Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 28-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 63 64 322 (5D, 7F) def2SVP 90 90 C1[X(C11H14B2N3O2)] C1[X(C11H14B2N3O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 227.7586 0 2 AuxInfo=1/0/N:3,2,4,1,5,20,22,24,12,18,19,6;13,29,16,26,28,27/E:(2,3)(4,5)(6,7)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3HC3HBHC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s20;s19;s22;s20s22;s24;s16;s26;s26;s27;s29;s29;s29;/rC:-1.5254,-1.3473,1.1317;-2.9071,-1.2939,1.1883;-3.6278,-1.1516,.0033;-2.9396,-1.0611,-1.2047;-1.556,-1.1172,-1.1961;-.8769,-1.267,-.0449;-4.7188,-1.1104,.022;-.8628,-1.4658,1.9929;-3.408,-1.3648,2.1539;-3.4657,-.9436,-2.1521;-.9175,-1.0547,-2.0808;.6802,-1.3645,-.0743;3.233,1.6583,-.1121;3.137,1.7635,-1.1954;4.242,1.5086,.2765;2.1822,1.6927,.7129;2.3594,1.5623,1.7853;1.2757,-1.5838,1.1925;1.2488,-1.2588,-1.3685;2.5848,-1.7064,1.177;3.0668,-1.8835,2.1572;2.5585,-1.3625,-1.4085;3.0215,-1.2765,-2.4101;3.4168,-1.5919,-.1316;4.6256,-1.6798,-.1557;.7042,1.8737,.3201;.3463,2.0268,-1.0559;-.1896,1.8873,1.2058;1.525,1.9784,-1.864;2.1864,2.7693,-1.5778;2.014,1.0368,-1.7255;1.2567,2.0928,-2.8935; /usr/local/CompChem/Gaussian/g16/g16 Output=10_adduct_COOMe_3.log chk=10_adduct_COOMe_3.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 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 14 14 12 1 12 1 11 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 2 2 0 1 0 1 3 1 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 13 16 16 18 19 19 20 20 22 22 22 24 26 26 27 29 29 29 2 6 8 3 9 4 7 5 10 6 11 12 18 19 14 15 16 17 26 20 22 31 21 24 23 24 31 25 27 28 29 30 31 32 1.3839 1.3459 1.0931 1.3943 1.0901 1.3933 1.0919 1.3847 1.09 1.345 1.0929 1.5604 1.4169 1.4176 1.0926 1.0915 1.3364 1.0947 1.54 1.3148 1.3143 2.4459 1.1066 1.555 1.1068 1.5555 2.4806 1.2122 1.43 1.2584 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 18 14 14 15 13 13 17 12 12 12 18 18 21 19 19 23 23 24 20 20 22 16 16 27 26 27 27 27 30 30 31 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 18 19 19 20 20 20 22 22 22 22 22 24 24 24 26 26 26 27 29 29 29 29 29 29 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 18 19 19 15 16 16 17 26 26 20 22 31 21 24 24 23 24 24 31 31 22 25 25 27 28 28 29 30 31 32 31 32 32 29 120.9691 125.2489 113.7784 119.0289 119.5065 121.4646 119.2209 120.3829 120.3962 119.0499 121.475 119.4747 120.9555 125.1977 113.8457 120.7697 119.574 119.653 114.348 114.3809 131.2395 116.5766 122.7128 120.7065 118.3167 126.8838 114.7889 114.9816 114.9368 109.1952 115.9869 122.397 121.6111 115.9946 122.4412 121.5642 84.319 111.6289 113.9817 123.0232 122.9942 119.8865 120.2269 119.8865 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 134.5741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 22 22 31 31 29 29 1 1 -1 -2 167.8891 estimate D2E/DX2|estimate D2E/DX2 188.3656 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 6 19 6 6 18 18 14 14 15 15 13 13 17 17 12 12 12 12 12 18 18 21 21 19 19 23 23 31 31 23 23 23 24 24 24 16 28 26 26 26 27 30 32 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 26 26 27 27 27 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 18 18 19 19 19 19 16 16 16 16 26 26 26 26 20 20 22 22 31 24 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 27 27 29 29 29 31 31 31 3 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 340 A 322 A 548 340 1266.1762899528 32 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 54 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00116 0.00248 0.00278 0.00379 0.00500 0.00755 0.01146 0.01213 0.01605 0.01771 0.01838 0.01953 0.01992 0.02162 0.02203 0.02233 0.02249 0.02319 0.02374 0.02400 0.02495 0.02633 0.02882 0.03121 0.03407 0.04839 0.05324 0.05984 0.06210 0.08027 0.10746 0.11687 0.14895 0.15384 0.15857 0.15987 0.15989 0.16000 0.16003 0.16018 0.16057 0.16397 0.16530 0.17036 0.17842 0.20287 0.21106 0.22002 0.22085 0.23462 0.23573 0.23823 0.25001 0.25303 0.26799 0.26876 0.26972 0.27451 0.28189 0.30469 0.32967 0.32979 0.34374 0.34465 0.34521 0.34591 0.34671 0.34778 0.34805 0.34813 0.36611 0.37317 0.37827 0.41120 0.41336 0.42888 0.43656 0.43975 0.44475 0.47144 0.48427 0.53362 0.53907 0.55247 0.58827 0.63207 0.64621 0.77411 1.17719 -2.09786278e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.61335 2.54480 2.06433 2.63145 2.05900 2.63416 2.06270 2.61166 2.05918 2.54649 2.06374 2.94639 2.68093 2.68053 2.06244 2.06458 2.52019 2.06570 2.82400 2.48270 2.48760 4.57740 2.09031 2.94065 2.09058 2.93659 5.66339 2.28872 2.53312 2.27720 2.67999 2.07886 2.07935 2.07461 2.11150 2.18023 1.99135 2.07753 2.08519 2.12015 2.08244 2.10056 2.10017 2.07688 2.12017 2.08600 2.11195 2.17880 1.99229 2.10585 2.08595 2.08968 1.99820 2.00123 2.28285 2.03743 2.15092 2.09470 2.08598 2.23209 1.95971 2.01164 2.00877 1.87843 2.02369 2.13685 2.12265 2.02265 2.13866 2.12181 1.51634 2.24651 1.98724 2.14873 2.14722 2.12006 2.09423 2.06888 2.17841 1.93996 1.95445 1.84810 1.92980 1.88686 1.90132 2.73860 3.15277 3.07510 -0.00785 -3.12299 3.11694 0.00180 -0.00993 3.06865 -3.13643 -0.05785 0.02006 -3.11645 3.13465 -0.00186 -0.01497 -3.13850 3.12155 -0.00198 -0.00263 -3.12475 3.12126 -0.00086 0.01527 -3.06318 3.13935 0.06090 0.05379 -3.04706 3.13296 0.03211 -3.06854 0.02414 3.07107 1.08901 -0.02153 -2.00360 -3.09660 -0.07568 0.02689 3.04782 0.61467 -2.53254 -2.64037 0.49560 3.13861 -0.00176 -3.13248 -0.00319 -0.89123 -0.01736 3.12241 3.12552 -0.01790 0.02011 -3.11965 -3.13447 0.00895 1.15468 -1.98509 3.06974 -1.06976 1.00657 -0.96857 1.17512 -3.03174 0.27194 -2.86412 -1.56093 0.60718 2.67723 0.72734 2.90111 -1.31091 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00057 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00008 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00003 0.00013 0.00010 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00047 0.00039 -0.00020 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00005 -0.00000 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3.06864 -3.13641 -0.05786 0.02007 -3.11644 3.13465 -0.00186 -0.01497 -3.13849 3.12154 -0.00197 -0.00262 -3.12474 3.12126 -0.00086 0.01525 -3.06317 3.13933 0.06091 0.05379 -3.04700 3.13294 0.03214 -3.06863 0.02398 3.07116 1.08886 -0.02138 -2.00368 -3.09664 -0.07564 0.02688 3.04788 0.61428 -2.53281 -2.64069 0.49540 3.13861 -0.00172 -3.13246 -0.00322 -0.89122 -0.01731 3.12246 3.12562 -0.01780 0.02005 -3.11972 -3.13458 0.00884 1.15460 -1.98517 3.07001 -1.06948 1.00684 -0.96834 1.17535 -3.03151 0.27248 -2.86369 -1.56125 0.60687 2.67690 0.72753 2.90130 -1.31070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001062 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.854704e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 13 16 16 18 19 19 20 20 22 22 22 24 26 26 27 29 29 29 2 6 8 3 9 4 7 5 10 6 11 12 18 19 14 15 16 17 26 20 22 31 21 24 23 24 31 25 27 28 29 30 31 32 1.3829 1.3466 1.0924 1.3925 1.0896 1.3939 1.0915 1.382 1.0897 1.3475 1.0921 1.5592 1.4187 1.4185 1.0914 1.0925 1.3336 1.0931 1.4944 1.3138 1.3164 2.4223 1.1061 1.5561 1.1063 1.554 2.9969 1.2111 1.3405 1.205 1.4182 1.1001 1.1003 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 18 14 14 15 13 13 17 12 12 12 18 18 21 19 19 23 23 24 20 20 22 16 16 27 26 27 27 27 30 30 31 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 18 19 19 20 20 20 22 22 22 22 22 24 24 24 26 26 26 27 29 29 29 29 29 29 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 18 19 19 15 16 16 17 26 26 20 22 31 21 24 24 23 24 24 31 31 22 25 25 27 28 28 29 30 31 32 31 32 32 29 120.98 124.9178 114.0959 119.0339 119.4727 121.4755 119.3151 120.3532 120.331 118.9966 121.4766 119.5188 121.0056 124.8362 114.1498 120.6561 119.516 119.7298 114.4882 114.6623 130.7975 116.7362 123.2386 120.0176 119.518 127.8895 112.283 115.2585 115.0943 107.6258 115.9487 122.4323 121.6189 115.8891 122.5362 121.5708 86.88 128.7158 113.8604 123.1129 123.0266 121.4707 119.9904 118.5381 124.8137 111.1514 111.9816 105.8883 110.5693 108.1094 108.9374 156.91 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 22 31 29 1 -1 180.6406 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 6 19 6 6 18 18 14 14 15 15 13 13 17 17 12 12 12 12 12 18 18 21 21 19 19 23 23 31 31 23 23 23 24 24 24 16 28 26 26 26 27 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 26 26 27 27 27 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 18 18 19 19 19 19 16 16 16 16 26 26 26 26 20 20 22 22 31 24 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 27 27 29 29 29 31 31 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 18 19 18 19 20 20 22 31 22 31 17 26 17 26 27 28 27 28 21 24 23 24 29 22 25 22 25 20 25 20 25 20 25 27 30 32 27 30 32 29 29 30 31 32 19 19 -0.4498 -178.9341 178.5873 0.103 -0.5692 175.8207 -179.7043 -3.3144 1.1495 -178.5595 179.6023 -0.1068 -0.8575 -179.8226 178.8516 -0.1135 -0.1508 -179.0349 178.8349 -0.0492 0.875 -175.5071 179.8713 3.4891 3.0818 -174.5838 179.5055 1.8399 -175.8142 1.3831 175.9596 62.3955 -1.2337 -114.7978 -177.4221 -4.3361 1.541 174.627 35.218 -145.104 -151.2822 28.3957 179.8293 -0.1009 -179.478 -0.183 -51.0637 -0.9945 178.9008 179.0792 -1.0255 1.1525 -178.743 -179.5919 0.5126 66.1584 -113.737 175.8833 -61.2925 57.6723 -55.4947 67.3296 -173.7057 15.5808 -164.1017 -89.4347 34.7889 153.3942 41.6737 166.2215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0254374269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.7586 AuxInfo=1/0/N:3,2,4,1,5,20,22,24,12,18,19,6;13,29,16,26,28,27/E:(2,3)(4,5)(6,7)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3HC3HBHC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s20;s19;s22;s20s22;s24;s16;s26;s26;s27;s29;s29;s29;/rC:-1.5254,-1.3473,1.1317;-2.9071,-1.2939,1.1883;-3.6278,-1.1516,.0033;-2.9396,-1.0611,-1.2047;-1.556,-1.1172,-1.1961;-.8769,-1.267,-.0449;-4.7188,-1.1104,.022;-.8628,-1.4658,1.993;-3.408,-1.3648,2.1539;-3.4657,-.9436,-2.1521;-.9175,-1.0547,-2.0808;.6802,-1.3645,-.0743;3.233,1.6583,-.1121;3.137,1.7635,-1.1954;4.242,1.5086,.2765;2.1822,1.6927,.7129;2.3594,1.5623,1.7853;1.2757,-1.5838,1.1925;1.2488,-1.2587,-1.3685;2.5847,-1.7064,1.177;3.0668,-1.8835,2.1572;2.5585,-1.3625,-1.4085;3.0215,-1.2765,-2.4101;3.4168,-1.5919,-.1316;4.6256,-1.6798,-.1557;.7042,1.8737,.3201;.3462,2.0268,-1.0559;-.1896,1.8873,1.2058;1.525,1.9784,-1.864;2.1864,2.7693,-1.5778;2.014,1.0368,-1.7255;1.2567,2.0928,-2.8935; 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5.444065 4.210590 4.829804 2.929110 2.168106 3.870142 3.233109 4.294399 5.755664 4.203020 6.036894 6.934893 4.565645 4.523576 5.544674 6.216554 2.983311 2.085031 4.089088 1.100087 0.000000 4.593001 5.366012 5.206674 4.227580 3.239679 3.487092 6.094258 5.068850 6.330437 4.522085 2.669634 3.155973 2.838088 2.688504 3.660698 2.749499 3.552180 4.247597 2.422254 4.611902 5.620934 2.996938 3.137611 4.149965 5.012680 2.672768 2.095291 3.774400 1.100347 1.808738 0.000000 5.429665 5.815412 5.236820 4.122219 3.624315 4.396313 5.892572 6.151290 6.794659 3.990233 3.033321 4.574775 4.166004 3.716309 5.140337 3.977703 4.875242 5.799351 3.879663 6.326654 7.346256 4.612558 4.559343 5.895337 6.747139 3.251848 2.017170 4.134481 1.097836 1.779390 1.788878 0.000000 C11H14B2N3O2(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 0 227.7586 AuxInfo=1/0/N:3,2,4,1,5,20,22,24,12,18,19,6;13,29,16,26,28,27/E:(2,3)(4,5)(6,7)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3HC3HBHC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s20;s19;s22;s20s22;s24;s16;s26;s26;s27;s29;s29;s29;/rC:-1.3047,1.699,-.7949;-2.6843,1.6455,-.8746;-3.4006,1.0814,.178;-2.7136,.6074,1.2944;-1.3345,.694,1.3191;-.6537,1.224,.2839;-4.4884,1.0067,.1274;-.6486,2.0991,-1.5713;-3.1848,2.0211,-1.7665;-3.2384,.157,2.1365;-.7017,.3399,2.1357;.9054,1.2118,.2966;1.7558,-2.2577,-1.2199;1.7749,-3.1857,-.6457;2.6801,-1.9762,-1.7298;.671,-1.4903,-1.333;.7078,-.5946,-1.9585;1.5073,1.7877,-.8517;1.4832,.5811,1.4282;2.8179,1.7085,-.897;3.299,2.1515,-1.7891;2.7964,.492,1.4078;3.2603,-.0058,2.2801;3.6526,1.0334,.2294;4.8593,.9364,.1912;-.7024,-1.7596,-.8092;-.8951,-2.3945,.3556;-1.6671,-1.3987,-1.4346;.1018,-2.5917,1.3448;.6493,-3.5306,1.1749;.7991,-1.7424,1.4019;-.4344,-2.6772,2.299; 0.5720448 0.4040535 0.3190690 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= 339 339 339 339 339 MxSgAt= 32 MxSgA2= 32. 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= 339 339 339 339 339 MxSgAt= 32 MxSgA2= 32. 1 0.7591 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 C C C C C N H H H H H B C H H C H N N C H C H B H C O O C H H H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 1 13 1 11 1 13 17 17 13 1 1 1 0.00812 -0.00621 0.00807 -0.00620 0.00814 -0.02487 -0.00064 -0.00063 0.00029 0.00029 -0.00063 0.02976 0.00259 0.00054 0.00068 0.00637 -0.00040 -0.01599 -0.01209 0.01053 -0.00282 0.01053 -0.00297 0.03109 -0.00443 -0.00310 0.00205 0.00656 -0.00063 0.00002 0.00001 0.00002 9.13301 -6.97862 9.07645 -6.96793 9.15577 -8.03527 -2.85927 -2.82326 1.30342 1.29391 -2.81016 42.69336 2.90917 2.41245 3.04164 7.15662 -1.76942 -5.16706 -3.90582 11.83879 -12.60276 11.83914 -13.26195 44.59684 -19.81744 -3.49018 -1.24247 -3.97953 -0.70881 0.08055 0.03666 0.09481 3.25888 -2.49014 3.23870 -2.48633 3.26701 -2.86718 -1.02026 -1.00741 0.46509 0.46170 -1.00273 15.23405 1.03806 0.86082 1.08533 2.55366 -0.63137 -1.84373 -1.39369 4.22437 -4.49698 4.22450 -4.73219 15.91326 -7.07135 -1.24538 -0.44334 -1.42000 -0.25292 0.02874 0.01308 0.03383 3.04644 -2.32782 3.02758 -2.32425 3.05404 -2.68028 -0.95375 -0.94174 0.43477 0.43160 -0.93737 14.24097 0.97039 0.80471 1.01458 2.38719 -0.59021 -1.72354 -1.30284 3.94899 -4.20383 3.94911 -4.42371 14.87590 -6.61039 -1.16420 -0.41444 -1.32743 -0.23643 0.02687 0.01223 0.03162 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 -0.011219 0.008585 -0.012654 0.008692 -0.012419 0.014706 0.003359 0.000819 0.001338 0.001452 0.000793 -0.040122 0.005904 -0.000153 0.000690 -0.013958 -0.003439 0.003739 -0.009048 -0.054793 -0.012731 -0.060154 -0.010266 -0.057347 0.016725 0.000813 -0.008290 -0.022141 -0.001233 -0.000949 -0.002681 -0.001078 0.029042 -0.015597 0.031040 -0.015578 0.030186 -0.035693 -0.000148 -0.001910 -0.000611 -0.000744 -0.001581 0.092342 -0.010832 0.003648 0.001005 0.029865 0.000897 0.005935 0.036793 0.115638 -0.000978 0.125093 -0.005109 0.115220 -0.000981 -0.002032 0.017584 0.046542 0.002348 0.002111 0.005792 0.001632 -0.017824 0.007012 -0.018387 0.006885 -0.017767 0.020986 -0.003211 0.001091 -0.000727 -0.000708 0.000788 -0.052220 0.004928 -0.003495 -0.001695 -0.015907 0.002542 -0.009674 -0.027745 -0.060844 0.013709 -0.064939 0.015375 -0.057873 -0.015744 0.001219 -0.009294 -0.024402 -0.001115 -0.001162 -0.003111 -0.000554 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 -0.019367 0.011028 -0.019914 0.010842 -0.017897 0.024008 0.001494 0.000910 0.000964 0.000859 0.001626 -0.070417 0.008382 -0.002626 -0.004126 -0.016028 -0.000982 -0.012662 -0.032020 -0.099184 -0.002127 -0.101583 -0.006170 -0.086423 0.008189 0.003733 -0.006525 -0.032074 -0.000517 -0.001147 -0.000578 -0.000255 -0.005813 0.003216 -0.006842 0.003507 -0.007534 0.008568 -0.000162 0.001340 -0.000201 0.000356 -0.000576 -0.025399 0.004029 0.000538 -0.000952 -0.005608 -0.001970 -0.002636 -0.016417 -0.039005 -0.004992 -0.034354 0.008952 -0.033190 -0.001202 0.001413 -0.001121 -0.011694 0.000519 0.000554 0.001257 0.000318 0.017606 -0.008522 0.017949 -0.008458 0.017994 -0.020938 0.000848 -0.000738 -0.000181 0.000030 -0.001569 0.061218 -0.006911 0.000038 0.001813 0.014388 0.002439 0.012257 0.021841 0.077370 -0.009133 0.084066 -0.003266 0.078703 0.004579 -0.000452 0.004866 0.030177 -0.001632 -0.000403 -0.002746 -0.001396 -0.1099 -0.3504 0.9301 0.9295 0.2952 0.2211 -0.3521 0.8889 0.2932 -0.0238 -0.0188 0.0425 -3.19 -2.516 5.706 -1.138 -0.898 2.036 -1.064 -0.839 1.903 1 C 13 -0.3448 0.8916 0.2934 0.1297 -0.2643 0.9557 0.9297 0.3676 -0.0245 -0.0227 0.0098 0.0129 -3.042 1.316 1.726 -1.085 0.469 0.616 -1.015 0.439 0.576 2 C 13 0.0816 -0.281 0.9562 0.935 0.3538 0.0242 -0.3451 0.8921 0.2917 -0.0242 -0.0204 0.0446 -3.254 -2.733 5.986 -1.161 -0.975 2.136 -1.085 -0.912 1.997 3 C 13 -0.3425 0.8914 0.2968 0.0313 -0.3049 0.9519 0.939 0.3354 0.0765 -0.0226 0.0097 0.0129 -3.027 1.303 1.724 -1.08 0.465 0.615 -1.01 0.435 0.575 4 C 13 0.2582 -0.226 0.9393 0.9079 0.389 -0.156 -0.3302 0.8931 0.3056 -0.0242 -0.0188 0.043 -3.243 -2.522 5.765 -1.157 -0.9 2.057 -1.082 -0.841 1.923 5 C 13 -0.3556 0.8869 0.295 0.9222 0.3843 -0.0438 0.1522 -0.2565 0.9545 -0.0523 0.0243 0.028 -2.016 0.937 1.079 -0.72 0.334 0.385 -0.673 0.313 0.36 6 N 14 0.0842 -0.2815 0.9559 -0.3394 0.8938 0.2931 0.9369 0.349 0.0203 -0.0035 -4.0E-4 0.0039 -1.854 -0.233 2.087 -0.662 -0.083 0.745 -0.618 -0.078 0.696 7 H 1 -0.3616 0.8787 0.3115 0.6422 0.477 -0.6 0.6758 0.0169 0.7369 -0.0025 2.0E-4 0.0023 -1.359 0.13 1.229 -0.485 0.046 0.438 -0.453 0.043 0.41 8 H 1 -0.3366 0.8919 0.302 0.2059 -0.2432 0.9479 0.9189 0.3812 -0.1018 -0.001 -7.0E-4 0.0018 -0.553 -0.386 0.939 -0.197 -0.138 0.335 -0.184 -0.129 0.313 9 H 1 -0.3449 0.8991 0.2696 -0.0374 -0.3002 0.9532 0.9379 0.3187 0.1372 -0.0011 -7.0E-4 0.0018 -0.568 -0.39 0.958 -0.203 -0.139 0.342 -0.19 -0.13 0.32 10 H 1 -0.3447 0.8793 0.3287 0.6976 0.0056 0.7164 0.6281 0.4763 -0.6154 -0.0028 2.0E-4 0.0026 -1.497 0.114 1.382 -0.534 0.041 0.493 -0.499 0.038 0.461 11 H 1 -0.0775 -0.3717 0.9251 0.9239 0.322 0.2068 -0.3748 0.8707 0.3185 -0.0747 -0.0704 0.145 -12.788 -12.046 24.834 -4.563 -4.298 8.861 -4.266 -4.018 8.284 12 B 11 -0.3731 0.8639 0.3384 -0.2819 -0.453 0.8457 0.8839 0.2201 0.4126 -0.0172 0.0073 0.0099 -2.303 0.978 1.325 -0.822 0.349 0.473 -0.768 0.326 0.442 13 C 13 -0.2137 -0.0823 0.9734 0.8638 0.4495 0.2276 -0.4563 0.8895 -0.0249 -0.0036 -0.0014 0.005 -1.929 -0.735 2.665 -0.688 -0.262 0.951 -0.644 -0.245 0.889 14 H 1 0.6008 0.7015 -0.3834 0.4564 0.0928 0.8849 -0.6563 0.7066 0.2644 -0.0035 -0.002 0.0055 -1.878 -1.065 2.943 -0.67 -0.38 1.05 -0.626 -0.355 0.982 15 H 1 0.5381 -0.0685 0.8401 0.7866 0.399 -0.4713 -0.3029 0.9144 0.2686 -0.0207 -0.0187 0.0394 -2.774 -2.513 5.287 -0.99 -0.897 1.887 -0.925 -0.838 1.764 16 C 13 0.9622 0.0601 0.2656 0.0987 0.832 -0.5459 -0.2538 0.5514 0.7947 -0.004 -8.0E-4 0.0049 -2.158 -0.437 2.595 -0.77 -0.156 0.926 -0.72 -0.146 0.866 17 H 1 -0.2299 -0.5492 0.8035 0.782 0.3872 0.4884 -0.5793 0.7406 0.3405 -0.0173 -0.0042 0.0215 -0.667 -0.161 0.828 -0.238 -0.057 0.296 -0.223 -0.054 0.276 18 N 14 0.4297 -0.0792 0.8995 0.7822 0.5304 -0.3269 -0.4511 0.8441 0.2899 -0.0375 -0.0239 0.0614 -1.447 -0.922 2.368 -0.516 -0.329 0.845 -0.483 -0.307 0.79 19 N 14 0.9101 0.3242 0.2582 -0.1161 -0.3987 0.9097 -0.3978 0.8579 0.3252 -0.1012 -0.0898 0.191 -13.579 -12.047 25.626 -4.845 -4.299 9.144 -4.529 -4.018 8.548 20 C 13 0.9146 0.3104 0.259 -0.3871 0.8571 0.3398 -0.1165 -0.4111 0.9041 -0.0149 -0.0036 0.0185 -7.932 -1.941 9.873 -2.83 -0.693 3.523 -2.646 -0.648 3.293 21 H 1 0.8577 0.4608 -0.2281 0.3466 -0.1906 0.9185 -0.3798 0.8668 0.3231 -0.1056 -0.0953 0.2009 -14.17 -12.794 26.964 -5.056 -4.565 9.621 -4.727 -4.268 8.994 22 C 13 0.8696 0.4496 -0.2042 -0.3733 0.8692 0.3244 0.3233 -0.2059 0.9236 -0.0156 -0.0037 0.0192 -8.301 -1.962 10.264 -2.962 -0.7 3.662 -2.769 -0.655 3.424 23 H 1 0.9317 0.3514 0.0924 0.0377 -0.3465 0.9373 -0.3614 0.8698 0.336 -0.0932 -0.0883 0.1815 -15.963 -15.118 31.081 -5.696 -5.394 11.09 -5.325 -5.043 10.367 24 B 11 0.1091 -0.3167 0.9422 -0.3512 0.8744 0.3346 0.9299 0.3674 0.0158 -0.0174 -0.0025 0.0199 -9.296 -1.343 10.639 -3.317 -0.479 3.796 -3.101 -0.448 3.549 25 H 1 -0.5742 0.7956 0.1934 -0.1918 -0.3604 0.9129 0.7959 0.487 0.3595 -0.0048 0.0011 0.0037 -0.649 0.148 0.501 -0.232 0.053 0.179 -0.216 0.049 0.167 26 C 13 -0.073 -0.189 0.9793 0.9709 0.211 0.1131 -0.228 0.9591 0.1681 -0.0101 -0.0098 0.02 0.734 0.712 -1.446 0.262 0.254 -0.516 0.245 0.237 -0.482 27 O 17 -0.1124 -0.3814 0.9175 0.9313 0.2816 0.2312 -0.3466 0.8805 0.3235 -0.0355 -0.0347 0.0703 2.57 2.514 -5.084 0.917 0.897 -1.814 0.857 0.839 -1.696 28 O 17 -0.4457 0.2728 0.8526 0.8818 0.2975 0.3659 -0.1538 0.9149 -0.3732 -0.0019 -0.0012 0.0031 -0.256 -0.16 0.416 -0.091 -0.057 0.148 -0.085 -0.053 0.139 29 C 13 0.7345 0.1517 -0.6614 0.5946 0.3258 0.735 -0.327 0.9332 -0.1491 -0.0017 -9.0E-4 0.0026 -0.899 -0.476 1.376 -0.321 -0.17 0.491 -0.3 -0.159 0.459 30 H 1 -0.5118 0.1942 0.8369 0.8536 0.2249 0.4699 -0.0969 0.9548 -0.2809 -0.0045 -0.0021 0.0067 -2.41 -1.143 3.553 -0.86 -0.408 1.268 -0.804 -0.381 1.185 31 H 1 -1.60091426e+00 -6.47158699e-01 7.21248261e-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 6 6 6 6 6 7 1 1 1 1 1 5 6 1 1 6 1 7 7 6 1 6 1 5 1 6 8 8 6 1 1 1 0.001667008 0.000329839 0.000789730 -0.000255953 0.000009116 -0.000076833 0.000208847 -0.000012740 0.001044499 0.001156683 0.000677690 -0.001075388 0.000017907 0.000659485 -0.000924657 -0.000089951 0.000236089 0.000423963 0.000072771 0.000099009 0.000015240 -0.000631636 0.000514022 0.000174902 0.000136202 0.000223123 -0.000083149 0.000011517 0.000025634 0.000039151 -0.000529604 0.000080443 -0.000096674 -0.003327988 0.000042652 0.000187885 0.034766473 -0.005028559 0.010051311 0.036987432 -0.007337981 0.035941113 0.000048766 -0.000591226 0.007014882 -0.024045561 0.004594454 -0.011469496 -0.007880879 0.000810637 -0.001518060 0.004006396 -0.000975320 0.000032536 -0.000352601 0.000211489 0.000072981 -0.002503125 0.000309107 0.001077066 -0.000153639 -0.000123516 -0.000239656 0.002466484 -0.002973550 0.001247108 0.000104531 0.000233889 -0.000313356 0.000932793 -0.000403078 -0.001283227 -0.000176158 0.000247034 -0.000072739 -0.051830880 0.002148112 0.032264538 0.032102039 -0.008913979 0.053588484 0.059541612 -0.001706232 -0.068796070 -0.057355229 0.007868425 -0.019420838 -0.003906623 0.022315209 -0.008120203 -0.008751235 -0.016004348 -0.012438159 -0.012436398 0.002435071 -0.018036884 0.068796070 0.016531478 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7584 0.7578 0.7584 0.7578 0.7578 0.7580 0.7578 0.7578 0.7579 0.7580 0.7581 0.7585 0.7583 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7584 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 0.7583 open 1 1 1 -791.158068347052 -791.158072349827 -0.000004002774 -791.158072698817 -0.000000348990 -791.158072717857 -0.000000019041 -791.158072729909 -0.000000012052 -791.158072730536 -0.000000000627 -791.158072730747 -0.000000000211 -791.158072730794 -0.000000000047 -791.158072730801 -0.000000000007 -791.158072730817 -0.000000000016 -791.158072730825 -0.000000000008 -791.158072730829 -0.000000000004 -791.158072731 12 0.7583 7.831453789348e+02 -4.399970099564e+03 1.545267595364e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572624314 LenY= 1572508273 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. 0.7583 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C N H H H H H B C H H C H N N C H C H B H C O O C H H H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 1 13 1 11 1 13 17 17 13 1 1 1 0.00855 -0.00655 0.00863 -0.00650 0.00836 -0.02541 -0.00068 -0.00065 0.00031 0.00030 -0.00064 0.03008 0.00389 -0.00011 0.00006 0.00150 0.00045 -0.01224 -0.01275 0.00818 -0.00271 0.01083 -0.00294 0.03185 -0.00443 0.00021 -0.00001 0.00012 -0.00025 0.00001 0.00002 0.00000 9.61317 -7.35954 9.70407 -7.30474 9.39448 -8.21157 -3.03946 -2.91889 1.36432 1.34850 -2.88141 43.15128 4.37474 -0.48129 0.26917 1.68475 2.00290 -3.95364 -4.11922 9.19310 -12.11866 12.17720 -13.12330 45.67805 -19.81584 0.23794 0.00383 -0.07135 -0.28393 0.06271 0.07105 0.00548 3.43022 -2.62607 3.46265 -2.60651 3.35218 -2.93009 -1.08456 -1.04153 0.48682 0.48118 -1.02816 15.39745 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2.09652 2.11231 2.14823 2.17917 2.20096 2.20554 2.21279 2.22563 2.27070 2.27869 2.28904 2.29442 2.34278 2.35250 2.36349 2.39677 2.41484 2.42553 2.43674 2.44801 2.46007 2.47379 2.47640 2.50170 2.51500 2.55066 2.56659 2.56977 2.58268 2.62312 2.62565 2.66350 2.67273 2.67712 2.73285 2.74440 2.75488 2.76574 2.76729 2.79123 2.80096 2.81083 2.82196 2.83598 2.84424 2.87379 2.88765 2.92347 2.94027 2.94430 2.96129 2.98199 3.03199 3.04297 3.05165 3.10650 3.11093 3.14380 3.14909 3.17791 3.20368 3.25445 3.26601 3.31026 3.31548 3.36212 3.48168 3.54929 3.55799 3.71524 3.74435 3.77064 2-A. -1.80454636e+00 -2.20719322e-01 5.86125619e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5867 -0.5610 1.4898 4.8551 -103.8700 -102.5534 -103.3652 -17.5329 -6.5295 -5.7709 -0.6072 0.7095 -0.1023 -17.5329 -6.5295 -5.7709 -132.4339 -44.2680 3.8560 -2.7985 1.2787 -0.1594 -18.1475 -7.7280 3.8463 13.2795 -2839.5659 -1647.6346 -844.3042 -146.2373 -41.9417 -65.7597 -30.2897 -24.3860 -44.6954 -759.1317 -579.1432 -412.9027 -33.6093 14.2805 -25.3111 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -791.1580727 0.758295 0. 0.750054 8.478E-9 5.018E-6 5.5387769,-7.7443325,2.2055556,12.0826009,0.1550598,-4.2856347 C01 [X(C11H14B2N3O2)] -1.7627423 0.4551812 -0.5780983 0.000001063 -0.000000510 -0.000000175 -0.000000735 0.000000184 -0.000000202 -0.000000004 0.000000619 -0.000001610 -0.000002044 -0.000001438 -0.000000405 0.000002268 0.000004238 0.000002055 -0.000003201 0.000000549 -0.000001938 0.000000296 0.000000680 -0.000000426 -0.000000133 -0.000000428 -0.000000044 -0.000000329 0.000000186 -0.000000163 0.000000005 0.000000210 -0.000000000 0.000000433 0.000000416 -0.000001166 0.000008706 -0.000006472 0.000006057 -0.000001289 -0.000002443 0.000001656 0.000000421 -0.000000623 -0.000002008 0.000000336 -0.000000633 -0.000000057 0.000002012 0.000012097 0.000001301 0.000001432 -0.000001148 0.000001794 -0.000000037 0.000001633 -0.000002139 -0.000003073 -0.000000559 -0.000003280 0.000000527 -0.000003556 -0.000001495 -0.000000364 -0.000000048 0.000000274 0.000002490 -0.000010236 0.000007549 -0.000006552 0.000005538 -0.000002571 0.000000901 0.000003346 0.000003856 -0.000000313 -0.000000049 -0.000001681 -0.000000131 -0.000012731 -0.000012098 -0.000006691 0.000004498 0.000015156 0.000000767 -0.000001106 -0.000001139 0.000019711 0.000001661 -0.000018441 -0.000002891 -0.000000756 0.000000479 -0.000013827 0.000008753 0.000009594 0.000000246 -0.000001871 0.000001268 227.7586 AuxInfo=1/0/N:3,2,4,1,5,20,22,24,12,18,19,6;13,29,16,26,28,27/E:(2,3)(4,5)(6,7)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3HC3HBHC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s20;s19;s22;s20s22;s24;s16;s26;s26;s27;s29;s29;s29;/rC:-1.1598,-1.2818,1.1373;-2.486,-.9018,1.2342;-3.1572,-.4918,.0851;-2.4853,-.4971,-1.1363;-1.1618,-.8933,-1.1711;-.5196,-1.2681,-.0473;-4.1971,-.165,.1407;-.537,-1.5978,1.9773;-2.975,-.9056,2.2078;-2.9754,-.1807,-2.0566;-.5418,-.9194,-2.0698;1.0009,-1.6087,-.1026;2.6819,1.8573,.3685;2.8441,2.571,-.4411;3.5677,1.5217,.9128;1.475,1.4102,.7179;1.3783,.7278,1.5664;1.5664,-1.9789,1.1447;1.5977,-1.4467,-1.3792;2.8637,-2.1858,1.1328;3.3171,-2.4722,2.1003;2.8975,-1.6514,-1.4179;3.378,-1.5197,-2.4056;3.7206,-2.0381,-.1578;4.9197,-2.207,-.1788;.1478,1.831,.1751;-.0082,2.1605,-1.1148;-.8134,1.8742,.9006;.9191,1.8601,-2.145;1.6625,2.6632,-2.2566;1.4169,.8925,-1.9818;.3323,1.8071,-3.0714; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 90 C1[X(C11H14B2N3O2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.7586 AuxInfo=1/0/N:3,2,4,1,5,20,22,24,12,18,19,6;13,29,16,26,28,27/E:(2,3)(4,5)(6,7)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3HC3HBHC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s20;s19;s22;s20s22;s24;s16;s26;s26;s27;s29;s29;s29;/rC:-1.1598,-1.2818,1.1373;-2.486,-.9018,1.2342;-3.1572,-.4918,.0851;-2.4853,-.4971,-1.1363;-1.1618,-.8933,-1.1711;-.5196,-1.2681,-.0473;-4.1971,-.165,.1407;-.537,-1.5978,1.9773;-2.975,-.9056,2.2078;-2.9754,-.1807,-2.0566;-.5418,-.9194,-2.0698;1.0009,-1.6087,-.1026;2.6819,1.8573,.3685;2.8441,2.571,-.4411;3.5677,1.5217,.9128;1.475,1.4102,.7179;1.3783,.7278,1.5664;1.5664,-1.9789,1.1447;1.5977,-1.4467,-1.3792;2.8637,-2.1858,1.1328;3.3171,-2.4722,2.1003;2.8975,-1.6514,-1.4179;3.378,-1.5197,-2.4056;3.7206,-2.0381,-.1578;4.9197,-2.207,-.1788;.1478,1.831,.1751;-.0081,2.1605,-1.1148;-.8134,1.8742,.9006;.9191,1.8601,-2.145;1.6625,2.6632,-2.2566;1.4169,.8925,-1.9818;.3323,1.8071,-3.0714; 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 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 14 14 12 1 12 1 11 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 2 2 0 1 0 1 3 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "10_adduct_COOMe_3.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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 13 16 16 18 19 19 20 20 22 22 22 24 26 26 27 29 29 29 2 6 8 3 9 4 7 5 10 6 11 12 18 19 14 15 16 17 26 20 22 31 21 24 23 24 31 25 27 28 29 30 31 32 1.3829 1.3466 1.0924 1.3925 1.0896 1.3939 1.0915 1.382 1.0897 1.3475 1.0921 1.5592 1.4187 1.4185 1.0914 1.0925 1.3336 1.0931 1.4944 1.3138 1.3164 2.4223 1.1061 1.5561 1.1063 1.554 2.9969 1.2111 1.3405 1.205 1.4182 1.1001 1.1003 1.0978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 18 14 14 15 13 13 17 12 12 12 18 18 21 19 19 23 23 24 20 20 22 16 16 27 26 27 27 27 30 30 31 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 18 19 19 20 20 20 22 22 22 22 22 24 24 24 26 26 26 27 29 29 29 29 29 29 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 18 19 19 15 16 16 17 26 26 20 22 31 21 24 24 23 24 24 31 31 22 25 25 27 28 28 29 30 31 32 31 32 32 29 120.98 124.9178 114.0959 119.0339 119.4727 121.4755 119.3151 120.3532 120.331 118.9966 121.4766 119.5188 121.0056 124.8362 114.1498 120.6561 119.516 119.7298 114.4882 114.6623 130.7975 116.7362 123.2386 120.0176 119.518 127.8895 112.283 115.2585 115.0943 107.6258 115.9487 122.4323 121.6189 115.8891 122.5362 121.5708 86.88 128.7158 113.8604 123.1129 123.0266 121.4707 119.9904 118.5381 124.8137 111.1514 111.9816 105.8883 110.5693 108.1094 108.9374 156.91 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A53 A54 22 22 31 31 29 29 1 1 -1 -2 180.6406 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 6 19 6 6 18 18 14 14 15 15 13 13 17 17 12 12 12 12 12 18 18 21 21 19 19 23 23 31 31 23 23 23 24 24 24 16 28 26 26 26 27 30 32 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 26 26 27 27 27 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 18 18 19 19 19 19 16 16 16 16 26 26 26 26 20 20 22 22 31 24 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 27 27 29 29 29 31 31 31 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 18 19 18 19 20 20 22 31 22 31 17 26 17 26 27 28 27 28 21 24 23 24 29 22 25 22 25 20 25 20 25 20 25 27 30 32 27 30 32 29 29 30 31 32 19 19 19 -0.4498 -178.9341 178.5873 0.103 -0.5692 175.8207 -179.7043 -3.3144 1.1495 -178.5595 179.6023 -0.1068 -0.8575 -179.8226 178.8516 -0.1135 -0.1508 -179.0349 178.8349 -0.0492 0.875 -175.5071 179.8713 3.4891 3.0818 -174.5838 179.5055 1.8399 -175.8142 1.3831 175.9596 62.3955 -1.2337 -114.7978 -177.4221 -4.3361 1.541 174.627 35.218 -145.104 -151.2822 28.3957 179.8293 -0.1009 -179.478 -0.183 -51.0637 -0.9945 178.9008 179.0792 -1.0255 1.1525 -178.743 -179.5919 0.5126 66.1584 -113.737 175.8833 -61.2925 57.6723 -55.4947 67.3296 -173.7057 15.5808 -164.1017 -89.4347 34.7889 153.3942 41.6737 166.2215 -75.1094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00107 0.00198 0.00266 0.00330 0.00490 0.00663 0.01037 0.01241 0.01389 0.01621 0.01792 0.01869 0.01897 0.02098 0.02259 0.02370 0.02501 0.02552 0.02671 0.02779 0.03057 0.03097 0.03195 0.03262 0.04302 0.04362 0.04488 0.04985 0.06098 0.06601 0.08118 0.08623 0.09443 0.10390 0.10738 0.11155 0.11354 0.11810 0.12185 0.12292 0.12501 0.12581 0.13895 0.14143 0.14414 0.15328 0.16113 0.17339 0.17613 0.19225 0.20016 0.20329 0.20610 0.22069 0.23163 0.23607 0.23972 0.27960 0.28591 0.30395 0.30743 0.32357 0.32815 0.33575 0.34017 0.34657 0.36413 0.36615 0.36654 0.36785 0.36864 0.36877 0.37132 0.37196 0.37263 0.38235 0.41006 0.43376 0.45236 0.45822 0.46724 0.51308 0.52721 0.56355 0.59678 0.62574 0.65334 0.73923 0.93437 Angle between quadratic step and forces= 73.88 degrees. 1 2 0.00035936 0.00000021 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.61335 2.54480 2.06433 2.63145 2.05900 2.63416 2.06270 2.61166 2.05918 2.54649 2.06374 2.94639 2.68093 2.68053 2.06244 2.06458 2.52019 2.06570 2.82400 2.48270 2.48760 4.57740 2.09031 2.94065 2.09058 2.93659 5.66339 2.28872 2.53312 2.27720 2.67999 2.07886 2.07935 2.07461 2.11150 2.18023 1.99135 2.07753 2.08519 2.12015 2.08244 2.10056 2.10017 2.07688 2.12017 2.08600 2.11195 2.17880 1.99229 2.10585 2.08595 2.08968 1.99820 2.00123 2.28285 2.03743 2.15092 2.09470 2.08598 2.23209 1.95971 2.01164 2.00877 1.87843 2.02369 2.13685 2.12265 2.02265 2.13866 2.12181 1.51634 2.24651 1.98724 2.14873 2.14722 2.12006 2.09423 2.06888 2.17841 1.93996 1.95445 1.84810 1.92980 1.88686 1.90132 2.73860 3.15277 3.07510 -0.00785 -3.12299 3.11694 0.00180 -0.00993 3.06865 -3.13643 -0.05785 0.02006 -3.11645 3.13465 -0.00186 -0.01497 -3.13850 3.12155 -0.00198 -0.00263 -3.12475 3.12126 -0.00086 0.01527 -3.06318 3.13935 0.06090 0.05379 -3.04706 3.13296 0.03211 -3.06854 0.02414 3.07107 1.08901 -0.02153 -2.00360 -3.09660 -0.07568 0.02689 3.04782 0.61467 -2.53254 -2.64037 0.49560 3.13861 -0.00176 -3.13248 -0.00319 -0.89123 -0.01736 3.12241 3.12552 -0.01790 0.02011 -3.11965 -3.13447 0.00895 1.15468 -1.98509 3.06974 -1.06976 1.00657 -0.96857 1.17512 -3.03174 0.27194 -2.86412 -1.56093 0.60718 2.67723 0.72734 2.90111 -1.31091 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00064 -0.00000 -0.00000 0.00000 0.00000 0.00058 -0.00000 -0.00001 0.00000 0.00005 -0.00001 -0.00003 -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 0.00001 -0.00002 0.00004 -0.00005 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00019 -0.00000 0.00000 0.00000 -0.00006 0.00001 0.00005 -0.00029 0.00017 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00008 -0.00000 -0.00013 0.00003 0.00006 0.00004 0.00001 0.00000 0.00001 0.00014 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00000 0.00001 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 -0.00007 -0.00002 -0.00009 -0.00004 0.00002 -0.00005 -0.00005 -0.00017 0.00001 -0.00011 -0.00006 0.00001 -0.00004 0.00004 -0.00052 -0.00032 -0.00045 -0.00025 0.00004 0.00007 0.00011 0.00000 -0.00023 -0.00005 -0.00005 -0.00003 -0.00003 0.00002 0.00001 -0.00010 -0.00011 0.00014 0.00013 0.00040 0.00041 0.00048 0.00029 0.00030 0.00038 0.00085 0.00065 -0.00070 -0.00071 -0.00075 0.00055 0.00049 0.00058 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00064 -0.00000 -0.00000 0.00000 0.00000 0.00058 -0.00000 -0.00001 0.00000 0.00005 -0.00001 -0.00003 -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 0.00001 -0.00002 0.00004 -0.00005 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00019 -0.00000 0.00000 0.00000 -0.00006 0.00001 0.00005 -0.00029 0.00017 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00008 -0.00000 -0.00013 0.00003 0.00006 0.00004 0.00001 0.00000 0.00001 0.00014 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00000 0.00001 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 -0.00007 -0.00002 -0.00009 -0.00004 0.00002 -0.00005 -0.00005 -0.00017 0.00001 -0.00011 -0.00006 0.00001 -0.00004 0.00004 -0.00052 -0.00032 -0.00045 -0.00025 0.00004 0.00007 0.00011 0.00000 -0.00023 -0.00005 -0.00005 -0.00003 -0.00003 0.00002 0.00001 -0.00010 -0.00011 0.00014 0.00013 0.00040 0.00041 0.00048 0.00029 0.00030 0.00038 0.00085 0.00065 -0.00070 -0.00071 -0.00075 0.00055 0.00049 0.00058 2.61335 2.54479 2.06433 2.63145 2.05900 2.63416 2.06270 2.61166 2.05918 2.54649 2.06375 2.94640 2.68091 2.68053 2.06244 2.06458 2.52019 2.06571 2.82400 2.48271 2.48760 4.57804 2.09031 2.94065 2.09058 2.93659 5.66398 2.28872 2.53311 2.27720 2.68004 2.07885 2.07932 2.07461 2.11149 2.18023 1.99135 2.07754 2.08519 2.12014 2.08244 2.10056 2.10017 2.07688 2.12017 2.08600 2.11195 2.17880 1.99229 2.10585 2.08596 2.08966 1.99823 2.00118 2.28286 2.03743 2.15092 2.09471 2.08599 2.23209 1.95971 2.01163 2.00876 1.87861 2.02368 2.13685 2.12265 2.02258 2.13867 2.12186 1.51606 2.24668 1.98723 2.14875 2.14720 2.12007 2.09421 2.06889 2.17833 1.93995 1.95432 1.84813 1.92986 1.88690 1.90133 2.73860 3.15279 3.07523 -0.00785 -3.12300 3.11694 0.00179 -0.00991 3.06865 -3.13641 -0.05784 0.02006 -3.11645 3.13465 -0.00185 -0.01498 -3.13849 3.12153 -0.00198 -0.00260 -3.12474 3.12127 -0.00088 0.01523 -3.06320 3.13933 0.06090 0.05372 -3.04708 3.13287 0.03208 -3.06852 0.02409 3.07102 1.08884 -0.02152 -2.00371 -3.09666 -0.07567 0.02686 3.04785 0.61415 -2.53286 -2.64083 0.49535 3.13866 -0.00170 -3.13237 -0.00319 -0.89146 -0.01741 3.12236 3.12549 -0.01792 0.02013 -3.11964 -3.13457 0.00884 1.15482 -1.98495 3.07014 -1.06935 1.00705 -0.96827 1.17543 -3.03136 0.27279 -2.86346 -1.56163 0.60647 2.67648 0.72789 2.90161 -1.31032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001137 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.540653e-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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 13 16 16 18 19 19 20 20 22 22 22 24 26 26 27 29 29 29 2 6 8 3 9 4 7 5 10 6 11 12 18 19 14 15 16 17 26 20 22 31 21 24 23 24 31 25 27 28 29 30 31 32 1.3829 1.3466 1.0924 1.3925 1.0896 1.3939 1.0915 1.382 1.0897 1.3475 1.0921 1.5592 1.4187 1.4185 1.0914 1.0925 1.3336 1.0931 1.4944 1.3138 1.3164 2.4223 1.1061 1.5561 1.1063 1.554 2.9969 1.2111 1.3405 1.205 1.4182 1.1001 1.1003 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 18 14 14 15 13 13 17 12 12 12 18 18 21 19 19 23 23 24 20 20 22 16 16 27 26 27 27 27 30 30 31 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 18 19 19 20 20 20 22 22 22 22 22 24 24 24 26 26 26 27 29 29 29 29 29 29 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 18 19 19 15 16 16 17 26 26 20 22 31 21 24 24 23 24 24 31 31 22 25 25 27 28 28 29 30 31 32 31 32 32 29 120.98 124.9178 114.0959 119.0339 119.4727 121.4755 119.3151 120.3532 120.331 118.9966 121.4766 119.5188 121.0056 124.8362 114.1498 120.6561 119.516 119.7298 114.4882 114.6623 130.7975 116.7362 123.2386 120.0176 119.518 127.8895 112.283 115.2585 115.0943 107.6258 115.9487 122.4323 121.6189 115.8891 122.5362 121.5708 86.88 128.7158 113.8604 123.1129 123.0266 121.4707 119.9904 118.5381 124.8137 111.1514 111.9816 105.8883 110.5693 108.1094 108.9374 156.91 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 22 31 29 1 -1 180.6406 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 6 19 6 6 18 18 14 14 15 15 13 13 17 17 12 12 12 12 12 18 18 21 21 19 19 23 23 31 31 23 23 23 24 24 24 16 28 26 26 26 27 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 26 26 27 27 27 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 18 18 19 19 19 19 16 16 16 16 26 26 26 26 20 20 22 22 31 24 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 27 27 29 29 29 31 31 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 18 19 18 19 20 20 22 31 22 31 17 26 17 26 27 28 27 28 21 24 23 24 29 22 25 22 25 20 25 20 25 20 25 27 30 32 27 30 32 29 29 30 31 32 19 19 -0.4498 -178.9341 178.5873 0.103 -0.5692 175.8207 -179.7043 -3.3144 1.1495 -178.5595 179.6023 -0.1068 -0.8575 -179.8226 178.8516 -0.1135 -0.1508 -179.0349 178.8349 -0.0492 0.875 -175.5071 179.8713 3.4891 3.0818 -174.5838 179.5055 1.8399 -175.8142 1.3831 175.9596 62.3955 -1.2337 -114.7978 -177.4221 -4.3361 1.541 174.627 35.218 -145.104 -151.2822 28.3957 179.8293 -0.1009 -179.478 -0.183 -51.0637 -0.9945 178.9008 179.0792 -1.0255 1.1525 -178.743 -179.5919 0.5126 66.1584 -113.737 175.8833 -61.2925 57.6723 -55.4947 67.3296 -173.7057 15.5808 -164.1017 -89.4347 34.7889 153.3942 41.6737 166.2215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 340 A 322 A 322 548 340 64 63 1280.4260786186 32 32 32 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 -0.0270260841 0.000000 1.382923 0.000000 2.391810 1.392504 0.000000 2.746277 2.404759 1.393937 0.000000 2.340917 2.745739 2.391820 1.382030 0.000000 1.346649 2.375532 2.752652 2.375828 1.347546 0.000000 3.386126 2.160248 1.091532 2.161303 3.385965 3.844052 0.000000 1.092395 2.198921 3.416017 3.834313 3.286213 2.051333 4.338530 0.000000 2.140647 1.089577 2.170404 3.404385 3.834758 3.353537 2.513026 2.544841 0.000000 3.835408 3.404267 2.171787 1.089669 2.140416 3.354289 2.514160 4.922083 4.325657 0.000000 3.286194 3.833589 3.415590 2.197037 1.092086 2.052485 4.337818 4.103582 4.921266 2.543283 0.000000 2.512626 3.800712 4.309582 3.802378 2.516091 1.559160 5.400323 2.586783 4.651962 4.654984 2.593272 0.000000 5.020331 5.921915 6.300210 5.874249 4.970887 4.493289 7.173735 4.988684 6.558753 6.483771 4.903791 3.880804 0.000000 5.776429 6.578541 6.758150 6.188596 5.346159 5.119332 7.576509 5.887223 7.277773 6.636895 5.128328 4.580594 1.091394 0.000000 5.500925 6.528759 7.068488 6.701744 5.704677 5.040885 7.983399 5.264356 7.097659 7.384338 5.634117 4.173642 1.092527 1.859467 0.000000 3.790128 4.615349 5.047257 4.770695 3.978336 3.425889 5.915036 3.831723 5.233103 5.480433 4.155217 3.164153 1.333629 2.136661 2.104752 0.000000 3.265692 4.207018 4.924653 4.871564 4.071109 3.192044 5.823709 3.040653 4.693717 5.736425 4.429661 2.896073 2.100002 3.094516 2.418901 1.093122 0.000000 2.813968 4.194059 5.064243 4.880086 3.739590 2.505474 6.125106 2.294068 4.786097 5.840428 3.987532 1.418689 4.069764 4.984854 4.038989 3.417071 2.745763 0.000000 3.736876 4.878861 5.066029 4.199023 2.822090 2.507736 6.126419 3.980702 5.836904 4.793244 2.309230 1.418475 3.891746 4.309860 4.236212 3.546060 3.667798 2.579627 0.000000 4.123892 5.502611 6.341831 6.050859 4.814895 3.698855 7.411084 3.553035 6.073372 6.949020 4.843375 2.308539 4.118684 5.010426 3.780165 3.877085 3.298993 1.313790 2.908479 0.000000 4.731540 6.073922 7.063959 6.931416 5.766727 4.558720 8.101078 3.953986 6.485133 7.882067 5.889993 3.311042 4.706052 5.667094 4.174248 4.514115 3.779399 2.054600 4.014306 1.106144 0.000000 4.809144 6.047932 6.345276 5.512388 4.136812 3.701598 7.414346 4.829713 6.941809 6.087875 3.576273 2.308413 3.943167 4.334239 3.993776 3.994840 4.107855 2.906224 1.316382 2.606287 3.636916 0.000000 5.762083 6.929427 7.068875 6.085713 4.746179 4.562501 8.105696 5.877398 7.875443 6.502405 3.979755 3.310958 4.425429 4.569273 4.505372 4.686427 4.982677 4.012222 2.056322 3.637110 4.605852 1.106287 0.000000 5.105648 6.461434 7.053590 6.468773 5.116096 4.310886 8.141723 4.783234 7.190934 7.203598 4.803664 2.753872 4.065678 4.700217 3.720468 4.207154 4.013595 2.518022 2.519548 1.556126 2.334507 1.553977 2.332132 0.000000 6.288778 7.651410 8.261168 7.659924 6.300347 5.521245 9.348168 5.898751 8.349604 8.364498 5.921300 3.964890 4.671740 5.215877 4.113676 5.074808 4.919300 3.612228 3.613106 2.438762 2.798669 2.435832 2.794244 1.211139 0.000000 3.510761 3.940420 4.040563 3.751383 3.308997 3.177913 4.781607 3.933645 4.623087 4.333832 3.616638 3.554846 2.541595 2.863133 3.512247 1.494394 2.160314 4.179488 3.906597 4.942510 5.680547 4.714468 5.321892 5.276910 6.261120 0.000000 4.271799 4.586451 4.288428 3.633105 3.264977 3.627173 4.952981 4.895499 5.407727 3.895237 3.268436 4.031140 3.086804 2.959354 4.160074 2.474200 3.341244 4.971884 3.957339 5.673627 6.546476 4.802675 5.164963 5.696292 6.650914 1.340471 0.000000 3.183755 3.258063 3.428681 3.544958 3.474551 3.295226 4.023089 3.645590 3.756126 4.200215 4.086701 4.053280 3.535639 3.957719 4.395353 2.342141 2.561513 4.535361 4.694592 5.482614 6.114889 5.619298 6.326011 6.081399 7.119660 1.205042 2.189158 0.000000 4.996712 5.535474 5.207677 4.261837 3.586030 4.031799 5.958253 5.574099 6.462209 4.397653 3.140905 4.026262 3.070041 2.667296 4.059575 2.950910 3.907366 5.096989 3.461457 5.558328 6.522407 4.095573 4.187814 5.195524 6.034236 2.445154 1.418191 3.503927 0.000000 5.920104 6.488839 6.218221 5.333537 4.669460 5.009738 6.934045 6.396876 7.360308 5.444065 4.210590 4.829804 2.929110 2.168106 3.870142 3.233109 4.294399 5.755664 4.203020 6.036894 6.934893 4.565645 4.523576 5.544674 6.216554 2.983311 2.085031 4.089088 1.100087 0.000000 4.593001 5.366012 5.206674 4.227580 3.239679 3.487092 6.094258 5.068850 6.330437 4.522085 2.669634 3.155973 2.838088 2.688504 3.660698 2.749499 3.552180 4.247597 2.422254 4.611902 5.620934 2.996938 3.137611 4.149965 5.012680 2.672768 2.095291 3.774400 1.100347 1.808738 0.000000 5.429665 5.815412 5.236820 4.122219 3.624315 4.396313 5.892572 6.151290 6.794659 3.990233 3.033321 4.574775 4.166004 3.716309 5.140337 3.977703 4.875242 5.799351 3.879663 6.326654 7.346256 4.612558 4.559343 5.895337 6.747139 3.251848 2.017170 4.134481 1.097836 1.779390 1.788878 0.000000 C11H14B2N3O2(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 0 227.7586 AuxInfo=1/0/N:3,2,4,1,5,20,22,24,12,18,19,6;13,29,16,26,28,27/E:(2,3)(4,5)(6,7)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3HC3HBHC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s20;s19;s22;s20s22;s24;s16;s26;s26;s27;s29;s29;s29;/rC:-1.3047,1.699,-.7949;-2.6843,1.6455,-.8746;-3.4006,1.0814,.178;-2.7136,.6074,1.2944;-1.3345,.694,1.3191;-.6537,1.224,.2839;-4.4884,1.0067,.1274;-.6486,2.0991,-1.5713;-3.1848,2.0211,-1.7665;-3.2384,.157,2.1365;-.7017,.3399,2.1357;.9054,1.2118,.2966;1.7558,-2.2577,-1.2199;1.7749,-3.1857,-.6457;2.6801,-1.9762,-1.7298;.671,-1.4903,-1.333;.7078,-.5946,-1.9585;1.5073,1.7877,-.8517;1.4832,.5811,1.4282;2.8179,1.7085,-.897;3.299,2.1515,-1.7891;2.7964,.492,1.4078;3.2603,-.0058,2.2801;3.6526,1.0334,.2294;4.8593,.9364,.1912;-.7024,-1.7596,-.8092;-.8951,-2.3945,.3556;-1.6671,-1.3987,-1.4346;.1018,-2.5917,1.3448;.6493,-3.5306,1.1749;.7991,-1.7424,1.4019;-.4344,-2.6772,2.299; 0.5720448 0.4040535 0.3190690 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= 339 339 339 339 339 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -791.158072730839 -791.158072731 1 0.7583 7.831453791855e+02 -4.399970099902e+03 1.545267595451e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572624314 LenY= 1572508273 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. 0.7583 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9628 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.32D-14 1.01D-09 XBig12= 2.68D+02 8.11D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.32D-14 1.01D-09 XBig12= 3.31D+01 1.68D+00. 96 vectors produced by pass 2 Test12= 3.32D-14 1.01D-09 XBig12= 1.53D+00 2.67D-01. 96 vectors produced by pass 3 Test12= 3.32D-14 1.01D-09 XBig12= 4.42D-02 5.03D-02. 96 vectors produced by pass 4 Test12= 3.32D-14 1.01D-09 XBig12= 5.89D-04 3.97D-03. 96 vectors produced by pass 5 Test12= 3.32D-14 1.01D-09 XBig12= 5.93D-06 2.54D-04. 96 vectors produced by pass 6 Test12= 3.32D-14 1.01D-09 XBig12= 4.65D-08 1.97D-05. 75 vectors produced by pass 7 Test12= 3.32D-14 1.01D-09 XBig12= 3.94D-10 2.21D-06. 16 vectors produced by pass 8 Test12= 3.32D-14 1.01D-09 XBig12= 3.62D-12 1.75D-07. 3 vectors produced by pass 9 Test12= 3.32D-14 1.01D-09 XBig12= 3.82D-14 1.19D-08. 1 vectors produced by pass 10 Test12= 3.32D-14 1.01D-09 XBig12= 4.78D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 767 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.029 -6.512 121.909 -0.712 -28.229 145.010 249.009 -11.036 137.509 4.638 -37.019 178.406 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 C C C C C N H H H H H B C H H C H N N C H C H B H C O O C H H H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 1 13 1 11 1 13 17 17 13 1 1 1 0.00855 -0.00655 0.00863 -0.00650 0.00836 -0.02541 -0.00068 -0.00065 0.00031 0.00030 -0.00064 0.03008 0.00389 -0.00011 0.00006 0.00150 0.00045 -0.01224 -0.01275 0.00818 -0.00271 0.01083 -0.00294 0.03185 -0.00443 0.00021 -0.00001 0.00012 -0.00025 0.00001 0.00002 0.00000 9.61317 -7.35954 9.70407 -7.30474 9.39448 -8.21157 -3.03946 -2.91889 1.36431 1.34850 -2.88141 43.15128 4.37473 -0.48128 0.26917 1.68476 2.00290 -3.95364 -4.11920 9.19310 -12.11865 12.17716 -13.12329 45.67805 -19.81584 0.23793 0.00384 -0.07136 -0.28394 0.06271 0.07105 0.00548 3.43022 -2.62607 3.46265 -2.60651 3.35218 -2.93009 -1.08456 -1.04153 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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1777 36.6375 38.4032 55.2139 74.4638 91.5477 97.5552 110.6262 135.9415 157.7132 164.1571 185.0925 217.5722 278.3745 308.2099 325.7758 341.4176 343.3336 406.6148 417.5729 452.7146 467.3545 505.5025 562.7411 606.6408 610.8223 654.4931 665.1542 712.9137 718.1786 743.2547 776.2181 804.3301 806.6681 829.8672 879.2576 885.9342 891.7916 910.7286 957.3241 996.8555 1022.6717 1029.4032 1029.8583 1040.3834 1054.6538 1059.4008 1062.3056 1091.7109 1103.7187 1157.8579 1164.2462 1174.5776 1184.1064 1200.5064 1201.3703 1222.1980 1277.7862 1317.8670 1341.9204 1346.4326 1367.2551 1397.3638 1402.3907 1443.0618 1481.1852 1489.3232 1496.0598 1499.2323 1519.3798 1523.8297 1625.0666 1667.0352 1716.8206 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -791.1580727 0.758295 0. 0.750054 1.636E-9 5.02E-6 0.2494928 0.2672698 -790.890803 -790.8898588 -790.9567775 5.5387747,-7.7443317,2.205557,12.0826025,0.155059,-4.2856359 C01 [X(C11H14B2N3O2)] -1.7627419 0.455181 -0.5780978 0.1205203 -0.0461309 0.2425453 0.0315973 0.135897 -0.0542751 -0.1315254 0.0212854 0.0165081 -0.1896493 0.0821515 -0.3308217 0.0407023 -0.1210986 0.1219258 -0.2107124 0.0335435 -0.0084651 0.1036159 -0.0191471 -0.0139532 -0.0659054 0.0366716 -0.0391037 -0.0093337 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0.000001269 227.7586 AuxInfo=1/0/N:3,2,4,1,5,20,22,24,12,18,19,6;13,29,16,26,28,27/E:(2,3)(4,5)(6,7)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3HC3HBHC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s20;s19;s22;s20s22;s24;s16;s26;s26;s27;s29;s29;s29;/rC:-1.1598,-1.2818,1.1373;-2.486,-.9018,1.2342;-3.1572,-.4918,.0851;-2.4853,-.4971,-1.1363;-1.1618,-.8933,-1.1711;-.5196,-1.2681,-.0473;-4.1971,-.165,.1407;-.537,-1.5978,1.9773;-2.975,-.9056,2.2078;-2.9754,-.1807,-2.0566;-.5418,-.9194,-2.0698;1.0009,-1.6087,-.1026;2.6819,1.8573,.3685;2.8441,2.571,-.4411;3.5677,1.5217,.9128;1.475,1.4102,.7179;1.3783,.7278,1.5664;1.5664,-1.9789,1.1447;1.5977,-1.4467,-1.3792;2.8637,-2.1858,1.1328;3.3171,-2.4722,2.1003;2.8975,-1.6514,-1.4179;3.378,-1.5197,-2.4056;3.7206,-2.0381,-.1578;4.9197,-2.207,-.1788;.1478,1.831,.1751;-.0082,2.1605,-1.1148;-.8134,1.8742,.9006;.9191,1.8601,-2.145;1.6625,2.6632,-2.2566;1.4169,.8925,-1.9818;.3323,1.8071,-3.0714; Gaussian 16 28-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C11H14B2N3O2)] 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 0 227.7586 AuxInfo=1/0/N:3,2,4,1,5,20,22,24,12,18,19,6;13,29,16,26,28,27/E:(2,3)(4,5)(6,7)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3HC3HBHC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s20;s19;s22;s20s22;s24;s16;s26;s26;s27;s29;s29;s29;/rC:-1.1598,-1.2818,1.1373;-2.486,-.9018,1.2342;-3.1572,-.4918,.0851;-2.4853,-.4971,-1.1363;-1.1618,-.8933,-1.1711;-.5196,-1.2681,-.0473;-4.1971,-.165,.1407;-.537,-1.5978,1.9773;-2.975,-.9056,2.2078;-2.9754,-.1807,-2.0566;-.5418,-.9194,-2.0698;1.0009,-1.6087,-.1026;2.6819,1.8573,.3685;2.8441,2.571,-.4411;3.5677,1.5217,.9128;1.475,1.4102,.7179;1.3783,.7278,1.5664;1.5664,-1.9789,1.1447;1.5977,-1.4467,-1.3792;2.8637,-2.1858,1.1328;3.3171,-2.4722,2.1003;2.8975,-1.6514,-1.4179;3.378,-1.5197,-2.4056;3.7206,-2.0381,-.1578;4.9197,-2.207,-.1788;.1478,1.831,.1751;-.0081,2.1605,-1.1148;-.8134,1.8742,.9006;.9191,1.8601,-2.145;1.6625,2.6632,-2.2566;1.4169,.8925,-1.9818;.3323,1.8071,-3.0714; chk=10_adduct_COOMe_3.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 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 14 14 12 1 12 1 11 1 12 16 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 2 2 0 1 0 1 3 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "10_adduct_COOMe_3.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 858 A 754 A 754 1156 858 64 63 1280.4260786186 32 32 32 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 -0.0270260841 0.000000 1.382923 0.000000 2.391810 1.392504 0.000000 2.746277 2.404759 1.393937 0.000000 2.340917 2.745739 2.391820 1.382030 0.000000 1.346649 2.375532 2.752652 2.375828 1.347546 0.000000 3.386126 2.160248 1.091532 2.161303 3.385965 3.844052 0.000000 1.092395 2.198921 3.416017 3.834313 3.286213 2.051333 4.338530 0.000000 2.140647 1.089577 2.170404 3.404385 3.834758 3.353537 2.513026 2.544841 0.000000 3.835408 3.404267 2.171787 1.089669 2.140416 3.354289 2.514160 4.922083 4.325657 0.000000 3.286194 3.833589 3.415590 2.197037 1.092086 2.052485 4.337818 4.103582 4.921266 2.543283 0.000000 2.512626 3.800712 4.309582 3.802378 2.516091 1.559160 5.400323 2.586783 4.651962 4.654984 2.593272 0.000000 5.020331 5.921915 6.300210 5.874249 4.970887 4.493289 7.173735 4.988684 6.558753 6.483771 4.903791 3.880804 0.000000 5.776429 6.578541 6.758150 6.188596 5.346159 5.119332 7.576509 5.887223 7.277773 6.636895 5.128328 4.580594 1.091394 0.000000 5.500925 6.528759 7.068488 6.701744 5.704677 5.040885 7.983399 5.264356 7.097659 7.384338 5.634117 4.173642 1.092527 1.859467 0.000000 3.790128 4.615349 5.047257 4.770695 3.978336 3.425889 5.915036 3.831723 5.233103 5.480433 4.155217 3.164153 1.333629 2.136661 2.104752 0.000000 3.265692 4.207018 4.924653 4.871564 4.071109 3.192044 5.823709 3.040653 4.693717 5.736425 4.429661 2.896073 2.100002 3.094516 2.418901 1.093122 0.000000 2.813968 4.194059 5.064243 4.880086 3.739590 2.505474 6.125106 2.294068 4.786097 5.840428 3.987532 1.418689 4.069764 4.984854 4.038989 3.417071 2.745763 0.000000 3.736876 4.878861 5.066029 4.199023 2.822090 2.507736 6.126419 3.980702 5.836904 4.793244 2.309230 1.418475 3.891746 4.309860 4.236212 3.546060 3.667798 2.579627 0.000000 4.123892 5.502611 6.341831 6.050859 4.814895 3.698855 7.411084 3.553035 6.073372 6.949020 4.843375 2.308539 4.118684 5.010426 3.780165 3.877085 3.298993 1.313790 2.908479 0.000000 4.731540 6.073922 7.063959 6.931416 5.766727 4.558720 8.101078 3.953986 6.485133 7.882067 5.889993 3.311042 4.706052 5.667094 4.174248 4.514115 3.779399 2.054600 4.014306 1.106144 0.000000 4.809144 6.047932 6.345276 5.512388 4.136812 3.701598 7.414346 4.829713 6.941809 6.087875 3.576273 2.308413 3.943167 4.334239 3.993776 3.994840 4.107855 2.906224 1.316382 2.606287 3.636916 0.000000 5.762083 6.929427 7.068875 6.085713 4.746179 4.562501 8.105696 5.877398 7.875443 6.502405 3.979755 3.310958 4.425429 4.569273 4.505372 4.686427 4.982677 4.012222 2.056322 3.637110 4.605852 1.106287 0.000000 5.105648 6.461434 7.053590 6.468773 5.116096 4.310886 8.141723 4.783234 7.190934 7.203598 4.803664 2.753872 4.065678 4.700217 3.720468 4.207154 4.013595 2.518022 2.519548 1.556126 2.334507 1.553977 2.332132 0.000000 6.288778 7.651410 8.261168 7.659924 6.300347 5.521245 9.348168 5.898751 8.349604 8.364498 5.921300 3.964890 4.671740 5.215877 4.113676 5.074808 4.919300 3.612228 3.613106 2.438762 2.798669 2.435832 2.794244 1.211139 0.000000 3.510761 3.940420 4.040563 3.751383 3.308997 3.177913 4.781607 3.933645 4.623087 4.333832 3.616638 3.554846 2.541595 2.863133 3.512247 1.494394 2.160314 4.179488 3.906597 4.942510 5.680547 4.714468 5.321892 5.276910 6.261120 0.000000 4.271799 4.586451 4.288428 3.633105 3.264977 3.627173 4.952981 4.895499 5.407727 3.895237 3.268436 4.031140 3.086804 2.959354 4.160074 2.474200 3.341244 4.971884 3.957339 5.673627 6.546476 4.802675 5.164963 5.696292 6.650914 1.340471 0.000000 3.183755 3.258063 3.428681 3.544958 3.474551 3.295226 4.023089 3.645590 3.756126 4.200215 4.086701 4.053280 3.535639 3.957719 4.395353 2.342141 2.561513 4.535361 4.694592 5.482614 6.114889 5.619298 6.326011 6.081399 7.119660 1.205042 2.189158 0.000000 4.996712 5.535474 5.207677 4.261837 3.586030 4.031799 5.958253 5.574099 6.462209 4.397653 3.140905 4.026262 3.070041 2.667296 4.059575 2.950910 3.907366 5.096989 3.461457 5.558328 6.522407 4.095573 4.187814 5.195524 6.034236 2.445154 1.418191 3.503927 0.000000 5.920104 6.488839 6.218221 5.333537 4.669460 5.009738 6.934045 6.396876 7.360308 5.444065 4.210590 4.829804 2.929110 2.168106 3.870142 3.233109 4.294399 5.755664 4.203020 6.036894 6.934893 4.565645 4.523576 5.544674 6.216554 2.983311 2.085031 4.089088 1.100087 0.000000 4.593001 5.366012 5.206674 4.227580 3.239679 3.487092 6.094258 5.068850 6.330437 4.522085 2.669634 3.155973 2.838088 2.688504 3.660698 2.749499 3.552180 4.247597 2.422254 4.611902 5.620934 2.996938 3.137611 4.149965 5.012680 2.672768 2.095291 3.774400 1.100347 1.808738 0.000000 5.429665 5.815412 5.236820 4.122219 3.624315 4.396313 5.892572 6.151290 6.794659 3.990233 3.033321 4.574775 4.166004 3.716309 5.140337 3.977703 4.875242 5.799351 3.879663 6.326654 7.346256 4.612558 4.559343 5.895337 6.747139 3.251848 2.017170 4.134481 1.097836 1.779390 1.788878 0.000000 C11H14B2N3O2(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 0 227.7586 AuxInfo=1/0/N:3,2,4,1,5,20,22,24,12,18,19,6;13,29,16,26,28,27/E:(2,3)(4,5)(6,7)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2;1.3,3.3,4.3,5.1/rA:32nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3HC3HBHC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s20;s19;s22;s20s22;s24;s16;s26;s26;s27;s29;s29;s29;/rC:-1.3047,1.699,-.7949;-2.6843,1.6455,-.8746;-3.4006,1.0814,.178;-2.7136,.6074,1.2944;-1.3345,.694,1.3191;-.6537,1.224,.2839;-4.4884,1.0067,.1274;-.6486,2.0991,-1.5713;-3.1848,2.0211,-1.7665;-3.2384,.157,2.1365;-.7017,.3399,2.1357;.9054,1.2118,.2966;1.7558,-2.2577,-1.2199;1.7749,-3.1857,-.6457;2.6801,-1.9762,-1.7298;.671,-1.4903,-1.333;.7078,-.5946,-1.9585;1.5073,1.7877,-.8517;1.4832,.5811,1.4282;2.8179,1.7085,-.897;3.299,2.1515,-1.7891;2.7964,.492,1.4078;3.2603,-.0058,2.2801;3.6526,1.0334,.2294;4.8593,.9364,.1912;-.7024,-1.7596,-.8092;-.8951,-2.3945,.3556;-1.6671,-1.3987,-1.4346;.1018,-2.5917,1.3448;.6493,-3.5306,1.1749;.7991,-1.7424,1.4019;-.4344,-2.6772,2.299; 0.5720448 0.4040535 0.3190690 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= 850 850 850 850 850 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -791.614026179146 -791.714082422009 -0.100056242863 -792.023219384833 -0.309136962825 -792.023958146186 -0.000738761353 -792.024014837486 -0.000056691300 -792.024043027344 -0.000028189858 -792.024044119507 -0.000001092164 -792.024044495543 -0.000000376035 -792.024044662764 -0.000000167221 -792.024044759446 -0.000000096682 -792.024044799273 -0.000000039827 -792.024044810150 -0.000000010877 -792.024044814145 -0.000000003995 -792.024044815332 -0.000000001187 -792.024044815867 -0.000000000536 -792.024044815985 -0.000000000117 -792.024044816 16 0.7582 7.879569874502e+02 -4.406394874339e+03 1.546014789539e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571373298 LenY= 1570636276 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. 0.7582 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 C C C C C N H H H H H B C H H C H N N C H C H B H C O O C H H H 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 1 13 1 11 1 13 17 17 13 1 1 1 0.00304 -0.00321 0.00306 -0.00321 0.00291 -0.01488 -0.00065 -0.00061 0.00028 0.00028 -0.00060 0.00717 0.00237 -0.00010 0.00005 0.00150 0.00045 -0.00867 -0.00911 -0.00652 -0.00266 -0.00595 -0.00288 0.00468 -0.00480 0.00009 -0.00001 0.00009 -0.00020 0.00002 0.00000 -0.00000 3.41564 -3.61295 3.44269 -3.60472 3.27643 -4.80676 -2.90776 -2.72396 1.25300 1.23802 -2.70063 10.28346 2.66346 -0.42867 0.20316 1.68846 2.02084 -2.80102 -2.94297 -7.33180 -11.90251 -6.68563 -12.85692 6.71782 -21.44511 0.09970 0.00644 -0.05337 -0.22223 0.07504 0.01307 -0.00938 1.21878 -1.28919 1.22844 -1.28625 1.16911 -1.71517 -1.03756 -0.97198 0.44710 0.44176 -0.96365 3.66939 0.95039 -0.15296 0.07249 0.60248 0.72109 -0.99947 -1.05012 -2.61617 -4.24711 -2.38560 -4.58767 2.39709 -7.65215 0.03558 0.00230 -0.01904 -0.07930 0.02677 0.00466 -0.00335 1.13933 -1.20515 1.14836 -1.20241 1.09290 -1.60336 -0.96992 -0.90862 0.41796 0.41296 -0.90083 3.43019 0.88844 -0.14299 0.06777 0.56321 0.67408 -0.93432 -0.98167 -2.44562 -3.97025 -2.23009 -4.28861 2.24082 -7.15332 0.03326 0.00215 -0.01780 -0.07413 0.02503 0.00436 -0.00313 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 -0.019416 0.013046 -0.021609 0.012910 -0.019293 0.025287 0.003920 0.001372 0.001736 0.001708 0.001504 -0.074718 -0.006184 -0.001802 -0.001266 0.001181 -0.000901 -0.026448 -0.029347 -0.094802 -0.012664 -0.104719 -0.013847 -0.097290 0.019245 0.000346 0.000374 0.002266 -0.000472 -0.000488 -0.000779 -0.000143 0.031022 -0.017038 0.034032 -0.016892 0.030803 -0.038606 -0.000898 -0.001697 -0.000988 -0.001075 -0.002166 0.102085 -0.000837 0.002904 0.002134 0.000948 0.000124 0.033957 0.044072 0.119917 0.000854 0.136660 0.001914 0.131073 -0.004861 0.001149 0.000790 -0.003266 0.001664 0.001422 0.002878 0.000678 -0.011606 0.003992 -0.012423 0.003982 -0.011510 0.013319 -0.003022 0.000325 -0.000748 -0.000633 0.000662 -0.027367 0.007020 -0.001102 -0.000868 -0.002129 0.000777 -0.007510 -0.014725 -0.025115 0.011810 -0.031941 0.011933 -0.033783 -0.014384 -0.001496 -0.001163 0.001000 -0.001193 -0.000934 -0.002099 -0.000535 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 -0.005241 0.002295 -0.005295 0.002153 -0.002781 0.001815 0.000168 -0.000568 0.000216 -0.000049 0.000363 0.006281 0.002949 0.000955 0.001580 0.000061 0.001743 0.010613 0.011242 0.022884 0.004381 0.020136 -0.002865 0.022967 -0.001882 0.002001 0.001307 0.001064 0.001263 0.000923 0.002162 0.001002 -0.001236 0.001017 -0.002439 0.001203 -0.002451 0.000910 0.000201 0.001065 -0.000216 0.000356 -0.001208 0.003534 0.002800 0.000299 0.000073 0.000809 0.002213 0.012283 0.000459 0.009096 -0.006056 0.014006 0.007231 0.011389 -0.000957 0.000739 -0.000091 -0.001252 -0.000544 -0.000242 -0.000982 -0.000573 0.026512 -0.013081 0.028370 -0.012841 0.026423 -0.031790 0.001305 -0.001911 -0.000234 -0.000176 -0.001504 0.093225 0.008264 0.000491 0.003415 -0.001661 0.003746 0.046481 0.045703 0.115269 -0.007650 0.125006 -0.008527 0.116590 0.006755 0.001247 0.000038 -0.000218 -0.000981 -0.000528 -0.002383 -0.000911 -0.2346 -0.4363 0.8687 0.9686 -0.0291 0.2469 -0.0825 0.8993 0.4294 -0.0246 -0.0196 0.0442 -3.299 -2.627 5.926 -1.177 -0.937 2.115 -1.101 -0.876 1.977 1 C 13 -0.0685 0.8998 0.431 0.0249 -0.4303 0.9023 0.9973 0.0726 0.007 -0.0235 0.0103 0.0132 -3.151 1.377 1.774 -1.124 0.491 0.633 -1.051 0.459 0.592 2 C 13 -0.0163 -0.4292 0.9031 0.9964 0.0684 0.0506 -0.0835 0.9006 0.4265 -0.0259 -0.0221 0.048 -3.47 -2.965 6.436 -1.238 -1.058 2.296 -1.158 -0.989 2.147 3 C 13 -0.0681 0.9007 0.429 -0.0535 -0.4327 0.9 0.9962 0.0383 0.0777 -0.0232 0.0101 0.0131 -3.109 1.353 1.756 -1.109 0.483 0.627 -1.037 0.451 0.586 4 C 13 0.1999 -0.4148 0.8877 0.9782 0.1368 -0.1564 -0.0566 0.8996 0.4331 -0.0244 -0.0193 0.0437 -3.275 -2.589 5.864 -1.169 -0.924 2.092 -1.093 -0.863 1.956 5 C 13 -0.0257 0.9032 0.4285 0.9996 0.0294 -0.0021 0.0145 -0.4283 0.9035 -0.0537 0.0253 0.0284 -2.073 0.977 1.095 -0.74 0.349 0.391 -0.691 0.326 0.365 6 N 14 -0.0146 -0.4283 0.9035 -0.0563 0.9025 0.427 0.9983 0.0447 0.0373 -0.0036 -3.0E-4 0.0039 -1.944 -0.155 2.1 -0.694 -0.055 0.749 -0.649 -0.052 0.7 7 H 1 -0.0162 0.8542 0.5196 0.722 0.3696 -0.585 0.6917 -0.3657 0.6227 -0.0028 2.0E-4 0.0026 -1.52 0.117 1.403 -0.542 0.042 0.501 -0.507 0.039 0.468 8 H 1 -0.0265 0.8607 0.5084 0.1234 -0.5019 0.8561 0.992 0.0854 -0.093 -0.0011 -6.0E-4 0.0018 -0.604 -0.343 0.947 -0.216 -0.122 0.338 -0.202 -0.114 0.316 9 H 1 -0.0272 0.9378 0.3461 -0.1487 -0.3461 0.9263 0.9885 -0.0262 0.1488 -0.0011 -6.0E-4 0.0018 -0.608 -0.333 0.94 -0.217 -0.119 0.336 -0.203 -0.111 0.314 10 H 1 0.0371 0.9127 0.407 0.6781 -0.3221 0.6606 0.734 0.2515 -0.6309 -0.0028 2.0E-4 0.0027 -1.506 0.083 1.423 -0.537 0.03 0.508 -0.502 0.028 0.475 11 H 1 -0.1769 -0.4512 0.8747 0.9837 -0.1099 0.1423 0.0319 0.8856 0.4633 -0.0762 -0.0749 0.1511 -13.042 -12.825 25.867 -4.654 -4.576 9.23 -4.35 -4.278 8.628 12 B 11 0.8294 -0.5392 0.1459 0.5211 0.6528 -0.5499 0.2013 0.5321 0.8224 -0.0076 -0.0054 0.0131 -1.021 -0.731 1.752 -0.364 -0.261 0.625 -0.341 -0.244 0.584 13 C 13 0.9612 -0.1638 -0.2219 0.1952 -0.164 0.9669 0.1948 0.9728 0.1257 -0.002 -0.0011 0.0032 -1.085 -0.6 1.685 -0.387 -0.214 0.601 -0.362 -0.2 0.562 14 H 1 0.3836 -0.5597 0.7346 0.8953 0.0304 -0.4444 0.2264 0.8281 0.5128 -0.0034 -0.0012 0.0047 -1.831 -0.666 2.497 -0.653 -0.238 0.891 -0.611 -0.222 0.833 15 H 1 -0.1809 0.3842 0.9054 0.8669 0.4971 -0.0377 -0.4645 0.778 -0.423 -0.003 0.0012 0.0018 -0.402 0.158 0.244 -0.143 0.057 0.087 -0.134 0.053 0.081 16 C 13 -0.1485 -0.6906 0.7079 0.9024 -0.3875 -0.1887 0.4046 0.6107 0.6807 -0.0033 -0.0021 0.0055 -1.783 -1.127 2.909 -0.636 -0.402 1.038 -0.595 -0.376 0.971 17 H 1 -0.3865 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-0.0941 0.1937 -17.05 -16.112 33.162 -6.084 -5.749 11.833 -5.687 -5.374 11.062 24 B 11 -5.0E-4 -0.4604 0.8877 0.1009 0.8831 0.4581 0.9949 -0.0898 -0.0461 -0.0179 -0.0016 0.0195 -9.544 -0.839 10.383 -3.405 -0.299 3.705 -3.183 -0.28 3.463 25 H 1 0.0473 -0.3944 0.9177 0.802 -0.5326 -0.2702 0.5954 0.7489 0.2911 -0.002 -0.0012 0.0032 -0.268 -0.165 0.433 -0.095 -0.059 0.154 -0.089 -0.055 0.144 26 C 13 0.1641 -0.1275 0.9782 0.7425 -0.6368 -0.2076 0.6494 0.7604 -0.0098 -0.0012 -7.0E-4 0.0019 0.086 0.052 -0.138 0.031 0.019 -0.049 0.029 0.017 -0.046 27 O 17 -0.1834 0.983 -0.0035 0.4915 0.0948 0.8657 0.8513 0.157 -0.5006 -0.0035 3.0E-4 0.0032 0.251 -0.019 -0.231 0.089 -0.007 -0.083 0.084 -0.006 -0.077 28 O 17 0.2618 0.1868 0.9469 0.8741 -0.4619 -0.1505 0.4093 0.867 -0.2842 -0.0015 -0.001 0.0026 -0.206 -0.14 0.347 -0.074 -0.05 0.124 -0.069 -0.047 0.116 29 C 13 0.1966 0.1336 0.9713 0.9084 -0.3977 -0.1291 0.369 0.9077 -0.1996 -0.0011 -9.0E-4 0.0019 -0.563 -0.457 1.021 -0.201 -0.163 0.364 -0.188 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-06-28T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-792.0240448 S2=0.758168 S2-1=0. S2A=0.750052 RMSD=8.380e-09 Dipole=-1.7501731,0.4692401,-0.591521 Quadrupole=5.9403831,-8.0713136,2.1309305,11.8426654,0.2488035,-4.5561333 PG=C01 [X(C11H14B2N3O2)] 0 -1.1598432889 -1.2818204967 1.1373451524 0 -2.4860103878 -0.9018449506 1.2341706599 0 -3.1571606366 -0.4917829523 0.0850518826 0 -2.4853018758 -0.4970579006 -1.1362746084 0 -1.1617651488 -0.8933447139 -1.1711119618 0 -0.5195548132 -1.2680703178 -0.0472668693 0 -4.1971488927 -0.1650191524 0.140659682 0 -0.5370048053 -1.5978086485 1.977315914 0 -2.9750270726 -0.9056213555 2.2078374347 0 -2.9754135119 -0.1806719269 -2.0566386502 0 -0.5418150325 -0.9193956852 -2.0697966306 0 1.0009250314 -1.6087425619 -0.1026119544 0 2.6818767222 1.8572502601 0.3684846155 0 2.8441200366 2.5709578517 -0.4411078367 0 3.5677338836 1.5217068996 0.9128028613 0 1.4749921737 1.4101690464 0.7179343251 0 1.3783167935 0.7277574719 1.5663937404 0 1.5664044011 -1.9789097786 1.1447407006 0 1.5977136132 -1.4466742579 -1.3791885099 0 2.8637466583 -2.1858052927 1.132801596 0 3.3171209498 -2.4722247472 2.1002569768 0 2.8974960875 -1.6514423025 -1.4178940868 0 3.3780385535 -1.5197476159 -2.4056219478 0 3.7205569781 -2.0381227006 -0.1577772585 0 4.9196846974 -2.2069689787 -0.1787734052 0 0.1477818656 1.8310139143 0.175148025 0 -0.0081504326 2.1605179053 -1.1148037551 0 -0.8134478373 1.8741678252 0.9006146034 0 0.9190523172 1.8600820703 -2.1449972087 0 1.6624788014 2.6632389967 -2.2565670947 0 1.4168579193 0.8924533409 -1.9817573446 0 0.3323102426 1.8071012342 -3.071371827