Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 76 77 364 (5D, 7F) def2SVP 99 99 C1[X(C11H14BN4O5)] C1[X(C11H14BN4O5)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 278.9525 0 2 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,18,19,14;26,30,16,20,21,23,22,24,25/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3BO1HCHN2N2C3C3O1O1OOCHHHCHHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s10s13;s11s13;s16;s16;s21;s20;s20;s21;s24;s26;s26;s26;s25;s30;s30;s30;s11;s10;/rC:.1516,-2.2285,-.5603;1.7082,-3.8145,-.6098;.504,-4.4288,-.4198;2.7077,-4.2294,-.6928;.2498,-5.4777,-.3059;1.4602,-2.467,-.6943;2.1645,-1.7037,-.8104;-.4309,-3.4256,-.394;-1.4401,-3.4904,-.2726;-.9032,1.3997,-.7604;-2.8559,-.0686,-.3733;-2.365,1.3066,-.5748;-.6963,-.8931,-.5685;-3.104,2.2908,-.5765;2.6414,-.8359,1.5944;2.5492,.245,1.4468;3.3223,.7615,2.0352;-.0881,.382,-.7607;-2.0915,-1.1243,-.368;2.8092,.561,-.0108;1.2076,.741,1.9589;.9192,1.8895,2.1306;3.0533,-.2917,-.8458;2.8098,1.8416,-.2634;.3916,-.2859,2.2294;2.958,2.2434,-1.6247;2.7588,3.3186,-1.6406;3.975,2.019,-1.9756;2.2251,1.7134,-2.2471;-.8946,.058,2.7323;-1.4792,-.8679,2.742;-.8115,.4719,3.7474;-1.3767,.8075,2.0894;-3.9057,-.2091,-.2219;-.4824,2.3728,-.9053; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=19_a_2COOMe.log chk=19_a_2COOMe.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 12 11 16 1 12 1 14 14 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 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 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 3 0 1 0 1 2 2 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 7 8 10 10 10 11 11 11 12 13 13 15 16 16 16 20 20 21 21 24 25 26 26 26 30 30 30 6 8 13 3 4 6 5 8 7 23 9 12 18 35 12 19 34 14 18 19 16 17 20 21 23 24 22 25 26 30 27 28 29 31 32 33 1.3369 1.3417 1.5819 1.3651 1.0855 1.3727 1.0852 1.3715 1.045 1.6688 1.0186 1.4764 1.3039 1.07 1.474 1.3033 1.07 1.2308 1.4258 1.4283 1.0948 1.1004 1.514 1.5192 1.2181 1.3053 1.1965 1.3393 1.427 1.4233 1.0937 1.099 1.0979 1.095 1.0994 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 18 12 12 19 10 10 11 1 1 18 15 15 15 17 17 20 10 11 16 16 23 16 16 22 7 20 21 24 24 24 27 27 28 25 25 25 31 31 32 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 16 16 16 18 19 20 20 20 21 21 21 23 24 25 26 26 26 26 26 26 30 30 30 30 30 30 8 13 13 4 6 6 5 8 8 2 7 7 3 9 9 18 35 35 19 34 34 11 14 14 18 19 19 17 20 21 20 21 21 13 13 23 24 24 22 25 25 20 26 30 27 28 29 28 29 29 31 32 33 32 33 33 106.1552 132.4353 121.4095 130.6082 106.9183 122.4732 131.0102 105.9432 123.0464 110.2268 122.7181 127.0201 110.7562 120.1153 129.1285 124.731 117.6345 117.6345 124.1179 117.9411 117.9411 113.9387 122.9463 123.112 121.8051 112.7212 125.4737 109.401 108.7488 110.567 107.225 106.6731 114.0848 115.5516 116.1822 123.2497 113.025 123.6436 125.0743 110.8359 124.069 118.0975 117.4423 115.891 105.771 110.0782 109.603 111.3845 110.1628 109.7656 106.3335 110.4219 110.7663 110.5206 110.3431 108.4601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 6 6 7 7 23 23 10 10 -1 -2 169.4217 estimate D2E/DX2|estimate D2E/DX2 174.9831 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 8 8 13 13 6 6 13 13 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 18 18 35 35 12 35 19 19 34 34 12 34 1 19 1 18 15 15 17 17 21 21 15 15 17 17 20 20 16 24 16 23 16 22 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 24 24 24 25 25 25 6 6 6 6 8 8 8 8 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 23 23 12 12 12 12 18 18 12 12 12 12 19 19 18 18 19 19 20 20 20 20 20 20 21 21 21 21 21 21 23 23 24 24 25 25 26 26 26 30 30 30 2 7 2 7 3 9 3 9 18 19 18 19 5 8 5 8 1 7 1 7 1 9 1 9 20 20 11 14 11 14 13 13 10 14 10 14 13 13 10 10 11 11 23 24 23 24 23 24 22 25 22 25 22 25 7 7 26 26 30 30 27 28 29 31 32 33 -0.1467 -178.1347 179.7783 1.7904 0.0772 -179.8514 -179.8579 0.2134 0.8552 -179.2018 -179.2292 0.7138 -0.0241 -179.9065 179.7748 -0.1076 0.1614 178.0412 179.9805 -2.1398 0.0205 179.9409 -179.8737 0.0467 46.1299 -127.221 0.3912 179.7785 -179.6088 -0.2215 0.1982 -179.8018 -0.6245 179.9894 179.3755 -0.0106 0.2262 -179.7738 179.2574 -0.678 -179.4709 0.4696 1.19 -175.6269 119.3867 -57.4303 -122.7339 60.4491 167.041 -11.3494 48.1763 -130.2141 -70.0189 111.5906 42.1743 -141.3449 -175.9644 7.2331 179.3288 0.9191 170.3861 -69.1739 51.6489 170.9675 -69.1054 51.0629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 385 A 364 A 623 385 1752.2223400615 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 21 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00516 0.00610 0.00788 0.00994 0.01226 0.01319 0.01620 0.01685 0.01713 0.01904 0.02115 0.02162 0.02204 0.02262 0.02350 0.02385 0.02572 0.02684 0.02774 0.03374 0.03608 0.03751 0.04431 0.04805 0.05280 0.06138 0.06408 0.06460 0.10095 0.10231 0.10316 0.10679 0.10748 0.13450 0.14057 0.14711 0.15904 0.15976 0.16000 0.16004 0.16016 0.16028 0.16036 0.16059 0.16114 0.16399 0.17942 0.20816 0.22260 0.23118 0.23613 0.24007 0.24643 0.24947 0.25003 0.25016 0.25177 0.25255 0.25713 0.25930 0.25951 0.28518 0.30748 0.31067 0.32244 0.33695 0.33758 0.33798 0.33928 0.33992 0.34243 0.34271 0.34390 0.34830 0.35352 0.35371 0.37262 0.37943 0.39889 0.40166 0.41507 0.41603 0.42336 0.44084 0.44565 0.46778 0.50844 0.55522 0.56054 0.57274 0.62301 0.65625 0.67356 0.82783 0.86123 1.02407 1.06698 1.28827 -4.46648757e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.52883 2.53487 2.99080 2.57849 2.05110 2.59724 2.05065 2.59399 1.96437 3.22103 1.92647 2.76637 2.46736 2.08246 2.76574 2.46532 2.08348 2.35021 2.69298 2.70156 2.06901 2.07836 2.85901 2.87065 2.29843 2.47807 2.26346 2.52476 2.68896 2.68690 2.06873 2.07650 2.07669 2.06935 2.07798 2.07660 1.85063 2.32047 2.11208 2.27936 1.86532 2.13850 2.28505 1.84905 2.14909 1.92483 2.13612 2.22221 1.93495 2.07687 2.27133 2.16581 2.01727 2.09994 2.16038 2.01495 2.10784 2.01265 2.13531 2.13518 2.11745 1.96227 2.20331 1.91586 1.89159 1.92984 1.87571 1.86672 1.98279 2.00958 2.01425 2.15442 1.97047 2.15569 2.17815 1.93534 2.16919 2.06712 2.03597 2.02231 1.84953 1.93194 1.90312 1.92953 1.93332 1.91548 1.85412 1.92977 1.92998 1.92975 1.92172 1.89854 2.92569 3.10928 -0.00117 -3.13468 3.13693 0.00342 0.00073 -3.13348 -3.13788 0.01110 -0.03242 3.12746 3.10526 -0.01805 0.00091 -3.13922 3.13945 -0.00068 0.00117 3.13419 3.14001 -0.01016 -0.00002 3.13312 -3.14029 -0.00715 0.79614 -2.30475 0.02582 -3.12602 -3.09611 0.03524 -0.01418 3.10686 -0.01227 3.13957 3.12471 -0.00664 -0.00997 3.13648 -3.13249 -0.01185 -3.13705 0.02391 0.01624 -3.05032 2.08570 -0.98085 -2.13606 1.08057 2.81692 -0.29160 0.73158 -2.37694 -1.33503 1.83964 0.85655 -2.36796 -3.01811 0.19858 -3.10133 0.07313 3.09727 -1.09331 1.01553 3.03599 -1.15275 0.95107 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 -0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00007 -0.00034 0.00001 -0.00006 0.00005 -0.00008 -0.00004 0.00003 -0.00007 0.00007 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00007 -0.00008 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00007 -0.00005 0.00000 -0.00007 0.00007 -0.00002 0.00008 -0.00006 -0.00002 0.00008 -0.00006 0.00005 -0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00004 0.00003 -0.00001 -0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00002 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-0.00003 0.00001 -0.00008 0.00012 0.00000 -0.00016 -0.00015 -0.00014 -0.00014 0.00005 0.00003 0.00013 0.00012 0.00012 0.00011 0.00000 0.00002 0.00004 0.00011 -0.00007 -0.00013 0.00024 0.00034 0.00026 0.00036 0.00022 0.00032 -0.00037 -0.00036 -0.00038 -0.00037 -0.00033 -0.00032 -0.00024 -0.00034 0.00005 0.00015 -0.00003 -0.00002 -0.00029 -0.00029 -0.00027 -0.00053 -0.00052 -0.00052 2.52883 2.53488 2.99082 2.57849 2.05110 2.59725 2.05065 2.59398 1.96443 3.22066 1.92648 2.76634 2.46740 2.08247 2.76572 2.46534 2.08350 2.35022 2.69295 2.70158 2.06901 2.07836 2.85901 2.87067 2.29845 2.47804 2.26345 2.52475 2.68897 2.68692 2.06873 2.07649 2.07669 2.06935 2.07798 2.07660 1.85064 2.32053 2.11201 2.27934 1.86534 2.13851 2.28504 1.84904 2.14911 1.92481 2.13621 2.22213 1.93495 2.07685 2.27135 2.16580 2.01731 2.09991 2.16038 2.01500 2.10780 2.01267 2.13531 2.13516 2.11747 1.96224 2.20331 1.91588 1.89161 1.92983 1.87568 1.86669 1.98282 2.00959 2.01424 2.15443 1.97045 2.15570 2.17814 1.93534 2.16920 2.06728 2.03599 2.02232 1.84952 1.93193 1.90312 1.92954 1.93331 1.91550 1.85412 1.92976 1.92998 1.92976 1.92172 1.89854 2.92530 3.10953 -0.00118 -3.13460 3.13687 0.00344 0.00070 -3.13343 -3.13787 0.01119 -0.03236 3.12746 3.10526 -0.01810 0.00092 -3.13926 3.13943 -0.00075 0.00122 3.13414 3.14004 -0.01022 0.00004 3.13310 -3.14028 -0.00722 0.79626 -2.30475 0.02566 -3.12617 -3.09625 0.03510 -0.01413 3.10690 -0.01214 3.13969 3.12482 -0.00653 -0.00996 3.13649 -3.13244 -0.01174 -3.13712 0.02378 0.01648 -3.04997 2.08596 -0.98050 -2.13584 1.08089 2.81655 -0.29196 0.73120 -2.37731 -1.33536 1.83932 0.85632 -2.36830 -3.01806 0.19873 -3.10136 0.07311 3.09697 -1.09360 1.01527 3.03546 -1.15327 0.95055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.001756 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.135667e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 13 13 15 16 16 16 20 20 21 21 24 25 26 26 26 30 30 30 6 8 13 3 4 6 5 8 7 23 9 12 18 35 12 19 34 14 18 19 16 17 20 21 23 24 22 25 26 30 27 28 29 31 32 33 1.3382 1.3414 1.5827 1.3645 1.0854 1.3744 1.0852 1.3727 1.0395 1.7045 1.0194 1.4639 1.3057 1.102 1.4636 1.3046 1.1025 1.2437 1.4251 1.4296 1.0949 1.0998 1.5129 1.5191 1.2163 1.3113 1.1978 1.336 1.4229 1.4218 1.0947 1.0988 1.0989 1.0951 1.0996 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 18 12 12 19 10 10 11 1 1 18 15 15 15 17 17 20 10 11 16 16 23 16 16 22 7 20 21 24 24 24 27 27 28 25 25 25 31 31 32 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 16 16 16 18 19 20 20 20 21 21 21 23 24 25 26 26 26 26 26 26 30 30 30 30 30 30 8 13 13 4 6 6 5 8 8 2 7 7 3 9 9 18 35 35 19 34 34 11 14 14 18 19 19 17 20 21 20 21 21 13 13 23 24 24 22 25 25 20 26 30 27 28 29 28 29 29 31 32 33 32 33 33 106.0334 132.9533 121.013 130.5974 106.8751 122.5273 130.9236 105.9425 123.1338 110.2844 122.3906 127.3231 110.8646 118.996 130.1378 124.0918 115.5811 120.3175 123.7808 115.4482 120.7705 115.3163 122.3443 122.3367 121.3207 112.4295 126.2404 109.7708 108.3799 110.5716 107.4705 106.955 113.6056 115.1404 115.408 123.4393 112.8998 123.5122 124.7991 110.8866 124.2853 118.4374 116.6524 115.8697 105.9702 110.6918 109.0408 110.5537 110.7712 109.749 106.2334 110.5676 110.5794 110.5665 110.1067 108.7781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 6 7 23 10 -1 167.6295 -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 8 8 13 13 6 6 13 13 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 18 18 35 35 12 35 19 19 34 34 12 34 1 19 1 18 15 15 17 17 21 21 15 15 17 17 20 20 16 24 16 23 16 22 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 24 24 24 25 25 6 6 6 6 8 8 8 8 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 23 23 12 12 12 12 18 18 12 12 12 12 19 19 18 18 19 19 20 20 20 20 20 20 21 21 21 21 21 21 23 23 24 24 25 25 26 26 26 30 30 2 7 2 7 3 9 3 9 18 19 18 19 5 8 5 8 1 7 1 7 1 9 1 9 20 20 11 14 11 14 13 13 10 14 10 14 13 13 10 10 11 11 23 24 23 24 23 24 22 25 22 25 22 25 7 7 26 26 30 30 27 28 29 31 32 -0.0668 -179.6039 179.7329 0.1958 0.0417 -179.5351 -179.7873 0.6359 -1.8573 179.1905 177.9182 -1.034 0.052 -179.864 179.877 -0.039 0.0672 179.5756 179.9096 -0.582 -0.0011 179.5148 -179.9254 -0.4095 45.6156 -132.0524 1.4793 -179.1078 -177.3939 2.019 -0.8125 178.0101 -0.7029 179.8842 179.0325 -0.3805 -0.5711 179.707 -179.4782 -0.6791 -179.7398 1.37 0.9304 -174.7702 119.5018 -56.1988 -122.3872 61.9121 161.3978 -16.7074 41.9167 -136.1885 -76.4913 105.4035 49.0769 -135.6742 -172.9252 11.3777 -177.6934 4.1898 177.4602 -62.6421 58.1858 173.9493 -66.0478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0282254182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.9525 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,18,19,14;26,30,16,20,21,23,22,24,25/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3BO1HCHN2N2C3C3O1O1OOCHHHCHHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s10s13;s11s13;s16;s16;s21;s20;s20;s21;s24;s26;s26;s26;s25;s30;s30;s30;s11;s10;/rC:.1516,-2.2285,-.5603;1.7082,-3.8145,-.6097;.504,-4.4288,-.4198;2.7077,-4.2294,-.6928;.2498,-5.4777,-.3059;1.4602,-2.467,-.6943;2.1645,-1.7037,-.8104;-.4309,-3.4256,-.394;-1.4401,-3.4904,-.2726;-.9032,1.3997,-.7604;-2.8559,-.0686,-.3733;-2.365,1.3066,-.5748;-.6963,-.8931,-.5685;-3.104,2.2908,-.5765;2.6414,-.8359,1.5944;2.5492,.245,1.4468;3.3223,.7615,2.0352;-.0881,.382,-.7607;-2.0915,-1.1243,-.368;2.8092,.561,-.0108;1.2076,.741,1.9589;.9192,1.8895,2.1306;3.0533,-.2917,-.8458;2.8098,1.8416,-.2634;.3916,-.2859,2.2294;2.958,2.2434,-1.6247;2.7588,3.3187,-1.6406;3.975,2.019,-1.9756;2.2251,1.7134,-2.2471;-.8946,.058,2.7323;-1.4792,-.8679,2.742;-.8115,.4719,3.7474;-1.3767,.8075,2.0894;-3.9057,-.2091,-.2219;-.4824,2.3728,-.9053; 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3.656501 5.270509 2.162218 1.519085 2.119352 3.001179 4.607618 2.537160 0.000000 5.051909 6.448619 6.913689 7.035974 7.882180 5.279228 4.856110 6.126006 6.431258 3.398838 5.036763 4.316223 4.271171 4.876872 3.259394 2.412274 2.627105 3.389592 5.060335 3.184314 1.197770 0.000000 3.505426 3.825760 4.914417 4.017542 5.960007 2.728638 1.704497 4.723652 5.544065 4.256164 5.904723 5.596994 3.794383 6.630039 2.528557 2.407548 3.081600 3.171622 5.223976 1.216275 3.503342 4.298975 0.000000 4.807400 5.797980 6.679825 6.148227 7.758713 4.526399 3.655112 6.137604 6.735512 3.546353 5.822057 5.001006 4.336025 5.724139 3.263129 2.356382 2.586150 3.095106 5.612121 1.311336 2.956044 3.106417 2.227131 0.000000 3.471337 4.711964 4.980708 5.386265 5.855987 3.781241 3.728218 4.279031 4.603557 3.656582 4.376673 4.341591 3.168801 5.276747 2.413055 2.353675 3.150333 3.067038 3.906269 3.341524 1.336044 2.241111 3.991532 4.023808 0.000000 5.168502 6.179815 7.055436 6.523333 8.132905 4.910106 4.045215 6.496872 7.073876 3.720418 6.021232 5.137860 4.642549 5.788696 4.452029 3.677049 3.968383 3.384823 5.877026 2.327743 4.232164 4.326043 2.643393 1.422935 5.164905 0.000000 6.071300 7.230243 8.050924 7.606364 9.131202 5.932031 5.100123 7.400867 7.898403 3.975272 6.388858 5.306318 5.342874 5.734374 5.268900 4.368604 4.500022 3.984672 6.452713 3.208257 4.721950 4.537686 3.704970 2.019985 5.763555 1.094725 0.000000 5.575988 6.220686 7.234800 6.393944 8.286806 5.078250 4.131646 6.864525 7.543974 4.713454 6.902198 6.125191 5.319892 6.827063 4.715821 4.092676 4.292956 4.206133 6.624727 2.660876 4.946379 5.176539 2.615279 2.082577 5.851890 1.098834 1.802918 0.000000 4.482344 5.689351 6.431751 6.155497 7.496763 4.396951 3.677363 5.776836 6.286618 3.072038 5.201270 4.414724 3.870322 5.142580 4.631449 3.970225 4.515445 2.697432 5.043226 2.604707 4.337098 4.520584 2.672068 2.062208 5.040154 1.098937 1.805371 1.797543 0.000000 4.094232 5.638830 5.601819 6.441409 6.372345 4.761060 4.882541 4.683260 4.700258 3.694399 3.848219 3.909086 3.445668 4.672246 3.831317 3.676915 4.367561 3.512808 3.662972 4.562280 2.337603 2.648331 5.244960 5.020271 1.421846 6.063697 6.515169 6.886475 5.830612 0.000000 3.878510 5.335020 5.064964 6.189953 5.706018 4.664533 5.011359 4.156442 4.043832 4.246661 3.788107 4.243941 3.455071 5.077216 4.287183 4.370178 5.154026 3.940253 3.408297 5.211429 3.225642 3.711685 5.701548 5.824747 2.022699 6.796206 7.337389 7.566938 6.448277 1.095054 0.000000 5.157869 6.567897 6.568077 7.299423 7.296891 5.729946 5.779423 5.722612 5.733312 4.491535 4.752491 4.677222 4.526404 5.246016 4.290147 4.081508 4.535127 4.452813 4.707878 5.164326 2.686556 2.702703 5.979689 5.524597 2.080710 6.675836 7.026729 7.510118 6.578177 1.099619 1.803974 0.000000 4.149360 5.999642 5.933750 6.874815 6.754053 4.976627 5.059778 4.841961 4.758293 2.854552 3.045904 2.901809 3.106171 3.584474 4.373381 4.008631 4.722796 3.007096 3.179160 4.598627 2.604629 2.599163 5.310836 4.824973 2.080295 5.700127 6.039654 6.624582 5.374925 1.098889 1.798345 1.787364 0.000000 4.599388 6.740713 6.162138 7.811496 6.764434 5.896681 6.326306 4.792824 4.140102 3.456484 1.102530 2.178148 3.342455 2.603146 7.116208 6.858434 7.786360 3.931874 2.095055 6.764862 5.830194 5.900625 7.001715 6.889270 5.233545 7.068343 7.374190 7.964139 6.236090 4.487094 4.292260 5.285126 3.688517 0.000000 4.705548 6.631721 6.939898 7.402412 7.954379 5.281402 4.926664 5.861579 5.985581 1.101990 3.456559 2.179567 3.333180 2.605968 5.087557 4.266067 4.852866 2.090883 3.924044 3.756882 3.581712 3.225670 4.429284 3.165840 4.130723 3.268423 3.247235 4.346149 2.838506 4.231032 4.968671 4.842347 3.386974 4.339406 0.000000 C11H14BN4O5(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 0 278.9525 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,18,19,14;26,30,16,20,21,23,22,24,25/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3BO1HCHN2N2C3C3O1O1OOCHHHCHHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s10s13;s11s13;s16;s16;s21;s20;s20;s21;s24;s26;s26;s26;s25;s30;s30;s30;s11;s10;/rC:-2.0404,.4129,-.3622;-3.7561,-.9951,-.193;-4.2342,.262,.0374;-4.2657,-1.9534,-.2048;-5.2362,.6107,.2651;-2.409,-.8714,-.4359;-1.7333,-1.6337,-.6428;-3.1545,1.1022,-.0742;-3.0979,2.1157,.0209;1.625,1.1433,-.9159;.3562,3.2294,-.5213;1.6477,2.603,-.8072;-.6498,1.1476,-.5393;2.6932,3.2638,-.9374;-.4023,-2.4565,1.5818;.626,-2.3242,1.2299;1.2599,-3.1337,1.6205;.5456,.4176,-.8019;-.7574,2.5644,-.3815;.6313,-2.4311,-.2792;1.2043,-1.019,1.7494;2.3728,-.7607,1.7985;-.3721,-2.6151,-.9415;1.8388,-2.3943,-.7892;.2353,-.2085,2.1844;1.931,-2.3322,-2.2077;2.9991,-2.2625,-2.4374;1.496,-3.2317,-2.6649;1.397,-1.4398,-2.563;.656,1.068,2.6484;-.2578,1.6335,2.8589;1.2658,.9668,3.5578;1.2497,1.5819,1.8797;.3737,4.3274,-.4226;2.6023,.6636,-1.0866; 0.3350792 0.3123839 0.2281516 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= 383 383 383 383 383 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= 383 383 383 383 383 MxSgAt= 35 MxSgA2= 35. 1 0.7756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H N H N H C C C B O H C H N N C C O O O O C H H H C H H H H H 13 13 13 1 1 14 1 14 1 13 13 13 11 17 1 13 1 14 14 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 -0.02247 -0.00026 -0.00060 -0.00019 -0.00016 0.01132 -0.00057 0.01280 -0.00065 0.03537 0.03583 -0.03819 0.03311 0.13484 0.00000 -0.00001 -0.00000 -0.02897 -0.02851 -0.00004 -0.00023 0.00059 -0.00041 -0.00005 0.01091 -0.00001 -0.00000 -0.00001 -0.00000 0.00140 -0.00001 0.00003 -0.00005 -0.00351 -0.00345 -25.26034 -0.29366 -0.67529 -0.83587 -0.70491 3.65605 -2.54809 4.13608 -2.92734 39.75704 40.28117 -42.93722 47.49456 -81.74209 0.00140 -0.01123 -0.01327 -9.36104 -9.21081 -0.04640 -0.26392 -0.36038 0.24832 0.02838 -6.61629 -0.01671 -0.00438 -0.02329 -0.01256 1.56916 -0.04605 0.11780 -0.21794 -15.69428 -15.41024 -9.01352 -0.10478 -0.24096 -0.29826 -0.25153 1.30457 -0.90922 1.47586 -1.04455 14.18630 14.37332 -15.32107 16.94724 -29.16761 0.00050 -0.00401 -0.00473 -3.34025 -3.28665 -0.01656 -0.09417 -0.12859 0.08861 0.01013 -2.36086 -0.00596 -0.00156 -0.00831 -0.00448 0.55992 -0.01643 0.04203 -0.07776 -5.60011 -5.49876 -8.42594 -0.09795 -0.22525 -0.27882 -0.23513 1.21953 -0.84995 1.37965 -0.97645 13.26152 13.43635 -14.32232 15.84248 -27.26622 0.00047 -0.00374 -0.00442 -3.12251 -3.07240 -0.01548 -0.08803 -0.12021 0.08283 0.00947 -2.20696 -0.00557 -0.00146 -0.00777 -0.00419 0.52342 -0.01536 0.03929 -0.07270 -5.23505 -5.14030 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 0.012560 -0.004425 -0.003025 -0.000050 0.001785 -0.036044 -0.000584 -0.036962 -0.000578 -0.110222 -0.113660 0.022695 -0.067076 -0.639473 -0.000729 -0.000791 -0.000527 0.031576 0.035017 -0.000712 -0.000826 -0.002076 -0.001088 -0.000653 -0.011569 -0.000619 -0.000463 -0.000430 -0.000882 -0.001108 -0.001487 -0.000953 -0.002434 -0.014656 0.003366 0.011885 -0.005772 -0.005356 0.000947 -0.000978 -0.039436 0.002786 -0.044763 0.003367 -0.116415 -0.117667 -0.000657 -0.076081 -0.691318 0.001086 0.001393 0.000841 0.036262 0.026074 0.001923 0.000976 -0.000846 0.002258 0.001595 -0.006555 0.001374 0.001126 0.000898 0.001685 -0.003522 -0.001817 -0.001226 -0.003110 0.018078 -0.000985 -0.024444 0.010198 0.008381 -0.000897 -0.000807 0.075480 -0.002202 0.081725 -0.002789 0.226637 0.231328 -0.022038 0.143157 1.330791 -0.000357 -0.000602 -0.000314 -0.067838 -0.061091 -0.001211 -0.000150 0.002922 -0.001170 -0.000942 0.018124 -0.000755 -0.000663 -0.000467 -0.000803 0.004630 0.003303 0.002179 0.005544 -0.003421 -0.002381 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 0.003733 0.000606 0.000368 0.001614 -0.000528 -0.000221 -0.001846 -0.002486 -0.000363 -0.014551 -0.014829 0.020053 -0.002032 -0.062957 0.000396 -0.000019 -0.000087 0.007952 0.005050 -0.000105 -0.000557 -0.000211 0.000687 -0.000409 -0.002980 -0.000316 -0.000599 -0.000143 -0.000126 0.000929 0.000282 0.000101 0.000874 -0.005617 -0.016647 -0.005797 0.003147 0.002437 0.000027 -0.000605 0.022425 -0.000511 0.024402 -0.000546 0.076866 0.076810 -0.006565 0.045003 0.440028 -0.000043 0.000051 0.000058 -0.020051 -0.019603 -0.000034 0.000259 -0.000980 -0.000030 -0.000032 0.007454 -0.000127 -0.000180 -0.000066 -0.000163 -0.002359 -0.000978 0.000458 0.000008 0.001591 -0.003828 0.004440 -0.002126 -0.001974 -0.000114 0.000096 -0.012370 0.000909 -0.016162 0.000896 -0.044092 -0.048009 -0.000907 -0.031203 -0.280680 -0.001303 -0.001237 -0.000776 0.009892 0.012432 -0.000379 -0.002154 -0.002496 -0.000192 -0.000087 -0.015456 0.000535 0.000471 0.000356 0.001152 -0.001825 0.000225 -0.000728 -0.002628 0.004316 0.004052 0.1598 -0.1305 0.9785 -0.6278 0.7515 0.2027 0.7618 0.6467 -0.0382 -0.026 0.01 0.016 -3.487 1.337 2.15 -1.244 0.477 0.767 -1.163 0.446 0.717 1 C 13 -0.511 0.8358 0.2009 0.8376 0.5367 -0.1022 0.1933 -0.116 0.9743 -0.0067 -0.0044 0.0111 -0.893 -0.593 1.486 -0.319 -0.212 0.53 -0.298 -0.198 0.496 2 C 13 -0.2782 0.9438 0.1787 0.9413 0.305 -0.1451 0.1914 -0.1278 0.9732 -0.0058 -0.0033 0.0091 -0.783 -0.44 1.224 -0.28 -0.157 0.437 -0.261 -0.147 0.408 3 C 13 0.7781 -0.5808 -0.2393 0.207 -0.1225 0.9706 0.593 0.8048 -0.0249 -0.0013 -9.0E-4 0.0021 -0.674 -0.468 1.142 -0.24 -0.167 0.407 -0.225 -0.156 0.381 4 H 1 0.2024 0.9734 0.1077 0.1873 -0.1464 0.9713 0.9612 -0.1764 -0.2119 -0.0011 -9.0E-4 0.002 -0.575 -0.5 1.075 -0.205 -0.179 0.384 -0.192 -0.167 0.359 5 H 1 -0.6569 0.7267 0.2008 0.7303 0.6795 -0.07 0.1873 -0.1007 0.9771 -0.0427 -0.0384 0.0811 -1.645 -1.481 3.126 -0.587 -0.528 1.115 -0.549 -0.494 1.043 6 N 14 0.1596 -0.1152 0.9804 0.9022 0.4202 -0.0975 -0.4007 0.9001 0.171 -0.0024 -0.0014 0.0038 -1.276 -0.741 2.017 -0.455 -0.264 0.72 -0.426 -0.247 0.673 7 H 1 -0.1085 0.9836 0.1442 0.9754 0.1334 -0.1754 0.1918 -0.1216 0.9739 -0.0469 -0.0417 0.0885 -1.807 -1.608 3.415 -0.645 -0.574 1.219 -0.603 -0.536 1.139 8 N 14 0.1989 -0.1251 0.972 0.9742 0.1328 -0.1823 -0.1063 0.9832 0.1483 -0.003 -5.0E-4 0.0035 -1.609 -0.28 1.89 -0.574 -0.1 0.674 -0.537 -0.093 0.63 9 H 1 0.8423 0.5263 -0.1165 -0.4954 0.841 0.2173 0.2123 -0.1253 0.9691 -0.1299 -0.1192 0.2492 -17.437 -16.0 33.438 -6.222 -5.709 11.931 -5.816 -5.337 11.154 10 C 13 0.8685 0.481 -0.1199 -0.4501 0.8665 0.2156 0.2076 -0.1333 0.9691 -0.1325 -0.1219 0.2544 -17.777 -16.359 34.136 -6.343 -5.837 12.181 -5.93 -5.457 11.387 11 C 13 0.1985 -0.1372 0.9704 -0.4613 0.8605 0.2161 0.8647 0.4906 -0.1075 -0.0233 -0.0116 0.0349 -3.12 -1.561 4.682 -1.113 -0.557 1.671 -1.041 -0.521 1.562 12 C 13 -0.5064 0.8348 0.216 0.8395 0.5345 -0.0974 0.1967 -0.132 0.9715 -0.0829 -0.0736 0.1565 -14.198 -12.599 26.797 -5.066 -4.496 9.562 -4.736 -4.203 8.939 13 B 11 0.8626 0.4922 -0.1169 -0.4617 0.8603 0.216 0.2068 -0.1323 0.9694 -0.735 -0.728 1.463 53.185 52.677 -105.862 18.978 18.796 -37.774 17.741 17.571 -35.312 14 O 17 -0.3657 0.5096 0.7788 0.9206 0.075 0.3832 0.1369 0.8571 -0.4966 -0.0012 -7.0E-4 0.0019 -0.635 -0.381 1.016 -0.226 -0.136 0.362 -0.212 -0.127 0.339 15 H 1 -0.0936 0.4285 0.8987 0.9955 0.0531 0.0784 -0.0141 0.902 -0.4316 -0.0012 -8.0E-4 0.002 -0.161 -0.106 0.266 -0.057 -0.038 0.095 -0.054 -0.035 0.089 16 C 13 -0.0716 0.4442 0.893 0.9957 0.0847 0.0377 -0.0588 0.8919 -0.4484 -7.0E-4 -5.0E-4 0.0012 -0.376 -0.284 0.66 -0.134 -0.101 0.235 -0.125 -0.095 0.22 17 H 1 0.195 -0.1026 0.9754 0.7351 -0.6431 -0.2146 0.6493 0.7589 -0.05 -0.0729 0.0305 0.0424 -2.811 1.175 1.636 -1.003 0.419 0.584 -0.938 0.392 0.546 18 N 14 0.1939 -0.1405 0.9709 -0.1852 0.9667 0.1769 0.9634 0.2141 -0.1614 -0.0668 0.0274 0.0394 -2.577 1.056 1.52 -0.919 0.377 0.543 -0.859 0.352 0.507 19 N 14 0.0855 0.1206 0.989 0.9956 0.027 -0.0893 -0.0374 0.9923 -0.1177 -0.0013 -7.0E-4 0.002 -0.169 -0.096 0.265 -0.06 -0.034 0.094 -0.056 -0.032 0.088 20 C 13 0.1445 0.62 0.7712 0.9755 0.0414 -0.216 -0.1658 0.7835 -0.5988 -0.0018 -9.0E-4 0.0027 -0.246 -0.122 0.368 -0.088 -0.043 0.131 -0.082 -0.041 0.123 21 C 13 0.7257 0.5748 0.378 -0.6768 0.6953 0.242 -0.1237 -0.4315 0.8936 -0.0028 -0.0015 0.0043 0.199 0.109 -0.308 0.071 0.039 -0.11 0.066 0.036 -0.103 22 O 17 0.9659 -0.1996 -0.1647 0.1722 0.0205 0.9848 0.1932 0.9797 -0.0542 -0.0012 -0.0012 0.0024 0.089 0.085 -0.174 0.032 0.03 -0.062 0.03 0.028 -0.058 23 O 17 0.1923 0.0641 0.9793 0.966 0.1634 -0.2004 -0.1728 0.9845 -0.0305 -0.001 -7.0E-4 0.0017 0.069 0.052 -0.121 0.025 0.018 -0.043 0.023 0.017 -0.04 24 O 17 -0.4471 0.7629 0.4669 0.8713 0.4895 0.0345 0.2023 -0.4222 0.8836 -0.0143 -0.0129 0.0272 1.032 0.937 -1.969 0.368 0.334 -0.703 0.344 0.313 -0.657 25 O 17 0.216 -0.1957 0.9566 0.9643 0.1966 -0.1776 -0.1533 0.9608 0.2311 -9.0E-4 -7.0E-4 0.0016 -0.12 -0.089 0.208 -0.043 -0.032 0.074 -0.04 -0.03 0.07 26 C 13 0.229 -0.1646 0.9594 0.9224 0.3515 -0.1599 -0.3109 0.9216 0.2323 -8.0E-4 -7.0E-4 0.0014 -0.42 -0.352 0.772 -0.15 -0.126 0.275 -0.14 -0.117 0.257 27 H 1 0.2466 -0.2069 0.9468 0.9632 0.1605 -0.2158 -0.1073 0.9651 0.2389 -6.0E-4 -4.0E-4 0.001 -0.3 -0.234 0.534 -0.107 -0.084 0.191 -0.1 -0.078 0.178 28 H 1 0.2618 -0.3395 0.9034 0.9634 0.1484 -0.2233 -0.0583 0.9288 0.366 -0.0013 -9.0E-4 0.0021 -0.685 -0.461 1.145 -0.244 -0.164 0.409 -0.228 -0.154 0.382 29 H 1 -0.1861 0.9703 0.1545 0.9232 0.1189 0.3655 -0.3363 -0.2107 0.9179 -0.004 -0.0019 0.0059 -0.536 -0.258 0.794 -0.191 -0.092 0.283 -0.179 -0.086 0.265 30 C 13 -0.6091 0.7801 -0.1433 0.7698 0.6249 0.1297 -0.1907 0.0313 0.9811 -0.0021 -0.0014 0.0035 -1.109 -0.759 1.868 -0.396 -0.271 0.667 -0.37 -0.253 0.623 31 H 1 -0.3869 0.8935 0.2279 0.9132 0.4055 -0.0395 0.1277 -0.1928 0.9729 -0.0015 -9.0E-4 0.0024 -0.776 -0.495 1.272 -0.277 -0.177 0.454 -0.259 -0.165 0.424 32 H 1 -0.4242 0.8745 0.2352 0.9052 0.4019 0.1382 -0.0264 -0.2716 0.9621 -0.0042 -0.002 0.0063 -2.263 -1.091 3.354 -0.807 -0.389 1.197 -0.755 -0.364 1.119 33 H 1 0.9658 0.1824 -0.1845 0.2108 -0.1375 0.9678 -0.1512 0.9736 0.1713 -0.016 -0.0037 0.0197 -8.548 -1.968 10.516 -3.05 -0.702 3.752 -2.851 -0.656 3.508 34 H 1 -3.36105457e+00 -1.88552377e+00 7.05190444e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 6 6 6 1 1 7 1 7 1 6 6 6 5 8 1 6 1 7 7 6 6 8 8 8 8 6 1 1 1 6 1 1 1 1 1 -0.002123883 0.002563550 0.000120002 0.000056670 -0.002162135 0.000187161 0.001631805 -0.000582945 -0.000139558 -0.000050170 -0.000113936 0.000017086 0.000154982 -0.000008471 -0.000025815 0.002002664 0.000774454 -0.000189595 -0.002128678 -0.001731763 0.000120467 0.000156716 -0.001215951 0.000068779 -0.000064985 0.001929814 -0.000127164 -0.007712036 -0.017681101 0.001491352 0.019582885 0.002809476 -0.003331608 0.012852819 -0.016660602 0.000232931 -0.001943457 0.001985891 -0.000353360 -0.007782311 0.010292721 -0.000202777 -0.000112596 0.000042036 -0.000276623 0.000437691 0.000315562 -0.000212802 0.000091246 -0.000011702 0.000102778 0.002053852 -0.004237935 0.000598040 0.003234846 -0.002782002 0.000048015 -0.002578109 -0.006139967 -0.000662618 -0.003450109 -0.002637506 -0.000922914 0.001172924 0.001640619 0.000875195 0.002166222 0.003217850 0.001057029 0.000732847 0.004894629 -0.001784954 0.002113890 0.001619804 0.001317149 -0.002331138 -0.002719778 0.002126496 0.001452968 0.000770124 0.000024611 -0.000233043 0.000851273 -0.000545445 -0.000350443 -0.000705179 0.000128607 -0.000081589 0.000492451 -0.000630265 0.000114906 0.000095470 -0.000446079 0.000440602 -0.000096939 0.000469114 0.000137313 -0.000693297 -0.000533690 -0.023489967 0.002764946 0.002777304 0.003844666 0.023120536 -0.001376849 0.023489967 0.005104383 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7773 0.7768 0.7764 0.7761 0.7766 0.7766 0.7770 0.7767 0.7768 0.7768 0.7768 0.7768 0.7768 0.7768 0.7768 0.7768 0.7768 0.7768 0.7768 open 1 1 1 -1046.53204384658 -1046.53204518936 -0.000001342775 -1046.53204526498 -0.000000075624 -1046.53204527106 -0.000000006082 -1046.53204527370 -0.000000002637 -1046.53204527391 -0.000000000207 -1046.53204527401 -0.000000000097 -1046.53204527406 -0.000000000051 -1046.53204527408 -0.000000000028 -1046.53204527409 -0.000000000008 -1046.53204527411 -0.000000000021 -1046.53204527410 0.000000000009 -1046.53204527 12 0.7768 1.037015679563e+03 -5.953443847841e+03 2.114825234939e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572558032 LenY= 1572409366 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. 0.7768 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H N H N H C C C B O H C H N N C C O O O O C H H H C H H H H H 13 13 13 1 1 14 1 14 1 13 13 13 11 17 1 13 1 14 14 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 -0.02199 -0.00012 -0.00063 -0.00019 -0.00015 0.01085 -0.00055 0.01246 -0.00063 0.03597 0.03568 -0.03954 0.03231 0.14449 -0.00000 -0.00005 -0.00000 -0.02835 -0.02831 -0.00003 -0.00021 0.00067 -0.00035 -0.00005 0.00730 -0.00013 0.00000 -0.00001 0.00000 0.00109 0.00004 -0.00002 -0.00008 -0.00353 -0.00354 -24.72109 -0.13919 -0.71127 -0.84785 -0.66470 3.50711 -2.45703 4.02723 -2.83607 40.43295 40.11128 -44.44813 46.33872 -87.59148 -0.00249 -0.05665 -0.00509 -9.15980 -9.14865 -0.03470 -0.23761 -0.40370 0.21010 0.02775 -4.42283 -0.14218 0.01474 -0.03225 0.01896 1.22993 0.19279 -0.06796 -0.34131 -15.76345 -15.81104 -8.82110 -0.04967 -0.25380 -0.30254 -0.23718 1.25142 -0.87673 1.43702 -1.01198 14.42748 14.31270 -15.86020 16.53481 -31.25482 -0.00089 -0.02021 -0.00182 -3.26844 -3.26447 -0.01238 -0.08478 -0.14405 0.07497 0.00990 -1.57817 -0.05073 0.00526 -0.01151 0.00677 0.43887 0.06879 -0.02425 -0.12179 -5.62479 -5.64177 -8.24607 -0.04643 -0.23725 -0.28281 -0.22172 1.16985 -0.81958 1.34334 -0.94601 13.48698 13.37968 -14.82630 15.45693 -29.21737 -0.00083 -0.01890 -0.00170 -3.05538 -3.05166 -0.01158 -0.07926 -0.13466 0.07008 0.00926 -1.47530 -0.04743 0.00492 -0.01076 0.00633 0.41026 0.06431 -0.02267 -0.11385 -5.25812 -5.27399 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 0.012446 -0.004773 -0.002823 -0.000184 0.001773 -0.035072 -0.000371 -0.035682 -0.000392 -0.117972 -0.115482 0.023902 -0.067244 -0.711795 -0.000672 -0.000716 -0.000491 0.031927 0.037209 -0.000704 -0.000700 -0.002272 -0.001104 -0.000673 -0.008828 -0.000694 -0.000515 -0.000499 -0.001102 -0.001180 -0.001281 -0.000940 -0.002463 -0.012794 0.006547 0.012442 -0.005833 -0.005097 0.001049 -0.000969 -0.037462 0.002509 -0.043804 0.003209 -0.120067 -0.118700 0.004323 -0.075294 -0.766221 0.001119 0.001372 0.000888 0.036773 0.029156 0.001944 0.001106 -0.000145 0.002324 0.001677 -0.003773 0.001416 0.001158 0.000951 0.001964 -0.002983 -0.001757 -0.001126 -0.003006 0.017142 -0.002648 -0.024888 0.010607 0.007920 -0.000865 -0.000804 0.072535 -0.002138 0.079487 -0.002817 0.238039 0.234182 -0.028225 0.142538 1.478016 -0.000446 -0.000656 -0.000397 -0.068699 -0.066366 -0.001240 -0.000406 0.002417 -0.001220 -0.001004 0.012601 -0.000722 -0.000643 -0.000452 -0.000862 0.004163 0.003037 0.002066 0.005469 -0.004348 -0.003899 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 0.003682 0.000655 0.000511 0.001560 -0.000400 -0.000161 -0.001890 -0.001884 -0.000382 -0.008907 -0.010084 0.020925 0.000457 -0.036025 0.000218 -0.000138 -0.000173 0.007188 0.005114 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0.576 -0.0824 0.1773 -0.1104 0.978 -0.0068 -0.0046 0.0114 -0.909 -0.619 1.528 -0.324 -0.221 0.545 -0.303 -0.207 0.51 2 C 13 -0.3216 0.9335 0.1584 0.9243 0.3459 -0.1615 0.2056 -0.0945 0.9741 -0.0055 -0.0031 0.0086 -0.74 -0.411 1.151 -0.264 -0.147 0.411 -0.247 -0.137 0.384 3 C 13 0.8071 -0.5519 -0.2099 0.181 -0.107 0.9776 0.562 0.827 -0.0135 -0.0013 -8.0E-4 0.0021 -0.674 -0.452 1.126 -0.241 -0.161 0.402 -0.225 -0.151 0.376 4 H 1 0.1343 0.9903 -0.0365 0.2 0.009 0.9798 0.9706 -0.1389 -0.1968 -0.001 -9.0E-4 0.0019 -0.547 -0.488 1.035 -0.195 -0.174 0.369 -0.183 -0.163 0.345 5 H 1 -0.6837 0.702 0.1992 0.7081 0.7043 -0.0517 0.1766 -0.1057 0.9786 -0.0408 -0.0367 0.0775 -1.574 -1.416 2.99 -0.562 -0.505 1.067 -0.525 -0.472 0.997 6 N 14 0.1652 -0.1031 0.9808 0.8823 0.4599 -0.1003 -0.4408 0.8819 0.167 -0.0023 -0.0013 0.0036 -1.234 -0.692 1.926 -0.44 -0.247 0.687 -0.412 -0.231 0.643 7 H 1 -0.1446 0.9803 0.1345 0.97 0.1673 -0.1766 0.1956 -0.1049 0.9751 -0.0454 -0.0404 0.0858 -1.751 -1.558 3.309 -0.625 -0.556 1.181 -0.584 -0.52 1.104 8 N 14 0.1698 -0.0934 0.981 0.9786 0.1333 -0.1567 -0.1162 0.9867 0.114 -0.003 -4.0E-4 0.0033 -1.581 -0.196 1.777 -0.564 -0.07 0.634 -0.527 -0.065 0.593 9 H 1 0.8331 0.5463 -0.0862 -0.5323 0.8343 0.1435 0.1503 -0.0737 0.9859 -0.1295 -0.1189 0.2484 -17.381 -15.953 33.334 -6.202 -5.693 11.894 -5.798 -5.322 11.119 10 C 13 0.8459 0.5237 -0.1013 -0.5055 0.8476 0.1615 0.1704 -0.0854 0.9817 -0.1292 -0.1184 0.2476 -17.333 -15.891 33.224 -6.185 -5.67 11.855 -5.782 -5.301 11.082 11 C 13 0.1366 -0.0343 0.99 -0.5219 0.847 0.1013 0.842 0.5305 -0.0978 -0.0291 -0.0088 0.0379 -3.901 -1.178 5.079 -1.392 -0.42 1.812 -1.301 -0.393 1.694 12 C 13 -0.5361 0.8253 0.1776 0.8267 0.5558 -0.0873 0.1708 -0.1 0.9802 -0.0806 -0.071 0.1516 -13.798 -12.15 25.949 -4.924 -4.336 9.259 -4.603 -4.053 8.656 13 B 11 0.845 0.5237 -0.1088 -0.5051 0.8482 0.1595 0.1758 -0.0799 0.9812 -0.7863 -0.7793 1.5655 56.894 56.387 -113.28 20.301 20.12 -40.421 18.978 18.809 -37.786 14 O 17 -0.3209 0.4461 0.8355 0.9437 0.0761 0.3218 0.08 0.8917 -0.4455 -0.001 -6.0E-4 0.0017 -0.542 -0.346 0.889 -0.194 -0.124 0.317 -0.181 -0.116 0.296 15 H 1 -0.0734 0.3841 0.9204 0.9953 0.0871 0.043 -0.0636 0.9192 -0.3886 -0.0011 -7.0E-4 0.0018 -0.147 -0.097 0.245 -0.053 -0.035 0.087 -0.049 -0.032 0.082 16 C 13 -0.055 0.3847 0.9214 0.992 0.1259 0.0067 -0.1134 0.9144 -0.3886 -7.0E-4 -5.0E-4 0.0012 -0.362 -0.274 0.636 -0.129 -0.098 0.227 -0.121 -0.091 0.212 17 H 1 0.1682 -0.0922 0.9814 0.7706 -0.6085 -0.1892 0.6147 0.7882 -0.0313 -0.0725 0.0305 0.042 -2.796 1.176 1.621 -0.998 0.419 0.578 -0.933 0.392 0.541 18 N 14 0.1906 -0.1262 0.9735 -0.21 0.9635 0.166 0.9589 0.2361 -0.1571 -0.072 0.0301 0.0419 -2.777 1.162 1.615 -0.991 0.415 0.576 -0.926 0.388 0.539 19 N 14 0.0854 0.0888 0.9924 0.9942 0.0573 -0.0907 -0.0649 0.9944 -0.0834 -0.0013 -7.0E-4 0.002 -0.17 -0.095 0.265 -0.061 -0.034 0.095 -0.057 -0.032 0.089 20 C 13 0.0977 0.5764 0.8113 0.9827 0.0729 -0.1701 -0.1572 0.8139 -0.5593 -0.0018 -8.0E-4 0.0026 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1.55061 1.56515 1.58897 1.59570 1.60234 1.61146 1.63021 1.64392 1.64783 1.66496 1.67107 1.67233 1.69312 1.70608 1.72559 1.74226 1.74749 1.77479 1.77620 1.79963 1.81545 1.83134 1.83381 1.84568 1.84971 1.86384 1.87005 1.87650 1.88094 1.88955 1.90014 1.90813 1.92455 1.93686 1.94589 1.95403 1.96213 1.97499 1.98061 1.98465 1.99151 2.00571 2.01480 2.01602 2.02128 2.04339 2.06024 2.06853 2.07681 2.08917 2.09041 2.10691 2.10859 2.12098 2.14396 2.17597 2.21369 2.24225 2.25564 2.26514 2.27092 2.28190 2.29113 2.30075 2.33327 2.36409 2.36782 2.39625 2.40944 2.41229 2.41478 2.43180 2.43607 2.47049 2.47527 2.49251 2.53719 2.54959 2.55157 2.56651 2.57872 2.59360 2.60961 2.61616 2.67645 2.69683 2.72496 2.73397 2.73755 2.75345 2.75719 2.76336 2.77289 2.79179 2.79546 2.80452 2.81733 2.83019 2.83409 2.87157 2.87635 2.89642 2.90372 2.90639 2.92632 2.93514 2.95735 2.96026 2.96621 2.97579 3.00005 3.01075 3.03648 3.05834 3.06487 3.07722 3.11973 3.13997 3.15038 3.19006 3.20997 3.25529 3.25778 3.26178 3.27354 3.29395 3.31332 3.34307 3.46612 3.52759 3.53065 3.54220 3.58922 3.65217 3.69710 3.72078 3.72345 3.76091 3.77169 3.78182 2-A. -3.39651553e+00 -1.84143555e+00 5.58678813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6331 -4.6805 1.4200 9.9224 -109.1288 -124.2476 -114.6188 -13.6578 -3.9794 7.3175 6.8696 -8.2492 1.3796 -13.6578 -3.9794 7.3175 -151.6076 -79.1967 10.2811 -38.6276 -39.2835 -4.7185 20.4025 -13.4261 26.6406 21.0050 -2566.5332 -2769.8300 -1184.4389 -149.0777 -63.9041 -173.9463 48.6436 -13.4981 60.7767 -994.5176 -731.3981 -626.1674 89.1153 25.2849 -35.1519 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1046.5320453 0.776813 0. 0.750431 6.098E-9 7.709E-6 -6.9574225,7.1720582,-0.2146358,10.1494579,-4.1663417,-1.8764039 C01 [X(C11H14B1N4O5)] 2.043861 -3.321434 0.1733009 0.000013067 -0.000004366 -0.000007184 0.000004701 -0.000001826 0.000004403 -0.000003037 -0.000001380 -0.000000332 0.000000066 -0.000000004 -0.000000962 0.000001180 -0.000000261 -0.000000367 -0.000020019 0.000005958 -0.000002441 0.000026872 0.000006084 0.000003475 -0.000004401 -0.000001611 0.000005974 0.000001969 -0.000002103 -0.000000449 -0.000010517 0.000002705 -0.000003951 0.000006530 0.000011473 -0.000000165 -0.000008027 0.000015232 -0.000002172 0.000002575 0.000006965 0.000006139 0.000009224 -0.000014454 0.000002901 0.000001339 0.000001616 0.000002526 -0.000012583 -0.000004218 -0.000003515 -0.000001348 0.000005424 -0.000000832 0.000005390 -0.000012493 0.000001143 0.000000926 -0.000009317 -0.000003054 -0.000003559 0.000033330 -0.000003082 -0.000003572 0.000004672 -0.000003078 0.000003290 -0.000006390 0.000001894 -0.000011889 -0.000020462 -0.000006158 0.000011261 -0.000021036 0.000007514 0.000010339 -0.000001236 0.000006498 0.000005146 0.000004193 -0.000002119 -0.000003707 -0.000000363 0.000000325 -0.000003684 -0.000002146 0.000000792 -0.000003345 0.000000656 -0.000000031 -0.000012411 0.000000836 0.000000354 -0.000000032 0.000000702 -0.000004556 0.000000660 -0.000000814 0.000000409 0.000000933 0.000001461 0.000001963 -0.000010289 -0.000005360 -0.000000893 0.000006953 0.000008533 -0.000000968 278.9525 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,18,19,14;26,30,16,20,21,23,22,24,25/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3BO1HCHN2N2C3C3O1O1OOCHHHCHHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s10s13;s11s13;s16;s16;s21;s20;s20;s21;s24;s26;s26;s26;s25;s30;s30;s30;s11;s10;/rC:.1637,-2.2181,-.5796;1.6778,-3.8498,-.5756;.4473,-4.4332,-.4905;2.6687,-4.2919,-.6039;.1584,-5.4775,-.4298;1.4726,-2.4919,-.6296;2.1953,-1.7473,-.6923;-.4597,-3.4029,-.4953;-1.478,-3.4236,-.4529;-.7921,1.4366,-.644;-2.8017,-.0028,-.5589;-2.2534,1.3529,-.6193;-.6565,-.8647,-.5984;-2.9782,2.3634,-.6369;2.8128,-.7094,1.7448;2.6267,.3493,1.5368;3.3698,.9677,2.0611;.0005,.3991,-.6435;-2.0684,-1.0816,-.5413;2.8071,.5828,.0529;1.2604,.7632,2.056;.9191,1.8936,2.2569;3.093,-.299,-.7345;2.7115,1.8476,-.2799;.4989,-.3074,2.2992;2.713,2.1433,-1.6718;2.5805,3.2272,-1.7496;3.6621,1.8366,-2.1328;1.8786,1.6132,-2.1518;-.8251,-.0392,2.7427;-1.3353,-1.0071,2.7864;-.8115,.4355,3.7345;-1.3407,.6282,2.0382;-3.9017,-.0678,-.5234;-.3739,2.4562,-.6443; Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.02 99 C1[X(C11H14BN4O5)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.9525 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,18,19,14;26,30,16,20,21,23,22,24,25/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3BO1HCHN2N2C3C3O1O1OOCHHHCHHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s10s13;s11s13;s16;s16;s21;s20;s20;s21;s24;s26;s26;s26;s25;s30;s30;s30;s11;s10;/rC:.1637,-2.2181,-.5796;1.6778,-3.8498,-.5756;.4473,-4.4332,-.4905;2.6687,-4.2919,-.6039;.1584,-5.4775,-.4298;1.4726,-2.4919,-.6296;2.1953,-1.7473,-.6923;-.4597,-3.4029,-.4953;-1.478,-3.4236,-.4529;-.7921,1.4366,-.644;-2.8017,-.0028,-.5589;-2.2534,1.3529,-.6193;-.6565,-.8647,-.5984;-2.9782,2.3634,-.6369;2.8128,-.7094,1.7448;2.6267,.3493,1.5368;3.3698,.9677,2.0611;.0005,.3991,-.6435;-2.0684,-1.0816,-.5413;2.8071,.5828,.0529;1.2604,.7632,2.056;.9191,1.8936,2.2569;3.093,-.299,-.7345;2.7115,1.8476,-.2799;.4989,-.3074,2.2992;2.713,2.1433,-1.6718;2.5805,3.2272,-1.7496;3.6621,1.8366,-2.1328;1.8786,1.6132,-2.1518;-.8251,-.0392,2.7427;-1.3353,-1.0071,2.7864;-.8115,.4355,3.7345;-1.3407,.6282,2.0382;-3.9017,-.0678,-.5234;-.3739,2.4562,-.6443; 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 12 11 16 1 12 1 14 14 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 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 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 3 0 1 0 1 2 2 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 2.7500000 5.6000000 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 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "19_a_2COOMe.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 13 13 15 16 16 16 20 20 21 21 24 25 26 26 26 30 30 30 6 8 13 3 4 6 5 8 7 23 9 12 18 35 12 19 34 14 18 19 16 17 20 21 23 24 22 25 26 30 27 28 29 31 32 33 1.3382 1.3414 1.5827 1.3645 1.0854 1.3744 1.0852 1.3727 1.0395 1.7045 1.0194 1.4639 1.3057 1.102 1.4636 1.3046 1.1025 1.2437 1.4251 1.4296 1.0949 1.0998 1.5129 1.5191 1.2163 1.3113 1.1978 1.336 1.4229 1.4218 1.0947 1.0988 1.0989 1.0951 1.0996 1.0989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 18 12 12 19 10 10 11 1 1 18 15 15 15 17 17 20 10 11 16 16 23 16 16 22 7 20 21 24 24 24 27 27 28 25 25 25 31 31 32 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 16 16 16 18 19 20 20 20 21 21 21 23 24 25 26 26 26 26 26 26 30 30 30 30 30 30 8 13 13 4 6 6 5 8 8 2 7 7 3 9 9 18 35 35 19 34 34 11 14 14 18 19 19 17 20 21 20 21 21 13 13 23 24 24 22 25 25 20 26 30 27 28 29 28 29 29 31 32 33 32 33 33 106.0334 132.9533 121.013 130.5974 106.8751 122.5273 130.9236 105.9425 123.1338 110.2844 122.3906 127.3231 110.8646 118.996 130.1378 124.0918 115.5811 120.3175 123.7808 115.4482 120.7705 115.3163 122.3443 122.3367 121.3207 112.4295 126.2404 109.7708 108.3799 110.5716 107.4705 106.955 113.6056 115.1404 115.408 123.4393 112.8998 123.5122 124.7991 110.8866 124.2853 118.4374 116.6524 115.8697 105.9702 110.6918 109.0408 110.5537 110.7712 109.749 106.2334 110.5676 110.5794 110.5665 110.1067 108.7781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A57 A58 6 6 7 7 23 23 10 10 -1 -2 167.6295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.1485 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 8 8 13 13 6 6 13 13 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 18 18 35 35 12 35 19 19 34 34 12 34 1 19 1 18 15 15 17 17 21 21 15 15 17 17 20 20 16 24 16 23 16 22 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 24 24 24 25 25 25 6 6 6 6 8 8 8 8 13 13 13 13 3 3 3 3 6 6 6 6 8 8 8 8 23 23 12 12 12 12 18 18 12 12 12 12 19 19 18 18 19 19 20 20 20 20 20 20 21 21 21 21 21 21 23 23 24 24 25 25 26 26 26 30 30 30 2 7 2 7 3 9 3 9 18 19 18 19 5 8 5 8 1 7 1 7 1 9 1 9 20 20 11 14 11 14 13 13 10 14 10 14 13 13 10 10 11 11 23 24 23 24 23 24 22 25 22 25 22 25 7 7 26 26 30 30 27 28 29 31 32 33 -0.0668 -179.6039 179.7329 0.1958 0.0417 -179.5351 -179.7873 0.6359 -1.8573 179.1905 177.9182 -1.034 0.052 -179.864 179.877 -0.039 0.0672 179.5756 179.9096 -0.582 -0.0011 179.5148 -179.9254 -0.4095 45.6156 -132.0524 1.4793 -179.1078 -177.3939 2.019 -0.8125 178.0101 -0.7029 179.8842 179.0325 -0.3805 -0.5711 179.707 -179.4782 -0.6791 -179.7398 1.37 0.9304 -174.7702 119.5018 -56.1988 -122.3872 61.9121 161.3978 -16.7074 41.9167 -136.1885 -76.4913 105.4035 49.0769 -135.6742 -172.9252 11.3777 -177.6934 4.1898 177.4602 -62.6421 58.1858 173.9493 -66.0478 54.4923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00200 0.00379 0.00474 0.00713 0.00772 0.00906 0.01054 0.01227 0.01242 0.01598 0.01851 0.02061 0.02082 0.02301 0.02487 0.02881 0.03064 0.03265 0.03494 0.03618 0.03896 0.04019 0.04053 0.04607 0.04892 0.05495 0.05672 0.05944 0.08065 0.08160 0.08224 0.08294 0.08405 0.09159 0.10184 0.10542 0.10591 0.10791 0.11216 0.12879 0.13278 0.13367 0.14919 0.15687 0.16325 0.18075 0.18695 0.18966 0.19237 0.19244 0.19412 0.21176 0.21415 0.21765 0.23397 0.23567 0.23771 0.23996 0.25331 0.26178 0.26481 0.27404 0.27895 0.29978 0.33932 0.34454 0.34557 0.34670 0.34773 0.34880 0.34998 0.35328 0.35754 0.35789 0.36004 0.36466 0.36786 0.37466 0.38404 0.38583 0.39268 0.39509 0.39576 0.40711 0.42773 0.46070 0.46814 0.49365 0.49542 0.51886 0.54845 0.59605 0.66023 0.71457 0.86297 0.96264 1.02925 1.15235 Angle between quadratic step and forces= 78.03 degrees. 1 2 3 0.00109172 0.00000136 0.00000000 0.00000122 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.52883 2.53487 2.99080 2.57849 2.05110 2.59724 2.05065 2.59399 1.96437 3.22103 1.92647 2.76637 2.46736 2.08246 2.76574 2.46532 2.08348 2.35021 2.69298 2.70156 2.06901 2.07836 2.85901 2.87065 2.29843 2.47807 2.26346 2.52476 2.68896 2.68690 2.06873 2.07650 2.07669 2.06935 2.07798 2.07660 1.85063 2.32047 2.11208 2.27936 1.86532 2.13850 2.28505 1.84905 2.14909 1.92483 2.13612 2.22221 1.93495 2.07687 2.27133 2.16581 2.01727 2.09994 2.16038 2.01495 2.10784 2.01265 2.13531 2.13518 2.11745 1.96227 2.20331 1.91586 1.89159 1.92984 1.87571 1.86672 1.98279 2.00958 2.01425 2.15442 1.97047 2.15569 2.17815 1.93534 2.16919 2.06712 2.03597 2.02231 1.84953 1.93194 1.90312 1.92953 1.93332 1.91548 1.85412 1.92977 1.92998 1.92975 1.92172 1.89854 2.92569 3.10928 -0.00117 -3.13468 3.13693 0.00342 0.00073 -3.13348 -3.13788 0.01110 -0.03242 3.12746 3.10526 -0.01805 0.00091 -3.13922 3.13945 -0.00068 0.00117 3.13419 3.14001 -0.01016 -0.00002 3.13312 -3.14029 -0.00715 0.79614 -2.30475 0.02582 -3.12602 -3.09611 0.03524 -0.01418 3.10686 -0.01227 3.13957 3.12471 -0.00664 -0.00997 3.13648 -3.13249 -0.01185 -3.13705 0.02391 0.01624 -3.05032 2.08570 -0.98085 -2.13606 1.08057 2.81692 -0.29160 0.73158 -2.37694 -1.33503 1.83964 0.85655 -2.36796 -3.01811 0.19858 -3.10133 0.07313 3.09727 -1.09331 1.01553 3.03599 -1.15275 0.95107 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 -0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00002 0.00002 0.00006 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00007 -0.00064 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00005 -0.00001 -0.00000 0.00002 0.00004 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00011 -0.00011 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00004 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00002 -0.00000 0.00010 -0.00007 -0.00003 0.00006 0.00003 -0.00001 -0.00003 -0.00007 0.00002 0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00003 0.00041 0.00004 0.00006 -0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00000 -0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00003 -0.00054 0.00033 0.00001 0.00013 -0.00015 -0.00003 -0.00003 0.00000 0.00011 0.00014 0.00009 0.00017 -0.00009 -0.00000 0.00002 0.00004 -0.00004 -0.00002 0.00001 -0.00011 -0.00005 -0.00017 0.00003 -0.00000 0.00005 0.00001 0.00036 0.00025 -0.00021 -0.00023 -0.00017 -0.00019 0.00007 0.00004 0.00015 0.00017 0.00015 0.00017 0.00003 0.00003 0.00023 0.00014 -0.00027 -0.00018 0.00089 0.00093 0.00096 0.00100 0.00087 0.00091 -0.00096 -0.00096 -0.00099 -0.00099 -0.00093 -0.00092 -0.00039 -0.00043 0.00015 0.00019 0.00021 0.00021 0.00011 0.00017 0.00014 -0.00273 -0.00278 -0.00275 -0.00002 0.00002 0.00006 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00007 -0.00064 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00005 -0.00001 -0.00000 0.00002 0.00004 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00011 -0.00011 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00004 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00002 -0.00000 0.00010 -0.00007 -0.00003 0.00006 0.00003 -0.00001 -0.00003 -0.00007 0.00002 0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00003 0.00041 0.00004 0.00006 -0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00000 -0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00003 -0.00054 0.00033 0.00001 0.00013 -0.00015 -0.00003 -0.00003 0.00000 0.00011 0.00014 0.00009 0.00017 -0.00009 -0.00000 0.00002 0.00004 -0.00004 -0.00002 0.00001 -0.00011 -0.00005 -0.00017 0.00003 -0.00000 0.00005 0.00001 0.00036 0.00025 -0.00021 -0.00023 -0.00017 -0.00019 0.00007 0.00004 0.00015 0.00017 0.00015 0.00017 0.00003 0.00003 0.00023 0.00014 -0.00027 -0.00018 0.00089 0.00093 0.00096 0.00100 0.00087 0.00091 -0.00096 -0.00096 -0.00099 -0.00099 -0.00093 -0.00092 -0.00039 -0.00043 0.00015 0.00019 0.00021 0.00021 0.00011 0.00017 0.00014 -0.00273 -0.00278 -0.00275 2.52882 2.53489 2.99086 2.57849 2.05110 2.59725 2.05065 2.59398 1.96444 3.22039 1.92647 2.76636 2.46738 2.08249 2.76575 2.46533 2.08351 2.35018 2.69297 2.70158 2.06901 2.07835 2.85903 2.87066 2.29845 2.47802 2.26345 2.52475 2.68898 2.68694 2.06873 2.07648 2.07669 2.06935 2.07799 2.07658 1.85063 2.32059 2.11196 2.27935 1.86533 2.13850 2.28505 1.84904 2.14910 1.92482 2.13616 2.22217 1.93495 2.07687 2.27133 2.16581 2.01730 2.09991 2.16040 2.01498 2.10780 2.01263 2.13533 2.13518 2.11754 1.96220 2.20328 1.91592 1.89161 1.92983 1.87569 1.86665 1.98281 2.00961 2.01426 2.15445 1.97043 2.15571 2.17811 1.93535 2.16921 2.06753 2.03601 2.02237 1.84952 1.93194 1.90308 1.92958 1.93331 1.91548 1.85412 1.92971 1.93002 1.92974 1.92173 1.89856 2.92515 3.10961 -0.00116 -3.13455 3.13678 0.00338 0.00070 -3.13347 -3.13777 0.01124 -0.03232 3.12764 3.10517 -0.01805 0.00093 -3.13918 3.13941 -0.00071 0.00118 3.13407 3.13997 -0.01033 0.00001 3.13312 -3.14024 -0.00714 0.79650 -2.30450 0.02561 -3.12625 -3.09628 0.03505 -0.01411 3.10690 -0.01212 3.13974 3.12485 -0.00647 -0.00994 3.13651 -3.13226 -0.01172 -3.13732 0.02373 0.01713 -3.04939 2.08666 -0.97986 -2.13519 1.08148 2.81596 -0.29256 0.73059 -2.37793 -1.33595 1.83871 0.85616 -2.36839 -3.01796 0.19876 -3.10113 0.07334 3.09738 -1.09314 1.01568 3.03326 -1.15553 0.94832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.007720 0.001092 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.064244e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 385 A 364 A 364 623 385 77 76 1755.0992612644 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 -0.0283731994 0.000000 2.225985 0.000000 2.234991 1.364477 0.000000 3.252111 1.085395 2.228759 0.000000 3.262805 2.231413 1.085158 2.781626 0.000000 1.338200 1.374403 2.199897 2.161323 3.268169 0.000000 2.088466 2.168410 3.210999 2.589806 4.258183 1.039501 0.000000 1.341393 2.185169 1.372679 3.254024 2.165689 2.140489 3.135033 0.000000 2.040678 3.186837 2.174319 4.239322 2.626180 3.099284 4.044779 1.019445 0.000000 3.778219 5.835393 6.001272 6.692918 6.982427 4.534603 4.366260 4.853202 4.912088 0.000000 3.701541 5.904704 5.494488 6.951495 6.225010 4.946733 5.294369 4.129123 3.669482 2.473333 0.000000 4.312307 6.521079 6.386683 7.489395 7.246132 5.354043 5.422839 5.084308 4.841844 1.463900 1.463566 0.000000 1.582663 3.789520 3.736928 4.775219 4.687246 2.679909 2.986691 2.547902 2.691466 2.305765 2.312180 2.732803 0.000000 5.555615 7.764403 7.612465 8.728193 8.447489 6.586620 6.607982 6.293876 5.981078 2.374409 2.374023 1.243677 3.976460 0.000000 3.833555 4.066220 4.945569 4.286154 5.874396 3.257416 2.719863 4.793903 5.532372 4.827725 6.109666 5.958872 4.189288 6.974942 0.000000 4.139641 4.795287 5.633124 5.111251 6.626519 3.754633 3.090375 5.266276 5.919608 4.198365 5.829467 5.428744 4.100216 6.340047 1.094872 0.000000 5.234649 5.746566 6.649933 5.937743 7.619543 4.775745 4.041246 6.348388 7.007485 4.985930 6.774491 6.241329 5.161559 7.037409 1.795266 1.099819 0.000000 2.623065 4.568491 4.855359 5.396875 5.882568 3.244236 3.070223 3.832584 4.103063 1.305672 2.832103 2.447552 1.425065 3.568082 3.852440 3.413613 4.357809 0.000000 2.505026 4.658093 4.190992 5.722715 4.928912 3.812522 4.317936 2.824572 2.416808 2.825091 1.304592 2.442797 1.429605 3.564430 5.402810 5.330072 6.367624 2.546244 0.000000 3.902929 4.617206 5.570004 4.920742 6.631432 3.420599 2.521723 5.182484 5.888061 3.764179 5.672333 5.162719 3.809971 6.092278 2.128921 1.512925 2.120760 2.897521 5.185931 0.000000 4.127562 5.327178 5.843648 5.883186 6.807251 4.225254 3.837883 5.179156 5.596615 3.457798 4.891288 4.455555 3.656501 5.270509 2.162218 1.519085 2.119352 3.001179 4.607618 2.537160 0.000000 5.051909 6.448619 6.913689 7.035974 7.882180 5.279228 4.856110 6.126006 6.431258 3.398838 5.036763 4.316223 4.271171 4.876872 3.259394 2.412274 2.627105 3.389592 5.060335 3.184314 1.197770 0.000000 3.505426 3.825760 4.914417 4.017542 5.960007 2.728638 1.704497 4.723652 5.544065 4.256164 5.904723 5.596994 3.794383 6.630039 2.528557 2.407548 3.081600 3.171622 5.223976 1.216275 3.503342 4.298975 0.000000 4.807400 5.797980 6.679825 6.148227 7.758713 4.526399 3.655112 6.137604 6.735512 3.546353 5.822057 5.001006 4.336025 5.724139 3.263129 2.356382 2.586150 3.095106 5.612121 1.311336 2.956044 3.106417 2.227131 0.000000 3.471337 4.711964 4.980708 5.386265 5.855987 3.781241 3.728218 4.279031 4.603557 3.656582 4.376673 4.341591 3.168801 5.276747 2.413055 2.353675 3.150333 3.067038 3.906269 3.341524 1.336044 2.241111 3.991532 4.023808 0.000000 5.168502 6.179815 7.055436 6.523333 8.132905 4.910106 4.045215 6.496872 7.073876 3.720418 6.021232 5.137860 4.642549 5.788696 4.452029 3.677049 3.968383 3.384823 5.877026 2.327743 4.232164 4.326043 2.643393 1.422935 5.164905 0.000000 6.071300 7.230243 8.050924 7.606364 9.131202 5.932031 5.100123 7.400867 7.898403 3.975272 6.388858 5.306318 5.342874 5.734374 5.268900 4.368604 4.500022 3.984672 6.452713 3.208257 4.721950 4.537686 3.704970 2.019985 5.763555 1.094725 0.000000 5.575988 6.220686 7.234800 6.393944 8.286806 5.078250 4.131646 6.864525 7.543974 4.713454 6.902198 6.125191 5.319892 6.827063 4.715821 4.092676 4.292956 4.206133 6.624727 2.660876 4.946379 5.176539 2.615279 2.082577 5.851890 1.098834 1.802918 0.000000 4.482344 5.689351 6.431751 6.155497 7.496763 4.396951 3.677363 5.776836 6.286618 3.072038 5.201270 4.414724 3.870322 5.142580 4.631449 3.970225 4.515445 2.697432 5.043226 2.604707 4.337098 4.520584 2.672068 2.062208 5.040154 1.098937 1.805371 1.797543 0.000000 4.094232 5.638830 5.601819 6.441409 6.372345 4.761060 4.882541 4.683260 4.700258 3.694399 3.848219 3.909086 3.445668 4.672246 3.831317 3.676915 4.367561 3.512808 3.662972 4.562280 2.337603 2.648331 5.244960 5.020271 1.421846 6.063697 6.515169 6.886475 5.830612 0.000000 3.878510 5.335020 5.064964 6.189953 5.706018 4.664533 5.011359 4.156442 4.043832 4.246661 3.788107 4.243941 3.455071 5.077216 4.287183 4.370178 5.154026 3.940253 3.408297 5.211429 3.225642 3.711685 5.701548 5.824747 2.022699 6.796206 7.337389 7.566938 6.448277 1.095054 0.000000 5.157869 6.567897 6.568077 7.299423 7.296891 5.729946 5.779423 5.722612 5.733312 4.491535 4.752491 4.677222 4.526404 5.246016 4.290147 4.081508 4.535127 4.452813 4.707878 5.164326 2.686556 2.702703 5.979689 5.524597 2.080710 6.675836 7.026729 7.510118 6.578177 1.099619 1.803974 0.000000 4.149360 5.999642 5.933750 6.874815 6.754053 4.976627 5.059778 4.841961 4.758293 2.854552 3.045904 2.901809 3.106171 3.584474 4.373381 4.008631 4.722796 3.007096 3.179160 4.598627 2.604629 2.599163 5.310836 4.824973 2.080295 5.700127 6.039654 6.624582 5.374925 1.098889 1.798345 1.787364 0.000000 4.599388 6.740713 6.162138 7.811496 6.764434 5.896681 6.326306 4.792824 4.140102 3.456484 1.102530 2.178148 3.342455 2.603146 7.116208 6.858434 7.786360 3.931874 2.095055 6.764862 5.830194 5.900625 7.001715 6.889270 5.233545 7.068343 7.374190 7.964139 6.236090 4.487094 4.292260 5.285126 3.688517 0.000000 4.705548 6.631721 6.939898 7.402412 7.954379 5.281402 4.926664 5.861579 5.985581 1.101990 3.456559 2.179567 3.333180 2.605968 5.087557 4.266067 4.852866 2.090883 3.924044 3.756882 3.581712 3.225670 4.429284 3.165840 4.130723 3.268423 3.247235 4.346149 2.838506 4.231032 4.968671 4.842347 3.386974 4.339406 0.000000 C11H14BN4O5(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 0 278.9525 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,18,19,14;26,30,16,20,21,23,22,24,25/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3BO1HCHN2N2C3C3O1O1OOCHHHCHHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s10s13;s11s13;s16;s16;s21;s20;s20;s21;s24;s26;s26;s26;s25;s30;s30;s30;s11;s10;/rC:-2.0404,.4129,-.3622;-3.7561,-.9951,-.193;-4.2342,.262,.0374;-4.2657,-1.9534,-.2048;-5.2362,.6107,.2651;-2.409,-.8714,-.4359;-1.7333,-1.6337,-.6428;-3.1545,1.1022,-.0742;-3.0979,2.1157,.0209;1.625,1.1433,-.9159;.3562,3.2294,-.5213;1.6477,2.603,-.8072;-.6498,1.1476,-.5393;2.6932,3.2638,-.9374;-.4023,-2.4565,1.5818;.626,-2.3242,1.2299;1.2599,-3.1337,1.6205;.5456,.4176,-.8019;-.7574,2.5644,-.3815;.6313,-2.4311,-.2792;1.2043,-1.019,1.7494;2.3728,-.7607,1.7985;-.3721,-2.6151,-.9415;1.8388,-2.3943,-.7892;.2353,-.2085,2.1844;1.931,-2.3322,-2.2077;2.9991,-2.2625,-2.4374;1.496,-3.2317,-2.6649;1.397,-1.4398,-2.563;.656,1.068,2.6484;-.2578,1.6335,2.8589;1.2658,.9668,3.5578;1.2497,1.5819,1.8797;.3737,4.3274,-.4226;2.6023,.6636,-1.0866; 0.3350792 0.3123839 0.2281516 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= 383 383 383 383 383 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -1046.53204527412 -1046.53204527 1 0.7768 1.037015679072e+03 -5.953443845748e+03 2.114825233337e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572558032 LenY= 1572409366 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. 0.7768 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= 4.40D-14 1.00D-09 XBig12= 2.33D+02 7.45D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.40D-14 1.00D-09 XBig12= 4.46D+01 1.17D+00. 105 vectors produced by pass 2 Test12= 4.40D-14 1.00D-09 XBig12= 1.88D+00 2.64D-01. 105 vectors produced by pass 3 Test12= 4.40D-14 1.00D-09 XBig12= 3.94D-02 2.53D-02. 105 vectors produced by pass 4 Test12= 4.40D-14 1.00D-09 XBig12= 4.34D-04 3.18D-03. 105 vectors produced by pass 5 Test12= 4.40D-14 1.00D-09 XBig12= 4.82D-06 2.40D-04. 105 vectors produced by pass 6 Test12= 4.40D-14 1.00D-09 XBig12= 4.82D-08 1.85D-05. 75 vectors produced by pass 7 Test12= 4.40D-14 1.00D-09 XBig12= 4.08D-10 1.49D-06. 19 vectors produced by pass 8 Test12= 4.40D-14 1.00D-09 XBig12= 3.35D-12 1.53D-07. 3 vectors produced by pass 9 Test12= 4.40D-14 1.00D-09 XBig12= 3.20D-14 1.38D-08. 2 vectors produced by pass 10 Test12= 4.40D-14 1.00D-09 XBig12= 3.73D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 834 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.504 24.221 181.952 -15.070 5.167 115.489 239.976 24.713 196.792 -13.664 6.444 128.344 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 C B O H C H N N C C O O O O C H H H C H H H H H 13 13 13 1 1 14 1 14 1 13 13 13 11 17 1 13 1 14 14 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 -0.02199 -0.00012 -0.00063 -0.00019 -0.00015 0.01085 -0.00055 0.01246 -0.00063 0.03597 0.03568 -0.03954 0.03231 0.14449 -0.00000 -0.00005 -0.00000 -0.02835 -0.02831 -0.00003 -0.00021 0.00067 -0.00035 -0.00005 0.00730 -0.00013 0.00000 -0.00001 0.00000 0.00109 0.00004 -0.00002 -0.00008 -0.00353 -0.00354 -24.72112 -0.13919 -0.71127 -0.84785 -0.66470 3.50712 -2.45703 4.02724 -2.83608 40.43292 40.11132 -44.44808 46.33877 -87.59137 -0.00249 -0.05665 -0.00509 -9.15981 -9.14866 -0.03470 -0.23761 -0.40370 0.21011 0.02775 -4.42283 -0.14218 0.01474 -0.03225 0.01896 1.22993 0.19279 -0.06796 -0.34131 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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) 0 2-A -1046.5320453 0.776813 0. 0.750431 1.616E-9 7.708E-6 0.2696029 0.2899995 -1046.2420457 -1046.2411016 -1046.3141207 -6.9574206,7.1720576,-0.214637,10.1494538,-4.1663425,-1.8764045 C01 [X(C11H14B1N4O5)] 2.0438608 -3.3214335 0.1733007 0.4605184 -0.0465187 0.0100027 -0.1371708 0.4647926 0.0104683 -0.0187936 0.0081997 0.1299117 0.0794104 -0.1110676 -0.0179471 0.3120805 -0.025747 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AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,18,19,14;26,30,16,20,21,23,22,24,25/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3BO1HCHN2N2C3C3O1O1OOCHHHCHHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s10s13;s11s13;s16;s16;s21;s20;s20;s21;s24;s26;s26;s26;s25;s30;s30;s30;s11;s10;/rC:.1637,-2.2181,-.5796;1.6778,-3.8498,-.5756;.4473,-4.4332,-.4905;2.6687,-4.2919,-.6039;.1584,-5.4775,-.4298;1.4726,-2.4919,-.6296;2.1953,-1.7473,-.6923;-.4597,-3.4029,-.4953;-1.478,-3.4236,-.4529;-.7921,1.4366,-.644;-2.8017,-.0028,-.5589;-2.2534,1.3529,-.6193;-.6565,-.8647,-.5984;-2.9782,2.3634,-.6369;2.8128,-.7094,1.7448;2.6267,.3493,1.5368;3.3698,.9677,2.0611;.0005,.3991,-.6435;-2.0684,-1.0816,-.5413;2.8071,.5828,.0529;1.2604,.7632,2.056;.9191,1.8936,2.2569;3.093,-.299,-.7345;2.7115,1.8476,-.2799;.4989,-.3074,2.2992;2.713,2.1433,-1.6718;2.5805,3.2272,-1.7496;3.6621,1.8366,-2.1328;1.8786,1.6132,-2.1518;-.8251,-.0392,2.7427;-1.3353,-1.0071,2.7864;-.8115,.4355,3.7345;-1.3407,.6282,2.0382;-3.9017,-.0678,-.5234;-.3739,2.4562,-.6443; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C11H14BN4O5)] 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 0 278.9525 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,18,19,14;26,30,16,20,21,23,22,24,25/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3BO1HCHN2N2C3C3O1O1OOCHHHCHHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s10s13;s11s13;s16;s16;s21;s20;s20;s21;s24;s26;s26;s26;s25;s30;s30;s30;s11;s10;/rC:.1637,-2.2181,-.5796;1.6778,-3.8498,-.5756;.4473,-4.4332,-.4905;2.6687,-4.2919,-.6039;.1584,-5.4775,-.4298;1.4726,-2.4919,-.6296;2.1953,-1.7473,-.6923;-.4597,-3.4029,-.4953;-1.478,-3.4236,-.4529;-.7921,1.4366,-.644;-2.8017,-.0028,-.5589;-2.2534,1.3529,-.6193;-.6565,-.8647,-.5984;-2.9782,2.3634,-.6369;2.8128,-.7094,1.7448;2.6267,.3493,1.5368;3.3698,.9677,2.0611;.0005,.3991,-.6435;-2.0684,-1.0816,-.5413;2.8071,.5828,.0529;1.2604,.7632,2.056;.9191,1.8936,2.2569;3.093,-.299,-.7345;2.7115,1.8476,-.2799;.4989,-.3074,2.2992;2.713,2.1433,-1.6718;2.5805,3.2272,-1.7496;3.6621,1.8366,-2.1328;1.8786,1.6132,-2.1518;-.8251,-.0392,2.7427;-1.3353,-1.0071,2.7864;-.8115,.4355,3.7345;-1.3407,.6282,2.0382;-3.9017,-.0678,-.5234;-.3739,2.4562,-.6443; chk=19_a_2COOMe.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 12 11 16 1 12 1 14 14 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 11.0093053 15.9949146 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 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 3 0 1 0 1 2 2 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 2.7500000 5.6000000 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 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "19_a_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 966 A 847 A 847 1309 966 77 76 1755.0992612644 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 -0.0283731994 0.000000 2.225985 0.000000 2.234991 1.364477 0.000000 3.252111 1.085395 2.228759 0.000000 3.262805 2.231413 1.085158 2.781626 0.000000 1.338200 1.374403 2.199897 2.161323 3.268169 0.000000 2.088466 2.168410 3.210999 2.589806 4.258183 1.039501 0.000000 1.341393 2.185169 1.372679 3.254024 2.165689 2.140489 3.135033 0.000000 2.040678 3.186837 2.174319 4.239322 2.626180 3.099284 4.044779 1.019445 0.000000 3.778219 5.835393 6.001272 6.692918 6.982427 4.534603 4.366260 4.853202 4.912088 0.000000 3.701541 5.904704 5.494488 6.951495 6.225010 4.946733 5.294369 4.129123 3.669482 2.473333 0.000000 4.312307 6.521079 6.386683 7.489395 7.246132 5.354043 5.422839 5.084308 4.841844 1.463900 1.463566 0.000000 1.582663 3.789520 3.736928 4.775219 4.687246 2.679909 2.986691 2.547902 2.691466 2.305765 2.312180 2.732803 0.000000 5.555615 7.764403 7.612465 8.728193 8.447489 6.586620 6.607982 6.293876 5.981078 2.374409 2.374023 1.243677 3.976460 0.000000 3.833555 4.066220 4.945569 4.286154 5.874396 3.257416 2.719863 4.793903 5.532372 4.827725 6.109666 5.958872 4.189288 6.974942 0.000000 4.139641 4.795287 5.633124 5.111251 6.626519 3.754633 3.090375 5.266276 5.919608 4.198365 5.829467 5.428744 4.100216 6.340047 1.094872 0.000000 5.234649 5.746566 6.649933 5.937743 7.619543 4.775745 4.041246 6.348388 7.007485 4.985930 6.774491 6.241329 5.161559 7.037409 1.795266 1.099819 0.000000 2.623065 4.568491 4.855359 5.396875 5.882568 3.244236 3.070223 3.832584 4.103063 1.305672 2.832103 2.447552 1.425065 3.568082 3.852440 3.413613 4.357809 0.000000 2.505026 4.658093 4.190992 5.722715 4.928912 3.812522 4.317936 2.824572 2.416808 2.825091 1.304592 2.442797 1.429605 3.564430 5.402810 5.330072 6.367624 2.546244 0.000000 3.902929 4.617206 5.570004 4.920742 6.631432 3.420599 2.521723 5.182484 5.888061 3.764179 5.672333 5.162719 3.809971 6.092278 2.128921 1.512925 2.120760 2.897521 5.185931 0.000000 4.127562 5.327178 5.843648 5.883186 6.807251 4.225254 3.837883 5.179156 5.596615 3.457798 4.891288 4.455555 3.656501 5.270509 2.162218 1.519085 2.119352 3.001179 4.607618 2.537160 0.000000 5.051909 6.448619 6.913689 7.035974 7.882180 5.279228 4.856110 6.126006 6.431258 3.398838 5.036763 4.316223 4.271171 4.876872 3.259394 2.412274 2.627105 3.389592 5.060335 3.184314 1.197770 0.000000 3.505426 3.825760 4.914417 4.017542 5.960007 2.728638 1.704497 4.723652 5.544065 4.256164 5.904723 5.596994 3.794383 6.630039 2.528557 2.407548 3.081600 3.171622 5.223976 1.216275 3.503342 4.298975 0.000000 4.807400 5.797980 6.679825 6.148227 7.758713 4.526399 3.655112 6.137604 6.735512 3.546353 5.822057 5.001006 4.336025 5.724139 3.263129 2.356382 2.586150 3.095106 5.612121 1.311336 2.956044 3.106417 2.227131 0.000000 3.471337 4.711964 4.980708 5.386265 5.855987 3.781241 3.728218 4.279031 4.603557 3.656582 4.376673 4.341591 3.168801 5.276747 2.413055 2.353675 3.150333 3.067038 3.906269 3.341524 1.336044 2.241111 3.991532 4.023808 0.000000 5.168502 6.179815 7.055436 6.523333 8.132905 4.910106 4.045215 6.496872 7.073876 3.720418 6.021232 5.137860 4.642549 5.788696 4.452029 3.677049 3.968383 3.384823 5.877026 2.327743 4.232164 4.326043 2.643393 1.422935 5.164905 0.000000 6.071300 7.230243 8.050924 7.606364 9.131202 5.932031 5.100123 7.400867 7.898403 3.975272 6.388858 5.306318 5.342874 5.734374 5.268900 4.368604 4.500022 3.984672 6.452713 3.208257 4.721950 4.537686 3.704970 2.019985 5.763555 1.094725 0.000000 5.575988 6.220686 7.234800 6.393944 8.286806 5.078250 4.131646 6.864525 7.543974 4.713454 6.902198 6.125191 5.319892 6.827063 4.715821 4.092676 4.292956 4.206133 6.624727 2.660876 4.946379 5.176539 2.615279 2.082577 5.851890 1.098834 1.802918 0.000000 4.482344 5.689351 6.431751 6.155497 7.496763 4.396951 3.677363 5.776836 6.286618 3.072038 5.201270 4.414724 3.870322 5.142580 4.631449 3.970225 4.515445 2.697432 5.043226 2.604707 4.337098 4.520584 2.672068 2.062208 5.040154 1.098937 1.805371 1.797543 0.000000 4.094232 5.638830 5.601819 6.441409 6.372345 4.761060 4.882541 4.683260 4.700258 3.694399 3.848219 3.909086 3.445668 4.672246 3.831317 3.676915 4.367561 3.512808 3.662972 4.562280 2.337603 2.648331 5.244960 5.020271 1.421846 6.063697 6.515169 6.886475 5.830612 0.000000 3.878510 5.335020 5.064964 6.189953 5.706018 4.664533 5.011359 4.156442 4.043832 4.246661 3.788107 4.243941 3.455071 5.077216 4.287183 4.370178 5.154026 3.940253 3.408297 5.211429 3.225642 3.711685 5.701548 5.824747 2.022699 6.796206 7.337389 7.566938 6.448277 1.095054 0.000000 5.157869 6.567897 6.568077 7.299423 7.296891 5.729946 5.779423 5.722612 5.733312 4.491535 4.752491 4.677222 4.526404 5.246016 4.290147 4.081508 4.535127 4.452813 4.707878 5.164326 2.686556 2.702703 5.979689 5.524597 2.080710 6.675836 7.026729 7.510118 6.578177 1.099619 1.803974 0.000000 4.149360 5.999642 5.933750 6.874815 6.754053 4.976627 5.059778 4.841961 4.758293 2.854552 3.045904 2.901809 3.106171 3.584474 4.373381 4.008631 4.722796 3.007096 3.179160 4.598627 2.604629 2.599163 5.310836 4.824973 2.080295 5.700127 6.039654 6.624582 5.374925 1.098889 1.798345 1.787364 0.000000 4.599388 6.740713 6.162138 7.811496 6.764434 5.896681 6.326306 4.792824 4.140102 3.456484 1.102530 2.178148 3.342455 2.603146 7.116208 6.858434 7.786360 3.931874 2.095055 6.764862 5.830194 5.900625 7.001715 6.889270 5.233545 7.068343 7.374190 7.964139 6.236090 4.487094 4.292260 5.285126 3.688517 0.000000 4.705548 6.631721 6.939898 7.402412 7.954379 5.281402 4.926664 5.861579 5.985581 1.101990 3.456559 2.179567 3.333180 2.605968 5.087557 4.266067 4.852866 2.090883 3.924044 3.756882 3.581712 3.225670 4.429284 3.165840 4.130723 3.268423 3.247235 4.346149 2.838506 4.231032 4.968671 4.842347 3.386974 4.339406 0.000000 C11H14BN4O5(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 0 278.9525 AuxInfo=1/0/N:2,3,10,11,12,1,13,6,8,18,19,14;26,30,16,20,21,23,22,24,25/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3C3BO1HCHN2N2C3C3O1O1OOCHHHCHHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s1;s12;;s15;s16;s10s13;s11s13;s16;s16;s21;s20;s20;s21;s24;s26;s26;s26;s25;s30;s30;s30;s11;s10;/rC:-2.0404,.4129,-.3622;-3.7561,-.9951,-.193;-4.2342,.262,.0374;-4.2657,-1.9534,-.2048;-5.2362,.6107,.2651;-2.409,-.8714,-.4359;-1.7333,-1.6337,-.6428;-3.1545,1.1022,-.0742;-3.0979,2.1157,.0209;1.625,1.1433,-.9159;.3562,3.2294,-.5213;1.6477,2.603,-.8072;-.6498,1.1476,-.5393;2.6932,3.2638,-.9374;-.4023,-2.4565,1.5818;.626,-2.3242,1.2299;1.2599,-3.1337,1.6205;.5456,.4176,-.8019;-.7574,2.5644,-.3815;.6313,-2.4311,-.2792;1.2043,-1.019,1.7494;2.3728,-.7607,1.7985;-.3721,-2.6151,-.9415;1.8388,-2.3943,-.7892;.2353,-.2085,2.1844;1.931,-2.3322,-2.2077;2.9991,-2.2625,-2.4374;1.496,-3.2317,-2.6649;1.397,-1.4398,-2.563;.656,1.068,2.6484;-.2578,1.6335,2.8589;1.2658,.9668,3.5578;1.2497,1.5819,1.8797;.3737,4.3274,-.4226;2.6023,.6636,-1.0866; 0.3350792 0.3123839 0.2281516 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= 955 955 955 955 955 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -1047.15631119197 -1047.42228015568 -0.265968963708 -1047.69739991903 -0.275119763347 -1047.69777527325 -0.000375354221 -1047.69784317434 -0.000067901097 -1047.69787428987 -0.000031115530 -1047.69787695695 -0.000002667077 -1047.69787841733 -0.000001460380 -1047.69787897451 -0.000000557176 -1047.69787916671 -0.000000192200 -1047.69787921546 -0.000000048750 -1047.69787922598 -0.000000010523 -1047.69787922871 -0.000000002732 -1047.69787922958 -0.000000000864 -1047.69787922984 -0.000000000262 -1047.69787922983 0.000000000003 -1047.69787923 16 0.7743 1.042825160632e+03 -5.961150755505e+03 2.115556827579e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570977082 LenY= 1570042960 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. 0.7743 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 C B O H C H N N C C O O O O C H H H C H H H H H 13 13 13 1 1 14 1 14 1 13 13 13 11 17 1 13 1 14 14 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 -0.01508 -0.00091 -0.00117 -0.00021 -0.00016 0.00453 -0.00054 0.00553 -0.00063 0.00830 0.00836 -0.02719 0.00912 0.04571 -0.00000 -0.00003 -0.00000 -0.01398 -0.01426 -0.00003 -0.00014 0.00039 -0.00028 -0.00003 0.00505 -0.00010 0.00000 -0.00001 0.00000 0.00062 0.00004 -0.00002 -0.00010 -0.00340 -0.00339 -16.95191 -1.01817 -1.31835 -0.95742 -0.71434 1.46365 -2.43065 1.78829 -2.82531 9.33533 9.40319 -30.56395 13.08267 -27.70784 -0.00529 -0.03359 -0.00581 -4.51633 -4.60896 -0.03258 -0.16237 -0.23388 0.17148 0.01904 -3.05870 -0.10840 0.02137 -0.03268 0.00445 0.69939 0.16366 -0.10825 -0.44266 -15.19737 -15.15747 -6.04886 -0.36331 -0.47042 -0.34163 -0.25490 0.52227 -0.86732 0.63811 -1.00814 3.33108 3.35529 -10.90598 4.66822 -9.88685 -0.00189 -0.01199 -0.00207 -1.61154 -1.64459 -0.01162 -0.05794 -0.08346 0.06119 0.00680 -1.09142 -0.03868 0.00763 -0.01166 0.00159 0.24956 0.05840 -0.03863 -0.15795 -5.42280 -5.40856 -5.65455 -0.33962 -0.43975 -0.31936 -0.23828 0.48822 -0.81078 0.59651 -0.94242 3.11393 3.13657 -10.19504 4.36391 -9.24234 -0.00176 -0.01121 -0.00194 -1.50649 -1.53738 -0.01087 -0.05416 -0.07802 0.05720 0.00635 -1.02027 -0.03616 0.00713 -0.01090 0.00148 0.23329 0.05459 -0.03611 -0.14766 -5.06930 -5.05599 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 0.013213 -0.005301 -0.002902 -0.000308 0.001701 -0.036677 -0.000379 -0.037799 -0.000235 -0.119208 -0.116927 0.013430 -0.069083 -0.729749 -0.000691 -0.000753 -0.000498 0.025756 0.031819 -0.000753 -0.000737 -0.002189 -0.001101 -0.000663 -0.009265 -0.000676 -0.000494 -0.000504 -0.001092 -0.001195 -0.001327 -0.000942 -0.002599 -0.013000 0.006261 0.013558 -0.006414 -0.005163 0.001073 -0.000985 -0.039319 0.002425 -0.046304 0.003010 -0.120329 -0.120640 -0.005287 -0.076654 -0.784748 0.001136 0.001416 0.000897 0.031623 0.022934 0.002029 0.001087 -0.000156 0.002282 0.001674 -0.003831 0.001394 0.001135 0.000957 0.001931 -0.003113 -0.001792 -0.001131 -0.003141 0.017018 -0.002694 -0.026770 0.011715 0.008065 -0.000765 -0.000717 0.075996 -0.002045 0.084103 -0.002775 0.239537 0.237567 -0.008143 0.145736 1.514497 -0.000445 -0.000663 -0.000399 -0.057379 -0.054754 -0.001276 -0.000350 0.002344 -0.001180 -0.001010 0.013096 -0.000718 -0.000641 -0.000452 -0.000839 0.004307 0.003119 0.002073 0.005740 -0.004018 -0.003567 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 0.003763 0.000621 0.000535 0.001570 -0.000438 -0.000255 -0.001759 -0.001945 -0.000322 -0.009064 -0.010584 0.018737 -0.000303 -0.037176 0.000223 -0.000151 -0.000188 0.006877 0.004187 -0.000214 -0.000525 -0.000098 0.000417 -0.000567 -0.002765 -0.000312 -0.000732 -0.000189 -0.000126 0.001016 0.000220 0.000098 0.001089 -0.005435 -0.015253 -0.006634 0.003319 0.002516 0.000094 -0.000519 0.021269 -0.000491 0.025493 -0.000496 0.055484 0.063188 -0.001008 0.039019 0.414041 0.000012 0.000100 0.000090 -0.014334 -0.017581 -0.000030 0.000275 -0.000679 0.000077 -0.000062 0.006093 -0.000244 -0.000306 -0.000118 -0.000268 -0.001978 -0.000911 0.000426 -0.000211 0.001083 -0.002697 0.004365 -0.002250 -0.001465 -0.000092 0.000080 -0.013017 0.000782 -0.014327 0.000617 -0.026483 -0.030546 -0.003701 -0.023540 -0.185887 -0.001079 -0.001071 -0.000674 0.008299 0.010581 -0.000285 -0.002024 -0.003257 0.000045 0.000017 -0.013562 0.000902 0.000729 0.000580 0.001773 -0.002302 -0.000203 -0.000859 -0.002892 0.002883 0.002417 0.1666 -0.1167 0.9791 -0.6746 0.7107 0.1995 0.7191 0.6938 -0.0396 -0.0284 0.0112 0.0172 -3.814 1.504 2.309 -1.361 0.537 0.824 -1.272 0.502 0.77 1 C 13 -0.5519 0.8116 0.1917 0.8147 0.5738 -0.0835 0.1778 -0.1101 0.9779 -0.0074 -0.0052 0.0126 -0.989 -0.698 1.687 -0.353 -0.249 0.602 -0.33 -0.233 0.563 2 C 13 -0.333 0.9291 0.1608 0.9201 0.3575 -0.16 0.2061 -0.0947 0.9739 -0.0056 -0.0031 0.0087 -0.753 -0.42 1.173 -0.269 -0.15 0.418 -0.251 -0.14 0.391 3 C 13 0.8174 -0.5355 -0.2123 0.1826 -0.1087 0.9772 0.5463 0.8375 -0.0089 -0.0014 -7.0E-4 0.0021 -0.726 -0.393 1.119 -0.259 -0.14 0.399 -0.242 -0.131 0.373 4 H 1 0.1589 0.9872 0.0098 0.1944 -0.041 0.9801 0.968 -0.1538 -0.1984 -0.0011 -8.0E-4 0.0019 -0.563 -0.439 1.002 -0.201 -0.157 0.357 -0.188 -0.147 0.334 5 H 1 -0.6712 0.7142 0.1986 0.7199 0.6919 -0.055 0.1767 -0.106 0.9785 -0.0427 -0.0385 0.0812 -1.647 -1.487 3.134 -0.588 -0.531 1.118 -0.549 -0.496 1.045 6 N 14 0.1642 -0.1031 0.981 0.8871 0.4504 -0.1012 -0.4314 0.8869 0.1654 -0.0022 -0.0012 0.0034 -1.179 -0.649 1.828 -0.421 -0.232 0.652 -0.393 -0.217 0.61 7 H 1 -0.1525 0.979 0.1356 0.9689 0.1752 -0.1749 0.195 -0.1047 0.9752 -0.048 -0.0428 0.0907 -1.851 -1.649 3.5 -0.66 -0.588 1.249 -0.617 -0.55 1.167 8 N 14 0.1703 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3.18542 3.19741 3.20055 3.20703 3.20736 3.21248 3.22374 3.23673 3.23810 3.24210 3.25200 3.25392 3.26688 3.27362 3.29032 3.29414 3.29920 3.30798 3.31592 3.32692 3.32977 3.33455 3.34628 3.35157 3.35477 3.36963 3.37490 3.38002 3.38506 3.38554 3.39000 3.40473 3.41202 3.42304 3.42780 3.43709 3.44275 3.44804 3.45717 3.46121 3.47792 3.48170 3.48424 3.49380 3.49775 3.50213 3.50904 3.51635 3.52100 3.53638 3.54662 3.54937 3.55526 3.55940 3.56604 3.57238 3.58221 3.59913 3.60505 3.61330 3.62219 3.62469 3.63546 3.64614 3.65014 3.65498 3.66025 3.67116 3.68645 3.69014 3.69713 3.70477 3.71167 3.71629 3.73121 3.73758 3.74338 3.75112 3.76525 3.77332 3.78323 3.78678 3.80994 3.81342 3.82026 3.82430 3.83472 3.84110 3.85323 3.86497 3.87055 3.89759 3.90083 3.91155 3.91946 3.92215 3.92538 3.92992 3.94755 3.95065 3.95332 3.95911 3.96796 3.97717 3.98937 3.99503 4.00143 4.01330 4.02680 4.03518 4.04720 4.04984 4.05978 4.06851 4.08425 4.08658 4.09927 4.11249 4.11863 4.12876 4.13273 4.13776 4.14598 4.15567 4.16482 4.16900 4.18665 4.19189 4.20449 4.21299 4.22112 4.23191 4.23513 4.23853 4.25177 4.25273 4.28383 4.29417 4.30513 4.30981 4.32575 4.33003 4.34349 4.34711 4.34803 4.35940 4.36305 4.38087 4.38640 4.39162 4.39756 4.40486 4.43541 4.43969 4.45485 4.45970 4.46213 4.48363 4.52606 4.53851 4.54231 4.55750 4.56672 4.57748 4.59649 4.59723 4.61027 4.63256 4.64985 4.65447 4.66155 4.66691 4.70185 4.70778 4.71926 4.73614 4.75789 4.76406 4.78011 4.79252 4.80873 4.81718 4.83139 4.85186 4.86285 4.86634 4.87443 4.88452 4.88996 4.90806 4.92116 4.92330 4.93677 4.94312 4.94733 4.96505 4.98285 4.99117 4.99968 5.00634 5.02537 5.03213 5.03977 5.05083 5.05725 5.07403 5.07995 5.08981 5.09564 5.11126 5.13183 5.14373 5.15264 5.16840 5.18811 5.19498 5.20598 5.20966 5.21788 5.23886 5.24876 5.25792 5.26510 5.27455 5.28288 5.29377 5.29795 5.29846 5.31268 5.31876 5.32397 5.32911 5.33599 5.34686 5.35103 5.37729 5.39127 5.40122 5.42452 5.42938 5.43717 5.44008 5.45370 5.46438 5.47846 5.48030 5.49771 5.51063 5.53897 5.54555 5.55586 5.57088 5.57523 5.61096 5.61826 5.62059 5.63571 5.64480 5.64982 5.65572 5.66620 5.67773 5.68709 5.70227 5.71729 5.72752 5.73869 5.73952 5.74914 5.75041 5.77661 5.77945 5.78227 5.78911 5.80548 5.82667 5.90954 5.91852 5.93743 5.94755 5.96724 6.02811 6.04529 6.05831 6.11895 6.16135 6.19715 6.23861 6.24331 6.26057 6.27282 6.27751 6.32101 6.36394 6.37046 6.38261 6.40110 6.47343 6.48949 6.52198 6.54899 6.58117 6.59453 6.65899 6.67501 6.70118 6.76323 6.78667 6.80930 6.82300 6.87004 6.87775 6.92698 6.95035 6.95430 6.97016 6.99823 7.02174 7.04706 7.06339 7.07841 7.11480 7.16182 7.20805 7.25785 7.26786 7.27188 7.36745 7.47054 7.48517 7.56687 7.59553 16.15761 22.99427 23.23015 23.27743 23.28992 23.51349 23.53840 23.59296 23.60268 23.63643 23.71182 23.73810 32.57234 32.73341 33.04493 33.10724 44.11775 44.12283 44.18442 44.39768 44.44415 2-A. -8.7990 -4.9169 1.4787 10.1875 -110.3089 -125.5846 -115.9131 -14.3188 -4.0152 7.1181 6.9599 -8.3157 1.3557 -14.3188 -4.0152 7.1181 -157.1101 -82.7304 11.1003 -41.9400 -42.7016 -4.5068 18.6871 -14.3618 28.3280 21.4596 -2590.4485 -2809.0630 -1209.0438 -160.4357 -65.5756 -185.7625 46.9512 -11.6523 57.7496 -1013.5444 -744.1144 -637.7762 92.4703 28.8570 -36.4120 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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) GINC-BERON01 GRUFOR 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1047.6978792 S2=0.774278 S2-1=0. 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