 22 24 23 25 23 25 23 25 30 30 26 26 31 32 33 27 28 -0.1451 -179.6836 178.8881 -0.6503 0.1871 179.3297 -172.8886 -178.6751 0.4675 8.2492 -0.3793 -179.2732 178.3464 -0.5476 0.3777 -179.959 -179.5972 0.0661 0.0485 179.5049 -179.9288 -0.4724 -0.1603 -179.2683 161.9129 179.5358 0.4277 -18.3911 -136.5465 60.2344 31.2305 -179.5931 0.4357 179.7783 -0.196 -0.2521 179.7737 -178.5215 1.0839 178.9915 -1.0342 -0.5919 179.3824 -178.5999 0.1479 177.7145 -0.9427 179.4167 63.6795 -59.5842 -84.9932 93.797 157.5476 -23.6623 35.6834 -145.5264 32.8601 -146.5526 154.8077 -24.6051 -83.7855 96.8017 170.5763 -8.2271 -179.1323 0.3057 -179.1875 -59.7694 60.9029 174.5009 -65.3431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 375 A 355 A 355 605 375 73 72 1562.9227885096 35 35 35 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 -0.0264289783 0.000000 2.234706 0.000000 2.228068 1.365170 0.000000 3.262829 1.085216 2.230861 0.000000 3.254795 2.229129 1.085382 2.779882 0.000000 1.340373 1.371637 2.185476 2.165814 3.254100 0.000000 2.029182 2.185576 3.192980 2.644584 4.246535 1.022300 0.000000 1.338372 2.199395 1.375663 3.267559 2.164226 2.138856 3.094259 0.000000 2.085828 3.195236 2.150683 4.241335 2.573609 3.124629 4.030748 1.026896 0.000000 3.702778 5.470154 5.901414 6.190435 6.952131 4.103882 3.605410 4.957242 5.327896 0.000000 3.778159 6.003522 5.824531 6.989726 6.676245 4.865105 4.916368 4.516901 4.349560 2.613833 0.000000 4.545895 6.051788 6.666642 6.632047 7.741682 4.687691 3.988078 5.854568 6.320775 1.106491 3.643939 0.000000 4.654616 6.886705 6.546976 7.910438 7.301503 5.832949 5.967831 5.188907 4.822781 3.642943 1.106175 4.610396 0.000000 1.585324 3.737758 3.794764 4.687750 4.781807 2.547517 2.668814 2.684667 2.999852 2.329845 2.319619 3.333424 3.321157 0.000000 3.952664 5.825970 4.975353 6.906849 5.386993 5.281540 5.885419 3.680264 2.865973 5.326083 3.125862 6.428108 2.922720 3.585188 0.000000 4.528378 6.232335 5.241264 7.301708 5.493174 5.837575 6.520293 4.038292 3.097596 6.135645 3.895370 7.241084 3.576297 4.333365 1.102821 0.000000 5.560914 7.321816 6.333292 8.393505 6.556175 6.885042 7.523875 5.128673 4.189413 6.775615 4.325408 7.868639 3.732632 5.199252 1.807409 1.094973 0.000000 2.488866 4.157532 4.636935 4.891329 5.703354 2.791126 2.353515 3.800218 4.319732 1.313087 2.909705 2.057365 4.015580 1.434763 4.936595 5.714770 6.519981 0.000000 2.602429 4.833466 4.540768 5.863092 5.367432 3.817624 4.078128 3.212829 3.048382 2.920910 1.315618 4.027176 2.055077 1.427399 2.438906 3.227564 3.947834 2.590701 0.000000 4.220265 5.943217 5.085142 6.989846 5.439556 5.471863 6.086012 3.894260 3.123008 5.649530 3.605524 6.719325 3.423645 3.958648 2.070868 1.513162 2.126888 5.244899 2.972469 0.000000 4.796575 6.047139 4.848102 7.052705 4.811495 5.980680 6.820166 3.917006 2.890979 7.143546 5.158820 8.241319 4.986211 5.068153 2.157552 1.505070 2.130561 6.502200 4.253587 2.539510 0.000000 3.472841 4.875552 3.994857 5.876227 4.314333 4.584110 5.292590 2.970327 2.320280 5.609664 4.093062 6.638928 4.248506 3.658568 2.758640 2.364166 3.249975 4.938169 3.143581 1.343023 2.755153 0.000000 3.948777 4.927008 3.695938 5.896769 3.628841 5.005391 5.907365 2.908704 1.952599 6.783713 5.197873 7.842478 5.293706 4.549200 2.500528 2.374368 3.259738 5.954772 4.076906 3.176662 1.354184 2.906444 0.000000 4.978037 6.803219 6.075865 7.831477 6.500357 6.194351 6.675585 4.873196 4.210718 5.697556 3.581929 6.711688 3.213664 4.426538 2.875738 2.404051 2.569807 5.531346 3.352842 1.196232 3.607086 2.240311 4.359896 0.000000 5.925303 6.999235 5.726123 7.955991 5.506033 7.060374 7.935916 4.950577 3.937825 8.317913 6.256328 9.418019 5.975567 6.253930 3.227769 2.410232 2.598881 7.687737 5.416617 3.345372 1.198088 3.596608 2.234003 4.262985 0.000000 4.798030 5.195913 3.873301 6.009946 3.421104 5.613670 6.588404 3.571318 2.831783 7.973430 6.570368 8.993788 6.704204 5.685467 3.891327 3.688709 4.445907 7.031706 5.403401 4.457456 2.352932 4.008719 1.420603 5.638346 2.624814 0.000000 4.445985 4.516939 3.264176 5.244813 2.769675 5.065677 6.040881 3.228008 2.764891 7.797395 6.716689 8.756110 7.005328 5.518267 4.365941 4.393292 5.247857 6.760019 5.487278 5.080309 3.244059 4.481323 2.022475 6.276448 3.690507 1.096628 0.000000 5.217926 5.407695 4.043472 6.155938 3.411431 5.958903 6.963917 3.917046 3.216875 8.512063 7.133351 9.527400 7.262255 6.195809 4.501503 4.080260 4.813460 7.535634 5.950626 4.587238 2.697785 3.979093 2.083236 5.726317 2.693132 1.099827 1.805547 0.000000 5.720274 6.191958 4.900882 6.989245 4.438961 6.573663 7.523034 4.561470 3.789831 8.706454 7.135549 9.741367 7.146854 6.481140 4.249941 4.024585 4.567596 7.839017 6.061240 5.047760 2.622919 4.830850 2.080393 6.184473 2.560891 1.098351 1.797064 1.784886 0.000000 3.668214 4.896074 4.300123 5.789145 4.725798 4.536231 5.097436 3.470255 3.198987 5.435933 4.384329 6.348042 4.686761 3.800282 3.971676 3.673821 4.450073 4.796730 3.590586 2.339834 4.164542 1.419655 4.231117 2.644003 4.928229 5.219231 5.567333 5.055939 6.125034 0.000000 3.477420 4.210894 3.659287 5.002019 4.019040 4.085350 4.712562 3.152469 3.104059 5.761800 5.095502 6.605905 5.546158 4.015437 4.626191 4.378832 5.261842 4.926455 4.149440 3.233290 4.571943 2.022404 4.365470 3.710196 5.308201 5.127791 5.327716 4.860016 6.131392 1.096367 0.000000 3.404648 4.911717 4.565233 5.808547 5.199726 4.263554 4.631893 3.617513 3.510611 4.476835 3.628133 5.352545 4.050220 3.160634 4.021646 3.969417 4.709732 3.973908 3.015327 2.631308 4.739370 2.070710 4.763514 2.679120 5.633842 5.883572 6.137789 5.877627 6.776254 1.099883 1.803035 0.000000 4.765560 5.919417 5.294359 6.765761 5.610068 5.605895 6.135357 4.527637 4.173796 6.249430 5.061138 7.129476 5.193176 4.803001 4.594176 4.093110 4.670199 5.740709 4.447959 2.654504 4.603385 2.082531 4.916182 2.610214 5.167558 5.852664 6.333200 5.556407 6.691226 1.098779 1.801459 1.790607 0.000000 4.349702 6.421002 6.560188 7.279166 7.529629 5.118338 4.849803 5.392566 5.473599 1.556305 1.556453 2.335089 2.333825 2.767743 4.653394 5.441654 5.870968 2.514086 2.522193 5.029285 6.666334 5.355675 6.582263 4.882405 7.785705 7.904140 7.918792 8.470691 8.519976 5.349840 5.946881 4.402128 6.022245 0.000000 5.560628 7.615192 7.770804 8.449860 8.735638 6.297327 5.961601 6.592575 6.628141 2.437403 2.435682 2.796763 2.792216 3.978963 5.503087 6.254849 6.517869 3.608327 3.613633 5.855244 7.577154 6.337700 7.616280 5.520217 8.647686 8.969093 9.033702 9.546001 9.525699 6.294779 6.970751 5.319174 6.843661 1.211229 0.000000 C10H15B2N4O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.7534 AuxInfo=1/0/N:2,3,10,11,1,34,14,6,8,18,19;26,30,16,21,20,25,24,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3HHBHCHN2N2C3C3OOO1O1CHHHCHHHBH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s11;s1;;s15;s16;s10s14;s11s14;s16;s16;s20;s21;s20;s21;s23;s26;s26;s26;s22;s30;s30;s30;s10s11;s34;/rC:1.3732,-1.39,-.0764;1.3197,-3.5552,.4741;.0324,-3.1161,.3563;1.7144,-4.5342,.7258;-.9077,-3.6413,.4918;2.1149,-2.4714,.2015;3.1318,-2.3677,.1866;.0978,-1.7849,.0157;-.6984,-1.1547,-.1381;4.1522,1.0082,-.5625;1.8833,2.2641,-.8899;5.2554,.9329,-.5216;1.2538,3.1536,-1.0797;2.0565,.0032,-.4009;-1.1077,1.4429,-1.2776;-1.9506,1.6414,-.5947;-2.429,2.5955,-.8391;3.4861,-.1007,-.3372;1.2365,1.1384,-.6773;-1.2865,1.7785,.7581;-2.9752,.5423,-.6804;-1.1065,.5834,1.3438;-2.412,-.6628,-.9345;-.9403,2.8153,1.244;-4.1591,.677,-.5559;-3.3104,-1.757,-1.0511;-2.7044,-2.6199,-1.3521;-3.8141,-1.9536,-.0934;-4.0746,-1.5525,-1.813;-.3073,.5861,2.5171;-.2511,-.456,2.853;.6976,.9681,2.2846;-.7583,1.2145,3.2976;3.437,2.3559,-.8695;4.0361,3.3882,-1.0756; 0.4305009 0.2824467 0.2051793 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= 373 373 373 373 373 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -958.731664824096 -958.731664824 1 0.7598 9.496775156167e+02 -5.360794606676e+03 1.889489066704e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572573424 LenY= 1572432358 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. 0.7598 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10571 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.10D-14 1.00D-09 XBig12= 2.06D+02 6.64D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.10D-14 1.00D-09 XBig12= 2.51D+01 9.27D-01. 105 vectors produced by pass 2 Test12= 4.10D-14 1.00D-09 XBig12= 7.32D-01 2.22D-01. 105 vectors produced by pass 3 Test12= 4.10D-14 1.00D-09 XBig12= 1.38D-02 2.22D-02. 105 vectors produced by pass 4 Test12= 4.10D-14 1.00D-09 XBig12= 1.84D-04 3.61D-03. 105 vectors produced by pass 5 Test12= 4.10D-14 1.00D-09 XBig12= 2.03D-06 2.18D-04. 105 vectors produced by pass 6 Test12= 4.10D-14 1.00D-09 XBig12= 1.69D-08 1.48D-05. 75 vectors produced by pass 7 Test12= 4.10D-14 1.00D-09 XBig12= 1.58D-10 1.50D-06. 15 vectors produced by pass 8 Test12= 4.10D-14 1.00D-09 XBig12= 1.36D-12 9.53D-08. 3 vectors produced by pass 9 Test12= 4.10D-14 1.00D-09 XBig12= 1.64D-14 1.36D-08. 2 vectors produced by pass 10 Test12= 4.10D-14 1.00D-09 XBig12= 2.41D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 830 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.31 Bohr**3. 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Gaussian 16 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C10H15B2N4O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.7534 AuxInfo=1/0/N:2,3,10,11,1,34,14,6,8,18,19;26,30,16,21,20,25,24,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3HHBHCHN2N2C3C3OOO1O1CHHHCHHHBH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s11;s1;;s15;s16;s10s14;s11s14;s16;s16;s20;s21;s20;s21;s23;s26;s26;s26;s22;s30;s30;s30;s10s11;s34;/rC:-.4291,-1.7366,-.5535;.7168,-3.2088,-1.7837;1.5889,-2.2556,-1.3425;.8785,-4.0854,-2.4026;2.6554,-2.1428,-1.5099;-.5105,-2.8596,-1.2807;-1.4288,-3.2982,-1.3778;.8569,-1.3676,-.5888;1.2134,-.5261,-.1204;-4.0187,-1.4375,.3044;-2.7267,.5772,1.355;-4.92,-2.0401,.083;-2.6454,1.5248,1.9198;-1.72,-1.1069,.1175;.2688,1.3074,1.8695;.8429,2.1352,1.4207;.7651,3.0373,2.0364;-2.8853,-1.8887,-.1814;-1.6002,.0985,.8726;.1291,2.3934,.1117;2.2939,1.7611,1.2792;.5672,1.5761,-.8598;2.4593,.4401,1.0315;-.7352,3.2058,-.0432;3.2233,2.5106,1.3779;3.8022,-.005,.9023;3.755,-1.0965,.8068;4.2787,.4403,.0167;4.3889,.2678,1.7898;-.181,1.596,-2.0661;.2967,.8714,-2.7361;-1.2221,1.3033,-1.8656;-.1705,2.5975,-2.5179;-4.0973,-.1296,1.1442;-5.1348,.3023,1.596; chk=15_adduct_2COOMe_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 31 32 33 34 35 12 12 12 1 1 14 1 14 1 12 12 1 1 11 1 12 1 14 14 12 12 16 16 16 16 12 1 1 1 12 1 1 1 11 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 0 0 0 1 1 2 1 2 1 0 0 1 1 3 1 0 1 2 2 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "15_adduct_2COOMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 830 A 830 1275 945 73 72 1562.9227885096 35 35 35 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 -0.0264289783 0.000000 2.234706 0.000000 2.228068 1.365170 0.000000 3.262829 1.085216 2.230861 0.000000 3.254795 2.229129 1.085382 2.779882 0.000000 1.340373 1.371637 2.185476 2.165814 3.254100 0.000000 2.029182 2.185576 3.192980 2.644584 4.246535 1.022300 0.000000 1.338372 2.199395 1.375663 3.267559 2.164226 2.138856 3.094259 0.000000 2.085828 3.195236 2.150683 4.241335 2.573609 3.124629 4.030748 1.026896 0.000000 3.702778 5.470154 5.901414 6.190435 6.952131 4.103882 3.605410 4.957242 5.327896 0.000000 3.778159 6.003522 5.824531 6.989726 6.676245 4.865105 4.916368 4.516901 4.349560 2.613833 0.000000 4.545895 6.051788 6.666642 6.632047 7.741682 4.687691 3.988078 5.854568 6.320775 1.106491 3.643939 0.000000 4.654616 6.886705 6.546976 7.910438 7.301503 5.832949 5.967831 5.188907 4.822781 3.642943 1.106175 4.610396 0.000000 1.585324 3.737758 3.794764 4.687750 4.781807 2.547517 2.668814 2.684667 2.999852 2.329845 2.319619 3.333424 3.321157 0.000000 3.952664 5.825970 4.975353 6.906849 5.386993 5.281540 5.885419 3.680264 2.865973 5.326083 3.125862 6.428108 2.922720 3.585188 0.000000 4.528378 6.232335 5.241264 7.301708 5.493174 5.837575 6.520293 4.038292 3.097596 6.135645 3.895370 7.241084 3.576297 4.333365 1.102821 0.000000 5.560914 7.321816 6.333292 8.393505 6.556175 6.885042 7.523875 5.128673 4.189413 6.775615 4.325408 7.868639 3.732632 5.199252 1.807409 1.094973 0.000000 2.488866 4.157532 4.636935 4.891329 5.703354 2.791126 2.353515 3.800218 4.319732 1.313087 2.909705 2.057365 4.015580 1.434763 4.936595 5.714770 6.519981 0.000000 2.602429 4.833466 4.540768 5.863092 5.367432 3.817624 4.078128 3.212829 3.048382 2.920910 1.315618 4.027176 2.055077 1.427399 2.438906 3.227564 3.947834 2.590701 0.000000 4.220265 5.943217 5.085142 6.989846 5.439556 5.471863 6.086012 3.894260 3.123008 5.649530 3.605524 6.719325 3.423645 3.958648 2.070868 1.513162 2.126888 5.244899 2.972469 0.000000 4.796575 6.047139 4.848102 7.052705 4.811495 5.980680 6.820166 3.917006 2.890979 7.143546 5.158820 8.241319 4.986211 5.068153 2.157552 1.505070 2.130561 6.502200 4.253587 2.539510 0.000000 3.472841 4.875552 3.994857 5.876227 4.314333 4.584110 5.292590 2.970327 2.320280 5.609664 4.093062 6.638928 4.248506 3.658568 2.758640 2.364166 3.249975 4.938169 3.143581 1.343023 2.755153 0.000000 3.948777 4.927008 3.695938 5.896769 3.628841 5.005391 5.907365 2.908704 1.952599 6.783713 5.197873 7.842478 5.293706 4.549200 2.500528 2.374368 3.259738 5.954772 4.076906 3.176662 1.354184 2.906444 0.000000 4.978037 6.803219 6.075865 7.831477 6.500357 6.194351 6.675585 4.873196 4.210718 5.697556 3.581929 6.711688 3.213664 4.426538 2.875738 2.404051 2.569807 5.531346 3.352842 1.196232 3.607086 2.240311 4.359896 0.000000 5.925303 6.999235 5.726123 7.955991 5.506033 7.060374 7.935916 4.950577 3.937825 8.317913 6.256328 9.418019 5.975567 6.253930 3.227769 2.410232 2.598881 7.687737 5.416617 3.345372 1.198088 3.596608 2.234003 4.262985 0.000000 4.798030 5.195913 3.873301 6.009946 3.421104 5.613670 6.588404 3.571318 2.831783 7.973430 6.570368 8.993788 6.704204 5.685467 3.891327 3.688709 4.445907 7.031706 5.403401 4.457456 2.352932 4.008719 1.420603 5.638346 2.624814 0.000000 4.445985 4.516939 3.264176 5.244813 2.769675 5.065677 6.040881 3.228008 2.764891 7.797395 6.716689 8.756110 7.005328 5.518267 4.365941 4.393292 5.247857 6.760019 5.487278 5.080309 3.244059 4.481323 2.022475 6.276448 3.690507 1.096628 0.000000 5.217926 5.407695 4.043472 6.155938 3.411431 5.958903 6.963917 3.917046 3.216875 8.512063 7.133351 9.527400 7.262255 6.195809 4.501503 4.080260 4.813460 7.535634 5.950626 4.587238 2.697785 3.979093 2.083236 5.726317 2.693132 1.099827 1.805547 0.000000 5.720274 6.191958 4.900882 6.989245 4.438961 6.573663 7.523034 4.561470 3.789831 8.706454 7.135549 9.741367 7.146854 6.481140 4.249941 4.024585 4.567596 7.839017 6.061240 5.047760 2.622919 4.830850 2.080393 6.184473 2.560891 1.098351 1.797064 1.784886 0.000000 3.668214 4.896074 4.300123 5.789145 4.725798 4.536231 5.097436 3.470255 3.198987 5.435933 4.384329 6.348042 4.686761 3.800282 3.971676 3.673821 4.450073 4.796730 3.590586 2.339834 4.164542 1.419655 4.231117 2.644003 4.928229 5.219231 5.567333 5.055939 6.125034 0.000000 3.477420 4.210894 3.659287 5.002019 4.019040 4.085350 4.712562 3.152469 3.104059 5.761800 5.095502 6.605905 5.546158 4.015437 4.626191 4.378832 5.261842 4.926455 4.149440 3.233290 4.571943 2.022404 4.365470 3.710196 5.308201 5.127791 5.327716 4.860016 6.131392 1.096367 0.000000 3.404648 4.911717 4.565233 5.808547 5.199726 4.263554 4.631893 3.617513 3.510611 4.476835 3.628133 5.352545 4.050220 3.160634 4.021646 3.969417 4.709732 3.973908 3.015327 2.631308 4.739370 2.070710 4.763514 2.679120 5.633842 5.883572 6.137789 5.877627 6.776254 1.099883 1.803035 0.000000 4.765560 5.919417 5.294359 6.765761 5.610068 5.605895 6.135357 4.527637 4.173796 6.249430 5.061138 7.129476 5.193176 4.803001 4.594176 4.093110 4.670199 5.740709 4.447959 2.654504 4.603385 2.082531 4.916182 2.610214 5.167558 5.852664 6.333200 5.556407 6.691226 1.098779 1.801459 1.790607 0.000000 4.349702 6.421002 6.560188 7.279166 7.529629 5.118338 4.849803 5.392566 5.473599 1.556305 1.556453 2.335089 2.333825 2.767743 4.653394 5.441654 5.870968 2.514086 2.522193 5.029285 6.666334 5.355675 6.582263 4.882405 7.785705 7.904140 7.918792 8.470691 8.519976 5.349840 5.946881 4.402128 6.022245 0.000000 5.560628 7.615192 7.770804 8.449860 8.735638 6.297327 5.961601 6.592575 6.628141 2.437403 2.435682 2.796763 2.792216 3.978963 5.503087 6.254849 6.517869 3.608327 3.613633 5.855244 7.577154 6.337700 7.616280 5.520217 8.647686 8.969093 9.033702 9.546001 9.525699 6.294779 6.970751 5.319174 6.843661 1.211229 0.000000 C10H15B2N4O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.7534 AuxInfo=1/0/N:2,3,10,11,1,34,14,6,8,18,19;26,30,16,21,20,25,24,23,22/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3HHBHCHN2N2C3C3OOO1O1CHHHCHHHBH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s11;s1;;s15;s16;s10s14;s11s14;s16;s16;s20;s21;s20;s21;s23;s26;s26;s26;s22;s30;s30;s30;s10s11;s34;/rC:1.3732,-1.39,-.0764;1.3197,-3.5552,.4741;.0324,-3.1161,.3563;1.7144,-4.5342,.7258;-.9077,-3.6413,.4918;2.1149,-2.4714,.2015;3.1318,-2.3677,.1866;.0978,-1.7849,.0157;-.6984,-1.1547,-.1381;4.1522,1.0082,-.5625;1.8833,2.2641,-.8899;5.2554,.9329,-.5216;1.2538,3.1536,-1.0797;2.0565,.0032,-.4009;-1.1077,1.4429,-1.2776;-1.9506,1.6414,-.5947;-2.429,2.5955,-.8391;3.4861,-.1007,-.3372;1.2365,1.1384,-.6773;-1.2865,1.7785,.7581;-2.9752,.5423,-.6804;-1.1065,.5834,1.3438;-2.412,-.6628,-.9345;-.9403,2.8153,1.244;-4.1591,.677,-.5559;-3.3104,-1.757,-1.0511;-2.7044,-2.6199,-1.3521;-3.8141,-1.9536,-.0934;-4.0746,-1.5525,-1.813;-.3073,.5861,2.5171;-.2511,-.456,2.853;.6976,.9681,2.2846;-.7583,1.2145,3.2976;3.437,2.3559,-.8695;4.0361,3.3882,-1.0756; 0.4305009 0.2824467 0.2051793 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= 928 928 928 928 928 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -959.295539936555 -959.540033420906 -0.244493484351 -959.792850207439 -0.252816786534 -959.793168995471 -0.000318788032 -959.793228686600 -0.000059691129 -959.793257078779 -0.000028392180 -959.793258351627 -0.000001272848 -959.793258730986 -0.000000379359 -959.793258817706 -0.000000086719 -959.793258860294 -0.000000042588 -959.793258879548 -0.000000019254 -959.793258885061 -0.000000005512 -959.793258886081 -0.000000001020 -959.793258886319 -0.000000000238 -959.793258886433 -0.000000000114 -959.793258886 15 0.7599 9.551782345358e+02 -5.368084331488e+03 1.890216478535e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571057744 LenY= 1570163774 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H N H N H C C H H B H C H N N C C O O O O C H H H C H H H B H 13 13 13 1 1 14 1 14 1 13 13 1 1 11 1 13 1 14 14 13 13 17 17 17 17 13 1 1 1 13 1 1 1 11 1 -0.01587 -0.00150 -0.00081 -0.00014 -0.00027 0.00605 -0.00070 0.00495 -0.00062 -0.00452 -0.00383 -0.00284 -0.00299 0.00828 0.00001 -0.00005 -0.00000 -0.01033 -0.01079 0.00004 0.00002 -0.00006 -0.00016 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00087 -0.00002 0.00004 0.00005 0.00395 -0.00457 -17.84056 -1.68108 -0.91249 -0.62644 -1.18503 1.95350 -3.13658 1.59957 -2.77846 -5.08517 -4.30257 -12.69007 -13.35445 11.87793 0.04083 -0.05286 -0.00468 -3.33830 -3.48517 0.04736 0.01716 0.03559 0.09485 0.01823 0.00341 -0.00474 -0.00078 0.00039 -0.00210 0.97920 -0.09299 0.18277 0.23667 5.66629 -20.42527 -6.36595 -0.59985 -0.32560 -0.22353 -0.42285 0.69706 -1.11921 0.57077 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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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) GINC-NODO02 BPR 2024-10-07T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-959.7932589 S2=0.759886 S2-1=0. S2A=0.750069 RMSD=7.577e-09 Dipole=2.6779395,-2.3672217,-1.5630298 Quadrupole=-8.6157705,1.2765288,7.3392417,-8.1874592,0.7315339,5.2170425 PG=C01 [X(C10H15B2N4O4)] 0 -0.429097671 -1.7365908789 -0.5534523635 0 0.7168490531 -3.2087551867 -1.7836762255 0 1.5889188885 -2.2555966557 -1.3424587734 0 0.8785145412 -4.085412889 -2.4025705922 0 2.6553647768 -2.1428252097 -1.5098793287 0 -0.5105385685 -2.859558495 -1.2807146763 0 -1.4288438604 -3.2981811382 -1.3777830404 0 0.856915798 -1.3675899708 -0.5887583978 0 1.21344002 -0.5261210111 -0.1204256156 0 -4.0187061285 -1.4375392892 0.3043611105 0 -2.7266888285 0.5771602319 1.3549811333 0 -4.9199706628 -2.0400824191 0.083034716 0 -2.6453753385 1.5247745333 1.919815789 0 -1.7200300293 -1.1068573649 0.1175026905 0 0.2688160804 1.3074205042 1.8694524003 0 0.8429103269 2.1352202337 1.4207003734 0 0.765068099 3.0373296812 2.036414681 0 -2.8852931915 -1.8887464944 -0.1814207169 0 -1.6001656853 0.0985267839 0.8725842256 0 0.1290830128 2.3933765699 0.111706895 0 2.2938629808 1.7611133923 1.2792179252 0 0.5672375185 1.5761256551 -0.8598037944 0 2.4592968843 0.4401003475 1.0314860262 0 -0.7352286939 3.2057506043 -0.0431649006 0 3.2233462426 2.5106024357 1.3779239511 0 3.8021609037 -0.0050315466 0.9023086933 0 3.7550058758 -1.0964746593 0.8068079836 0 4.2786652664 0.4402510079 0.0167091549 0 4.3888771012 0.2678282737 1.7898259873 0 -0.1810061644 1.595995637 -2.0661024016 0 0.2966991234 0.8714480516 -2.7360651136 0 -1.2221037535 1.3033077857 -1.8656215734 0 -0.1705453383 2.5975276163 -2.5179199518 0 -4.0972961693 -0.1296156433 1.1441501739 0 -5.13478641 0.3023105068 1.5959575555