Gaussian 16 GINC-BERON212 GRUFOR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 68 68 335 (5D, 7F) def2SVP 87 87 C1[X(C14H11BN4O)] C1[X(C14H11BN4O)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 250.98699999999997 0 1 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,20.1/rA:31nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;s3;/rC:2.4276,0,-.1776;3.6486,0,-.2547;-.6032,0,-.5191;1.6692,-1.28,-.0853;1.6691,1.28,-.0853;.2544,1.3201,-.1531;.2545,-1.3201,-.1531;2.4059,2.4528,.1048;1.732,3.6541,.2637;.3354,3.609,.2363;-.3736,2.5084,.0344;3.4963,2.3849,.1314;2.2594,4.5979,.4198;-.2392,4.5329,.3914;.3355,-3.609,.2363;1.7321,-3.6541,.2637;2.4059,-2.4528,.1049;-.3735,-2.5085,.0344;3.4964,-2.3848,.1314;-.239,-4.5329,.3914;2.2595,-4.5979,.4198;-2.0878,0,.1321;-4.2581,-.675,.1081;-4.2581,.6749,.1081;-5.1082,-1.3538,.1734;-5.1082,1.3537,.1734;-2.9678,1.1177,-.2308;-2.6262,2.0091,.1109;-2.9677,-1.1177,-.2308;-2.6262,-2.0091,.1109;-.6748,0,-1.7596; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=18_H.log chk=18_H.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 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 12 12 1 1 14 1 14 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 0 0 1 1 2 1 2 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 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 23 23 23 24 24 27 29 2 4 5 6 7 22 31 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 27 29 24 25 29 26 27 28 30 1.2235 1.4907 1.4907 1.6162 1.6162 1.6212 1.2425 1.4169 1.398 1.4169 1.398 1.3571 1.3571 1.3865 1.0929 1.3976 1.0924 1.3246 1.099 1.3976 1.3246 1.099 1.3865 1.0924 1.0929 1.4681 1.4681 1.3499 1.0898 1.4056 1.0898 1.4056 1.0139 1.0139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 27 24 24 25 23 23 26 22 22 24 22 22 23 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 23 23 23 24 24 24 27 27 27 29 29 29 4 5 5 7 22 31 22 31 31 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 27 29 29 25 29 29 26 27 27 24 28 28 23 30 30 120.774 120.7739 118.3369 109.5236 113.2635 104.8726 113.2636 104.8728 110.3867 121.9573 117.4287 120.5968 121.9573 117.4288 120.5966 121.1705 120.0627 118.6961 121.1704 120.0628 118.696 119.0963 118.49 122.4114 117.0965 122.0266 120.8701 124.3756 119.5093 116.115 120.0619 124.3755 119.5094 116.115 117.0965 120.87 122.0267 119.0963 118.4901 122.4113 120.0619 116.7152 116.7153 99.1645 128.5221 108.3606 122.2989 128.5222 108.3605 122.2988 104.5237 112.5895 120.3238 104.5238 112.5894 120.3237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2 2 5 5 2 2 4 4 7 7 22 22 31 31 6 6 22 22 31 31 6 6 7 7 31 31 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 29 29 3 3 27 27 25 25 29 29 24 24 25 25 23 23 26 26 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 27 27 27 27 29 29 29 29 24 24 24 24 29 29 29 29 27 27 27 27 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 27 29 27 29 27 29 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 24 28 24 28 23 30 23 30 26 27 26 27 22 30 22 30 22 28 22 28 -172.4425 9.0637 11.4301 -167.0637 172.4422 -9.0639 -11.4303 167.0635 23.9955 -159.1037 151.4825 -31.6167 -88.0867 88.8141 -23.9957 159.1043 -151.4827 31.6174 88.0864 -88.8135 58.7815 175.7116 -175.7124 -58.7823 -58.4653 58.4648 7.7442 -175.3144 -173.8089 3.1324 176.747 -2.7171 -1.7683 178.7675 -7.7438 175.314 173.8093 -3.1329 -176.7468 2.7172 1.7686 -178.7674 -174.9984 1.9787 174.9979 -1.9783 0.6534 179.709 -178.7886 0.267 -1.8899 177.9971 179.0429 -1.07 0.5327 -179.3578 1.8897 -179.043 -177.9971 1.0702 -0.5327 179.3576 -0.6533 178.7888 -179.709 -0.2669 162.5122 -65.2141 36.2854 168.5591 -162.5117 65.2148 -36.285 -168.5585 0.0001 -169.6768 169.6776 0.0007 23.8455 151.5237 -165.7013 -38.0231 -23.8466 -151.525 165.7008 38.0224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 355 A 335 A 577 355 1405.5024408913 31 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 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00561 0.00827 0.00924 0.01095 0.01147 0.01243 0.01403 0.01647 0.01663 0.01786 0.01931 0.02164 0.02168 0.02168 0.02178 0.02205 0.02208 0.02295 0.02297 0.02364 0.02391 0.02423 0.02585 0.03834 0.04024 0.04648 0.05387 0.06512 0.06877 0.14374 0.15952 0.15996 0.15998 0.15999 0.16000 0.16000 0.16002 0.16023 0.16074 0.16137 0.21570 0.21771 0.22006 0.22084 0.22094 0.22701 0.22912 0.23296 0.23416 0.23613 0.24615 0.24795 0.24942 0.24988 0.25307 0.27185 0.27953 0.32430 0.32828 0.33785 0.33797 0.34377 0.34481 0.34482 0.34535 0.34537 0.34830 0.34839 0.37954 0.40129 0.41181 0.41255 0.43833 0.44134 0.44359 0.44873 0.45001 0.45666 0.46683 0.46946 0.49582 0.52356 0.52390 0.56836 0.58848 0.59102 0.93668 -3.37640386e-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 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.29828 2.83084 2.83085 3.02894 3.02894 3.01178 2.33385 2.66049 2.64059 2.66049 2.64059 2.55577 2.55577 2.62358 2.06428 2.63569 2.06187 2.51500 2.07103 2.63569 2.51500 2.07103 2.62358 2.06187 2.06428 2.52693 2.52693 2.57617 2.05076 2.60421 2.05076 2.60421 1.95097 1.95097 2.10429 2.10429 2.07280 1.95925 1.95575 1.86572 1.95574 1.86572 1.85366 2.12798 2.06559 2.08925 2.12798 2.06559 2.08925 2.09401 2.08791 2.10024 2.09401 2.08791 2.10024 2.07633 2.07450 2.13232 2.05752 2.12330 2.10224 2.15812 2.09415 2.03091 2.08371 2.15812 2.09415 2.03091 2.05752 2.10224 2.12330 2.07633 2.07451 2.13232 2.08371 2.21307 2.21307 1.85674 2.28021 1.85695 2.14602 2.28021 1.85695 2.14602 1.92706 2.04143 2.31146 1.92706 2.04143 2.31146 -3.02795 0.14289 0.17767 -2.93468 3.02795 -0.14288 -0.17767 2.93468 0.40109 -2.78892 2.61988 -0.57013 -1.63934 1.45384 -0.40108 2.78891 -2.61988 0.57011 1.63934 -1.45385 0.47564 -2.69626 2.69631 -0.47559 -1.55562 1.55567 0.12927 -3.06107 -3.04196 0.05089 3.08835 -0.04480 -0.02467 3.12537 -0.12927 3.06108 3.04195 -0.05088 -3.08835 0.04480 0.02466 -3.12537 -3.05769 0.03531 3.05770 -0.03532 0.01474 3.13991 -3.11812 0.00704 -0.03169 3.10809 3.12612 -0.01728 0.00628 -3.13356 0.03169 -3.12612 -3.10809 0.01728 -0.00628 3.13356 -0.01474 3.11812 -3.13990 -0.00705 3.12141 -0.09569 0.00511 3.07120 -3.12141 0.09569 -0.00511 -3.07120 0.00000 -3.13924 3.13923 -0.00000 0.00320 3.05356 -3.14053 -0.09017 -0.00319 -3.05356 3.14053 0.09017 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 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-0.00001 0.00018 0.00005 0.00024 2.29828 2.83086 2.83086 3.02888 3.02888 3.01175 2.33387 2.66048 2.64059 2.66048 2.64059 2.55577 2.55577 2.62358 2.06427 2.63570 2.06187 2.51498 2.07103 2.63570 2.51498 2.07103 2.62358 2.06187 2.06427 2.52699 2.52699 2.57617 2.05077 2.60424 2.05077 2.60424 1.95099 1.95099 2.10430 2.10430 2.07278 1.95928 1.95570 1.86577 1.95571 1.86577 1.85361 2.12798 2.06560 2.08923 2.12798 2.06560 2.08923 2.09404 2.08787 2.10027 2.09403 2.08787 2.10026 2.07633 2.07450 2.13233 2.05753 2.12331 2.10223 2.15812 2.09416 2.03091 2.08370 2.15812 2.09416 2.03091 2.05753 2.10223 2.12331 2.07633 2.07449 2.13233 2.08370 2.21306 2.21307 1.85675 2.28019 1.85698 2.14602 2.28019 1.85697 2.14602 1.92703 2.04145 2.31146 1.92703 2.04145 2.31147 -3.02790 0.14294 0.17774 -2.93461 3.02789 -0.14295 -0.17774 2.93461 0.40091 -2.78889 2.61964 -0.57015 -1.63964 1.45375 -0.40091 2.78891 -2.61964 0.57018 1.63963 -1.45373 0.47547 -2.69611 2.69611 -0.47546 -1.55580 1.55581 0.12914 -3.06103 -3.04208 0.05094 3.08833 -0.04481 -0.02469 3.12535 -0.12913 3.06101 3.04209 -0.05095 -3.08832 0.04482 0.02470 -3.12535 -3.05784 0.03538 3.05783 -0.03537 0.01474 3.13989 -3.11810 0.00705 -0.03169 3.10810 3.12613 -0.01726 0.00625 -3.13360 0.03169 -3.12613 -3.10811 0.01726 -0.00626 3.13360 -0.01474 3.11811 -3.13989 -0.00705 3.12169 -0.09556 0.00512 3.07105 -3.12169 0.09557 -0.00512 -3.07105 -0.00000 -3.13917 3.13917 0.00001 0.00319 3.05337 -3.14059 -0.09041 -0.00320 -3.05338 3.14059 0.09041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.000850 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.626506e-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 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 23 23 23 24 24 27 29 2 4 5 6 7 22 31 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 27 29 24 25 29 26 27 28 30 1.2162 1.498 1.498 1.6028 1.6028 1.5938 1.235 1.4079 1.3973 1.4079 1.3973 1.3525 1.3525 1.3883 1.0924 1.3947 1.0911 1.3309 1.0959 1.3947 1.3309 1.0959 1.3883 1.0911 1.0924 1.3372 1.3372 1.3633 1.0852 1.3781 1.0852 1.3781 1.0324 1.0324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 27 24 24 25 23 23 26 22 22 24 22 22 23 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 23 23 23 24 24 24 27 27 27 29 29 29 4 5 5 7 22 31 22 31 31 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 27 29 29 25 29 29 26 27 27 24 28 28 23 30 30 120.5672 120.5671 118.7628 112.2566 112.0563 106.8978 112.0557 106.8977 106.207 121.9244 118.3494 119.7051 121.9245 118.3493 119.7051 119.9778 119.6287 120.335 119.9779 119.6285 120.3351 118.965 118.8604 122.1728 117.8873 121.6564 120.4495 123.6513 119.9862 116.3624 119.388 123.6514 119.9862 116.3624 117.8873 120.4495 121.6564 118.9649 118.8604 122.1728 119.3879 126.7998 126.7995 106.3831 130.6464 106.3956 122.9578 130.6464 106.3957 122.9578 110.4124 116.9655 132.4371 110.4124 116.9656 132.437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2 2 5 5 2 2 4 4 7 7 22 22 31 31 6 6 22 22 31 31 6 6 7 7 31 31 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 29 29 3 3 27 27 25 25 29 29 24 24 25 25 23 23 26 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 27 27 27 27 29 29 29 29 24 24 24 24 29 29 29 29 27 27 27 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 27 29 27 29 27 29 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 24 28 24 28 23 30 23 30 26 27 26 27 22 30 22 30 22 28 22 -173.4888 8.1869 10.1796 -168.1447 173.489 -8.1867 -10.1795 168.1449 22.9805 -159.7933 150.1079 -32.6659 -93.9273 83.299 -22.9804 159.7927 -150.1081 32.665 93.9274 -83.2995 27.2522 -154.4843 154.4874 -27.2491 -89.1304 89.1331 7.4065 -175.3864 -174.2914 2.9157 176.9493 -2.5671 -1.4133 179.0703 -7.4067 175.3869 174.2911 -2.9153 -176.9495 2.567 1.4131 -179.0704 -175.1929 2.0233 175.1932 -2.0236 0.8445 179.9033 -178.6552 0.4036 -1.8156 178.0805 179.1137 -0.9902 0.3598 -179.5398 1.8157 -179.1137 -178.0804 0.9901 -0.3597 179.5399 -0.8446 178.6551 -179.9033 -0.4037 178.8436 -5.4825 0.2928 175.9667 -178.8438 5.4826 -0.293 -175.9666 0.0 -179.865 179.8648 -0.0003 0.1831 174.9561 -179.9392 -5.1662 -0.1827 -174.956 179.9394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0214434545 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 0 250.98699999999997 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AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,20.1/rA:31nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;s3;/rC:-2.38,-.0001,.0318;-3.5925,-.0002,-.0637;.5443,0,.7367;-1.6172,-1.2892,.0497;-1.6174,1.2891,.0497;-.2314,1.3308,.2934;-.2312,-1.3308,.2934;-2.3091,2.473,-.2193;-1.6033,3.6675,-.2692;-.2246,3.6198,-.0639;.4418,2.5009,.2105;-3.3868,2.4266,-.3912;-2.0988,4.6172,-.4772;.3707,4.5377,-.127;-.2242,-3.6198,-.0639;-1.6029,-3.6677,-.2692;-2.3088,-2.4733,-.2192;.4421,-2.5008,.2105;-3.3866,-2.427,-.3912;.3713,-4.5377,-.127;-2.0983,-4.6174,-.4772;2.061,.0001,.2471;4.0924,-.6814,-.3705;4.0924,.6818,-.3705;4.8804,-1.3883,-.6096;4.8803,1.3888,-.6096;2.8282,1.0708,.0165;2.3743,1.9955,.0853;2.8283,-1.0705,.0164;2.3745,-1.9953,.0852;.5806,0,1.9712; 0.4159265 0.3803303 0.2021488 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= 354 354 354 354 354 MxSgAt= 31 MxSgA2= 31. 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= 354 354 354 354 354 MxSgAt= 31 MxSgA2= 31. 1 2.68405190e+00 -2.13400548e-05 -8.98976131e-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 6 8 5 6 6 6 6 6 6 6 7 1 1 1 6 6 6 7 1 1 1 6 6 6 1 1 7 1 7 1 1 0.009793458 0.000000282 -0.001035885 -0.009504580 -0.000000093 0.000663002 0.030455341 0.000000091 0.018316463 -0.005284853 0.001744437 -0.001393501 -0.005285483 -0.001744228 -0.001394047 0.004758774 0.008378780 0.003474078 0.004758988 -0.008379724 0.003472336 -0.000338040 0.000914530 0.000032874 -0.002003472 -0.001468287 -0.000209755 0.001648151 0.006623719 0.001382531 -0.005937531 -0.009309718 -0.001680178 -0.000474820 -0.000030960 0.000016018 -0.000669037 -0.000784440 -0.000187010 0.000761656 -0.001089071 -0.000227406 0.001647476 -0.006622121 0.001382736 -0.002003488 0.001467548 -0.000209788 -0.000338392 -0.000914404 0.000032782 -0.005937502 0.009309630 -0.001679667 -0.000474646 0.000031060 0.000016000 0.000761615 0.001088808 -0.000227549 -0.000669059 0.000784555 -0.000187032 -0.063100510 0.000000071 -0.145465469 -0.001241618 -0.012744583 -0.025158126 -0.001242481 0.012744063 -0.025160630 0.002028764 0.000515312 0.001289768 0.002028232 -0.000515197 0.001289395 0.018196947 -0.066418934 0.091798753 0.009806582 0.013885885 -0.008465982 0.018195190 0.066418785 0.091797851 0.009806273 -0.013885516 -0.008466466 -0.010141935 -0.000000279 0.006183903 0.145465469 0.024548134 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) Closed 1 1 1 -858.346365943034 -858.346376400743 -0.000010457708 -858.346377229974 -0.000000829231 -858.346377267877 -0.000000037903 -858.346377294577 -0.000000026700 -858.346377295532 -0.000000000955 -858.346377295888 -0.000000000357 -858.346377295920 -0.000000000032 -858.346377295928 -0.000000000008 -858.346377296 9 8.495716696571e+02 -4.839635705906e+03 1.708870185913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572603232 LenY= 1572476766 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. (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT14212.100S 2024-09-25T23:32:37.000 Mulliken charges: 1 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 C O B C C C C C C C N H H H C C C N H H H C C C H H N H N H H 0.208334 -0.232584 -0.051721 -0.156061 -0.156061 0.092883 0.092882 0.051879 -0.059464 0.045876 -0.239753 0.038015 0.026049 0.024425 0.045876 -0.059464 0.051880 -0.239754 0.038015 0.024425 0.026049 0.215146 0.034762 0.034761 0.072858 0.072857 -0.158012 0.175490 -0.158014 0.175491 -0.037066 -0.00000 -19.23327 -14.51290 -14.51288 -14.44204 -14.44203 -10.37863 -10.36716 -10.35778 -10.35717 -10.33918 -10.33918 -10.31614 -10.31614 -10.31537 -10.31537 -10.30483 -10.30483 -10.29860 -10.29857 -6.78547 -1.15497 -1.12259 -1.03374 -1.03323 -1.01056 -0.90049 -0.89337 -0.88250 -0.86599 -0.84285 -0.75608 -0.74968 -0.73739 -0.72521 -0.71763 -0.69642 -0.67911 -0.63858 -0.61479 -0.60772 -0.58743 -0.57802 -0.56781 -0.56459 -0.55461 -0.55414 -0.54415 -0.54399 -0.51587 -0.50532 -0.49142 -0.48944 -0.48551 -0.47516 -0.47514 -0.46512 -0.42773 -0.41851 -0.40953 -0.40607 -0.36640 -0.35887 -0.34487 -0.34102 -0.33343 -0.32563 -0.32247 -0.30925 -0.00215 0.04720 0.05163 0.05825 0.08129 0.08700 0.13489 0.13802 0.15612 0.15953 0.17500 0.18647 0.19852 0.20623 0.21608 0.22839 0.23039 0.23264 0.24276 0.24914 0.26262 0.26542 0.28204 0.28945 0.28976 0.32195 0.33474 0.33647 0.34809 0.35440 0.36287 0.36680 0.36896 0.37757 0.38532 0.39554 0.39849 0.41964 0.41975 0.43106 0.45101 0.45959 0.47641 0.48743 0.49597 0.50366 0.51190 0.51901 0.52818 0.53304 0.54283 0.54521 0.54884 0.55953 0.56015 0.56580 0.57878 0.58750 0.60359 0.61092 0.62605 0.62610 0.62931 0.64827 0.65315 0.66857 0.67582 0.68419 0.68779 0.70544 0.71753 0.72362 0.72829 0.73187 0.73241 0.74026 0.75152 0.75505 0.75806 0.76613 0.78264 0.78423 0.78618 0.79765 0.80200 0.80987 0.81629 0.82151 0.82333 0.83470 0.83555 0.84510 0.85453 0.86496 0.87758 0.88418 0.89032 0.90964 0.92197 0.92481 0.94135 0.96074 0.97327 0.99194 1.02000 1.04362 1.04775 1.06164 1.06253 1.08484 1.10153 1.13672 1.15025 1.15840 1.16124 1.17553 1.19158 1.20264 1.21814 1.23962 1.24557 1.26474 1.26901 1.29407 1.29565 1.29906 1.31349 1.32380 1.33659 1.34569 1.36257 1.36853 1.37438 1.37656 1.38066 1.39053 1.40822 1.41146 1.41219 1.44164 1.46221 1.46426 1.48593 1.51725 1.53454 1.56688 1.58622 1.59273 1.61035 1.62374 1.64369 1.67074 1.68491 1.69893 1.72717 1.73372 1.78245 1.78745 1.79030 1.79111 1.80519 1.80555 1.81644 1.82243 1.84048 1.84830 1.85186 1.85613 1.86112 1.87878 1.88320 1.88477 1.90523 1.91129 1.92786 1.95747 1.97049 1.97861 2.00065 2.00962 2.01341 2.03016 2.03246 2.03598 2.04831 2.06262 2.06693 2.07705 2.09827 2.11402 2.13825 2.14017 2.14765 2.15048 2.17895 2.19388 2.19937 2.21018 2.23169 2.23756 2.24545 2.26691 2.29293 2.30043 2.32999 2.34501 2.35318 2.37650 2.37978 2.39176 2.40838 2.44166 2.45839 2.46002 2.46852 2.49130 2.51002 2.51062 2.51171 2.51738 2.54396 2.55656 2.58063 2.58402 2.61642 2.63199 2.67767 2.69079 2.69460 2.71844 2.74322 2.76569 2.78556 2.79966 2.81256 2.81706 2.83120 2.83377 2.84190 2.85720 2.86944 2.90205 2.91427 2.92093 2.93984 2.94466 2.96692 3.01333 3.05328 3.06896 3.10409 3.10496 3.13029 3.19389 3.20048 3.20605 3.24827 3.26968 3.37889 3.45537 3.46780 3.49541 3.60702 3.67403 3.72852 3.75492 3.75654 1-A. Mulliken charges: 1 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 C O B C C C C C C C N H H H C C C N H H H C C C H H N H N H H 0.212973 -0.220941 -0.116518 -0.154705 -0.154705 0.098062 0.098065 0.053999 -0.060752 0.060616 -0.254703 0.038070 0.028025 0.028352 0.060618 -0.060753 0.053999 -0.254708 0.038070 0.028352 0.028025 0.173718 0.040961 0.040961 0.059639 0.059639 -0.117429 0.173023 -0.117429 0.173022 -0.035546 -0.00000 2.11619963e+00 8.98397920e-05 -8.26998838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3788 0.0002 -2.1020 5.7750 -101.7124 -93.2296 -119.1433 -0.0004 -2.5340 0.0001 2.9827 11.4655 -14.4482 -0.0004 -2.5340 0.0001 134.8288 -0.0017 -5.8388 -5.8452 0.0085 -20.8810 -2.9873 -0.0003 -16.6541 0.0007 -3175.5034 -2857.1556 -207.3758 -0.0080 -70.1191 0.0053 0.0026 -1.3738 0.0002 -953.8150 -625.4562 -620.0856 -0.0021 11.0707 0.0017 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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) 0 1-A -858.3463773 6.427E-9 8.231E-6 2.234016,8.5243279,-10.7583439,-0.0001088,-1.8264046,-0.0001917 C01 [X(C14H11B1N4O1)] -2.1198472 -0.0000487 0.8176037 0.000000665 0.000000430 -0.000001237 0.000005062 -0.000000288 0.000000962 0.000022378 0.000000180 0.000028839 -0.000005795 0.000002532 0.000003931 -0.000006265 -0.000003226 0.000004174 0.000006601 -0.000006665 -0.000009472 0.000006218 0.000007428 -0.000008771 -0.000001272 0.000007900 0.000000962 0.000010274 -0.000004174 0.000002078 -0.000016609 -0.000011291 -0.000002280 -0.000004488 0.000005198 0.000000888 -0.000000899 -0.000002311 0.000000274 -0.000001271 0.000000343 0.000000725 -0.000000284 0.000000152 -0.000001306 -0.000016017 0.000010499 -0.000002222 0.000010110 0.000004181 0.000001935 -0.000001353 -0.000007852 0.000001016 -0.000002867 -0.000006419 0.000001509 -0.000000785 0.000002431 0.000000321 -0.000000259 -0.000000140 -0.000001206 -0.000001301 -0.000000347 0.000000689 0.000013239 -0.000000709 -0.000031137 -0.000009877 0.000005358 0.000004832 -0.000010240 -0.000004520 0.000005943 -0.000000815 0.000000163 -0.000002750 -0.000000754 -0.000000096 -0.000002653 0.000010189 0.000026956 0.000000085 -0.000001279 0.000005202 0.000004195 0.000007854 -0.000024353 0.000001861 0.000000291 -0.000006670 0.000002447 -0.000010450 0.000000110 -0.000004634 250.98699999999997 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,20.1/rA:31nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;s3;/rC:2.3841,0,-.0332;3.5961,0,.0676;-.537,0,-.7511;1.6215,-1.2891,-.0545;1.6214,1.2892,-.0545;.2366,1.3308,-.3044;.2366,-1.3308,-.3044;2.3119,2.4732,.2175;1.6058,3.6677,.2643;.228,3.6198,.0529;-.4371,2.5009,-.2245;3.3889,2.4268,.3942;2.1003,4.6173,.4745;-.3676,4.5377,.1134;.2281,-3.6197,.0529;1.6059,-3.6676,.2643;2.3119,-2.4731,.2175;-.437,-2.5009,-.2245;3.3889,-2.4267,.3942;-.3676,-4.5377,.1134;2.1004,-4.6172,.4745;-2.0559,0,-.2682;-4.09,-.6817,.3404;-4.09,.6816,.3403;-4.879,-1.3886,.576;-4.879,1.3884,.5759;-2.8242,1.0706,-.041;-2.3701,1.9954,-.1078;-2.8241,-1.0707,-.0409;-2.37,-1.9954,-.1077;-.5679,0,-1.9857; Gaussian 16 GINC-BERON212 GRUFOR coments ES64L-G16RevC.02 87 C1[X(C14H11BN4O)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 250.98699999999997 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,20.1/rA:31nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;s3;/rC:2.3841,0,-.0332;3.5961,0,.0676;-.537,0,-.7511;1.6215,-1.2891,-.0545;1.6214,1.2892,-.0545;.2366,1.3308,-.3044;.2366,-1.3308,-.3044;2.3119,2.4732,.2175;1.6058,3.6677,.2643;.228,3.6198,.0529;-.4371,2.5009,-.2245;3.3889,2.4268,.3942;2.1003,4.6173,.4745;-.3676,4.5377,.1134;.2281,-3.6197,.0529;1.6059,-3.6676,.2643;2.3119,-2.4731,.2175;-.437,-2.5009,-.2245;3.3889,-2.4267,.3942;-.3676,-4.5377,.1134;2.1004,-4.6172,.4745;-2.0559,0,-.2682;-4.09,-.6817,.3404;-4.09,.6816,.3403;-4.879,-1.3886,.576;-4.879,1.3884,.5759;-2.8242,1.0706,-.041;-2.3701,1.9954,-.1078;-2.8241,-1.0707,-.0409;-2.37,-1.9954,-.1077;-.5679,0,-1.9857; 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 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 12 12 1 1 14 1 14 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 0 0 1 1 2 1 2 1 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "18_H.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 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 23 23 23 24 24 27 29 2 4 5 6 7 22 31 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 27 29 24 25 29 26 27 28 30 1.2162 1.498 1.498 1.6028 1.6028 1.5938 1.235 1.4079 1.3973 1.4079 1.3973 1.3525 1.3525 1.3883 1.0924 1.3947 1.0911 1.3309 1.0959 1.3947 1.3309 1.0959 1.3883 1.0911 1.0924 1.3372 1.3372 1.3633 1.0852 1.3781 1.0852 1.3781 1.0324 1.0324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 27 24 24 25 23 23 26 22 22 24 22 22 23 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2 2 5 5 2 2 4 4 7 7 22 22 31 31 6 6 22 22 31 31 6 6 7 7 31 31 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 29 29 3 3 27 27 25 25 29 29 24 24 25 25 23 23 26 26 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 27 27 27 27 29 29 29 29 24 24 24 24 29 29 29 29 27 27 27 27 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 27 29 27 29 27 29 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 24 28 24 28 23 30 23 30 26 27 26 27 22 30 22 30 22 28 22 28 -173.4888 8.1869 10.1796 -168.1447 173.489 -8.1867 -10.1795 168.1449 22.9805 -159.7933 150.1079 -32.6659 -93.9273 83.299 -22.9804 159.7927 -150.1081 32.665 93.9274 -83.2995 27.2522 -154.4843 154.4874 -27.2491 -89.1304 89.1331 7.4065 -175.3864 -174.2914 2.9157 176.9493 -2.5671 -1.4133 179.0703 -7.4067 175.3869 174.2911 -2.9153 -176.9495 2.567 1.4131 -179.0704 -175.1929 2.0233 175.1932 -2.0236 0.8445 179.9033 -178.6552 0.4036 -1.8156 178.0805 179.1137 -0.9902 0.3598 -179.5398 1.8157 -179.1137 -178.0804 0.9901 -0.3597 179.5399 -0.8446 178.6551 -179.9033 -0.4037 178.8436 -5.4825 0.2928 175.9667 -178.8438 5.4826 -0.293 -175.9666 0.0 -179.865 179.8648 -0.0003 0.1831 174.9561 -179.9392 -5.1662 -0.1827 -174.956 179.9394 5.1661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00546 0.00663 0.00745 0.01137 0.01138 0.01255 0.01323 0.01510 0.01789 0.01796 0.02006 0.02037 0.02075 0.02279 0.02286 0.02640 0.02767 0.02788 0.02982 0.02988 0.03177 0.03655 0.03974 0.03997 0.04522 0.04720 0.04914 0.05717 0.05837 0.09085 0.09503 0.10469 0.10683 0.10689 0.10857 0.11677 0.11695 0.12534 0.13215 0.13326 0.15597 0.16341 0.19001 0.19220 0.19796 0.20413 0.20580 0.20699 0.20994 0.22307 0.22697 0.22925 0.23285 0.24496 0.25108 0.26270 0.27851 0.29410 0.33961 0.34528 0.35300 0.35504 0.36144 0.36697 0.36748 0.36941 0.37133 0.38395 0.38530 0.39072 0.39754 0.40293 0.43273 0.45003 0.45183 0.46496 0.47083 0.47355 0.48895 0.49601 0.51858 0.52113 0.53168 0.56858 0.57516 0.61027 0.87371 Angle between quadratic step and forces= 68.22 degrees. 1 2 0.00018333 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.29828 2.83084 2.83085 3.02894 3.02894 3.01178 2.33385 2.66049 2.64059 2.66049 2.64059 2.55577 2.55577 2.62358 2.06428 2.63569 2.06187 2.51500 2.07103 2.63569 2.51500 2.07103 2.62358 2.06187 2.06428 2.52693 2.52693 2.57617 2.05076 2.60421 2.05076 2.60421 1.95097 1.95097 2.10429 2.10429 2.07280 1.95925 1.95575 1.86572 1.95574 1.86572 1.85366 2.12798 2.06559 2.08925 2.12798 2.06559 2.08925 2.09401 2.08791 2.10024 2.09401 2.08791 2.10024 2.07633 2.07450 2.13232 2.05752 2.12330 2.10224 2.15812 2.09415 2.03091 2.08371 2.15812 2.09415 2.03091 2.05752 2.10224 2.12330 2.07633 2.07451 2.13232 2.08371 2.21307 2.21307 1.85674 2.28021 1.85695 2.14602 2.28021 1.85695 2.14602 1.92706 2.04143 2.31146 1.92706 2.04143 2.31146 -3.02795 0.14289 0.17767 -2.93468 3.02795 -0.14288 -0.17767 2.93468 0.40109 -2.78892 2.61988 -0.57013 -1.63934 1.45384 -0.40108 2.78891 -2.61988 0.57011 1.63934 -1.45385 0.47564 -2.69626 2.69631 -0.47559 -1.55562 1.55567 0.12927 -3.06107 -3.04196 0.05089 3.08835 -0.04480 -0.02467 3.12537 -0.12927 3.06108 3.04195 -0.05088 -3.08835 0.04480 0.02466 -3.12537 -3.05769 0.03531 3.05770 -0.03532 0.01474 3.13991 -3.11812 0.00704 -0.03169 3.10809 3.12612 -0.01728 0.00628 -3.13356 0.03169 -3.12612 -3.10809 0.01728 -0.00628 3.13356 -0.01474 3.11812 -3.13990 -0.00705 3.12141 -0.09569 0.00511 3.07120 -3.12141 0.09569 -0.00511 -3.07120 0.00000 -3.13924 3.13923 -0.00000 0.00320 3.05356 -3.14053 -0.09017 -0.00319 -3.05356 3.14053 0.09017 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 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0.00003 -0.00002 0.00007 -0.00001 0.00007 -0.00014 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00004 0.00003 0.00006 0.00005 -0.00005 -0.00004 -0.00006 -0.00006 -0.00016 -0.00002 -0.00017 -0.00003 -0.00030 -0.00016 0.00016 0.00003 0.00017 0.00004 0.00030 0.00017 -0.00019 0.00013 -0.00018 0.00014 -0.00018 0.00014 -0.00012 0.00001 -0.00011 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00012 -0.00002 0.00012 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00012 0.00003 0.00011 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00025 0.00016 -0.00001 -0.00011 -0.00025 -0.00016 0.00002 0.00011 -0.00000 0.00008 -0.00008 0.00000 -0.00001 -0.00012 -0.00008 -0.00019 0.00001 0.00012 0.00008 0.00019 2.29828 2.83085 2.83085 3.02887 3.02887 3.01177 2.33388 2.66046 2.64061 2.66046 2.64061 2.55579 2.55579 2.62357 2.06427 2.63572 2.06187 2.51497 2.07103 2.63572 2.51497 2.07103 2.62357 2.06187 2.06427 2.52697 2.52697 2.57616 2.05076 2.60424 2.05076 2.60424 1.95099 1.95099 2.10430 2.10430 2.07278 1.95928 1.95573 1.86579 1.95573 1.86579 1.85353 2.12798 2.06560 2.08924 2.12798 2.06560 2.08924 2.09404 2.08788 2.10026 2.09404 2.08787 2.10026 2.07633 2.07448 2.13234 2.05752 2.12332 2.10223 2.15812 2.09415 2.03091 2.08371 2.15812 2.09415 2.03091 2.05752 2.10223 2.12332 2.07633 2.07448 2.13234 2.08371 2.21307 2.21307 1.85675 2.28020 1.85697 2.14601 2.28020 1.85697 2.14601 1.92704 2.04144 2.31146 1.92704 2.04145 2.31146 -3.02791 0.14292 0.17773 -2.93463 3.02791 -0.14292 -0.17773 2.93463 0.40093 -2.78893 2.61971 -0.57015 -1.63964 1.45368 -0.40093 2.78893 -2.61971 0.57016 1.63964 -1.45368 0.47545 -2.69613 2.69613 -0.47545 -1.55580 1.55580 0.12915 -3.06106 -3.04207 0.05091 3.08834 -0.04480 -0.02468 3.12536 -0.12915 3.06106 3.04207 -0.05091 -3.08834 0.04480 0.02468 -3.12536 -3.05781 0.03534 3.05781 -0.03534 0.01473 3.13989 -3.11812 0.00704 -0.03168 3.10811 3.12614 -0.01726 0.00626 -3.13359 0.03168 -3.12614 -3.10811 0.01726 -0.00626 3.13359 -0.01473 3.11812 -3.13989 -0.00704 3.12166 -0.09553 0.00510 3.07109 -3.12166 0.09553 -0.00510 -3.07109 0.00000 -3.13915 3.13916 0.00000 0.00318 3.05344 -3.14061 -0.09036 -0.00318 -3.05344 3.14061 0.09036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.000687 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.322082e-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 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 23 23 23 24 24 27 29 2 4 5 6 7 22 31 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 27 29 24 25 29 26 27 28 30 1.2162 1.498 1.498 1.6028 1.6028 1.5938 1.235 1.4079 1.3973 1.4079 1.3973 1.3525 1.3525 1.3883 1.0924 1.3947 1.0911 1.3309 1.0959 1.3947 1.3309 1.0959 1.3883 1.0911 1.0924 1.3372 1.3372 1.3633 1.0852 1.3781 1.0852 1.3781 1.0324 1.0324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 27 24 24 25 23 23 26 22 22 24 22 22 23 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 23 23 23 24 24 24 27 27 27 29 29 29 4 5 5 7 22 31 22 31 31 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 27 29 29 25 29 29 26 27 27 24 28 28 23 30 30 120.5672 120.5671 118.7628 112.2566 112.0563 106.8978 112.0557 106.8977 106.207 121.9244 118.3494 119.7051 121.9245 118.3493 119.7051 119.9778 119.6287 120.335 119.9779 119.6285 120.3351 118.965 118.8604 122.1728 117.8873 121.6564 120.4495 123.6513 119.9862 116.3624 119.388 123.6514 119.9862 116.3624 117.8873 120.4495 121.6564 118.9649 118.8604 122.1728 119.3879 126.7998 126.7995 106.3831 130.6464 106.3956 122.9578 130.6464 106.3957 122.9578 110.4124 116.9655 132.4371 110.4124 116.9656 132.437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2 2 5 5 2 2 4 4 7 7 22 22 31 31 6 6 22 22 31 31 6 6 7 7 31 31 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 29 29 3 3 27 27 25 25 29 29 24 24 25 25 23 23 26 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 27 27 27 27 29 29 29 29 24 24 24 24 29 29 29 29 27 27 27 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 27 29 27 29 27 29 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 24 28 24 28 23 30 23 30 26 27 26 27 22 30 22 30 22 28 22 -173.4888 8.1869 10.1796 -168.1447 173.489 -8.1867 -10.1795 168.1449 22.9805 -159.7933 150.1079 -32.6659 -93.9273 83.299 -22.9804 159.7927 -150.1081 32.665 93.9274 -83.2995 27.2522 -154.4843 154.4874 -27.2491 -89.1304 89.1331 7.4065 -175.3864 -174.2914 2.9157 176.9493 -2.5671 -1.4133 179.0703 -7.4067 175.3869 174.2911 -2.9153 -176.9495 2.567 1.4131 -179.0704 -175.1929 2.0233 175.1932 -2.0236 0.8445 179.9033 -178.6552 0.4036 -1.8156 178.0805 179.1137 -0.9902 0.3598 -179.5398 1.8157 -179.1137 -178.0804 0.9901 -0.3597 179.5399 -0.8446 178.6551 -179.9033 -0.4037 178.8436 -5.4825 0.2928 175.9667 -178.8438 5.4826 -0.293 -175.9666 0.0 -179.865 179.8648 -0.0003 0.1831 174.9561 -179.9392 -5.1662 -0.1827 -174.956 179.9394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 355 A 335 A 335 577 355 68 68 1422.8692006541 31 31 31 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 -0.0217276142 0.000000 1.216196 0.000000 3.008089 4.213488 0.000000 1.498019 2.361403 2.608888 0.000000 1.498019 2.361403 2.608889 2.578319 0.000000 2.540994 3.632658 1.602848 2.974000 1.407869 0.000000 2.540993 3.632657 1.602846 1.407869 2.973999 2.661648 0.000000 2.486878 2.790729 3.895031 3.834804 1.397342 2.425773 4.364596 0.000000 3.761085 4.177489 4.367457 4.967060 2.399797 2.767506 5.213730 1.388340 0.000000 4.214102 4.944365 3.786086 5.103972 2.717487 2.316665 4.963465 2.384162 1.394746 0.000000 3.774910 4.754603 2.557666 4.316316 2.394694 1.352455 3.891266 2.784412 2.402871 1.330881 0.000000 2.661101 2.457399 4.755416 4.139240 2.149269 3.409742 4.954264 1.092367 2.176197 3.395671 3.876360 0.000000 4.653752 4.870523 5.456839 5.949371 3.403740 3.857598 6.281730 2.169793 1.091097 2.162925 3.377303 2.542644 0.000000 5.308878 6.025277 4.622421 6.159285 3.812807 3.289922 5.914316 3.384224 2.162019 1.095942 2.065837 4.318116 2.495501 0.000000 4.214102 4.944367 3.786083 2.717488 5.103970 4.963462 2.316663 6.441512 7.419505 7.239514 6.162891 6.831382 8.457644 8.179401 0.000000 3.761086 4.177491 4.367454 2.399797 4.967059 5.213729 2.767504 6.181419 7.335264 7.419506 6.516340 6.351202 8.302301 8.440664 1.394746 0.000000 2.486879 2.790731 3.895029 1.397342 3.834804 4.364596 2.425772 4.946306 6.181420 6.441513 5.700261 5.019992 7.098226 7.506178 2.384163 1.388340 0.000000 3.774910 4.754603 2.557662 2.394694 4.316314 3.891263 1.352455 5.700259 6.516340 6.162892 5.001715 6.269142 7.589114 7.047004 1.330881 2.402871 2.784413 0.000000 2.661103 2.457403 4.755415 2.149269 4.139242 4.954265 3.409742 5.019993 6.351204 6.831384 6.269145 4.853532 7.161364 7.917949 3.395671 2.176197 1.092367 3.876361 0.000000 5.308878 6.025279 4.622417 3.812807 6.159283 5.914313 3.289922 7.506176 8.440663 8.179400 7.047003 7.917946 9.488656 9.075403 1.095942 2.162019 3.384224 2.065836 4.318117 0.000000 4.653752 4.870526 5.456836 3.403739 5.949370 6.281729 3.857596 7.098225 8.302301 8.457645 7.589115 7.161363 9.234529 9.488657 2.162925 1.091097 2.169793 3.377303 2.542644 2.495502 0.000000 4.446230 5.661993 1.593765 3.902615 3.902623 2.650995 2.650984 5.042834 5.209954 4.292120 2.979411 5.997811 6.256616 4.856625 4.292095 5.209934 5.042821 2.979387 5.997801 4.856597 6.256595 0.000000 6.520636 7.721134 3.778827 5.757237 6.054819 4.815084 4.422260 7.138109 7.166943 6.101691 4.877654 8.099336 8.149682 6.414802 5.230757 6.431542 6.649000 4.119776 7.679995 5.364415 7.336733 2.229942 0.000000 6.520650 7.721150 3.778828 6.054818 5.757264 4.422286 4.815075 6.649041 6.431597 5.230817 4.119825 7.680034 7.336794 5.364485 6.101654 7.166918 7.138099 4.877621 8.099331 6.414753 8.149653 2.229942 1.363251 0.000000 7.419691 8.603137 4.747803 6.531682 7.058554 5.859934 5.191061 8.170080 8.228930 7.172083 5.958098 9.107543 9.208223 7.462388 5.597645 6.880715 7.281047 4.648492 8.334773 5.521191 7.690631 3.257381 1.085218 2.227894 0.000000 7.419717 8.603166 4.747805 7.058561 6.531721 5.191093 5.859930 7.281105 6.880788 5.597721 4.648549 8.334830 7.690713 5.521279 7.172049 8.228910 8.170079 5.958067 9.107550 7.462339 9.208200 3.257381 2.227894 1.085218 2.777048 0.000000 5.317202 6.509866 2.623245 5.033112 4.451015 3.083053 3.899273 5.330423 5.144223 3.977841 2.788843 6.374232 6.090618 4.251995 5.596817 6.493781 6.245349 4.299680 7.143050 6.124669 7.541119 1.337195 2.195031 1.378087 3.263483 2.168875 0.000000 5.156508 6.293492 2.784841 5.169460 4.053877 2.697195 4.230462 4.717545 4.329330 3.068364 2.001427 5.796895 5.215199 3.243820 6.189169 6.929370 6.480326 4.895530 7.278266 6.836655 8.003176 2.026322 3.213331 2.210223 4.267685 2.670316 1.032410 0.000000 5.317176 6.509837 2.623243 4.450979 5.033100 3.899272 3.083021 6.245342 6.493788 5.596836 4.299700 7.143037 7.541127 6.124697 3.977783 5.144166 5.330375 2.788791 6.374185 4.251934 6.090558 1.337196 1.378087 2.195031 2.168875 3.263483 2.141232 3.100165 0.000000 5.156458 6.293438 2.784837 4.053818 5.169427 4.230447 2.697148 6.480295 6.929354 6.189169 4.895536 7.278226 8.003160 6.836666 3.068285 4.329249 4.717471 2.001360 5.796820 3.243746 5.215116 2.026322 2.210221 3.213330 2.670314 4.267684 3.100165 3.990765 1.032410 0.000000 3.539304 4.642767 1.235021 3.191365 3.191365 2.290234 2.290232 4.389076 4.820736 4.229914 3.061623 5.216273 5.872928 5.003708 4.229913 4.820735 4.389076 3.061622 5.216274 5.003708 5.872928 2.272471 4.275609 4.275600 5.203474 5.203460 3.165301 3.279634 3.165317 3.279665 0.000000 C14H11BN4O 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 0 250.98699999999997 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,20.1/rA:31nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;s3;/rC:-2.38,-.0001,.0318;-3.5925,-.0002,-.0637;.5443,0,.7367;-1.6172,-1.2892,.0497;-1.6174,1.2891,.0497;-.2314,1.3308,.2934;-.2312,-1.3308,.2934;-2.3091,2.473,-.2193;-1.6033,3.6675,-.2692;-.2246,3.6198,-.0639;.4418,2.5009,.2105;-3.3868,2.4266,-.3912;-2.0988,4.6172,-.4772;.3707,4.5377,-.127;-.2242,-3.6198,-.0639;-1.6029,-3.6677,-.2692;-2.3088,-2.4733,-.2192;.4421,-2.5008,.2105;-3.3866,-2.427,-.3912;.3713,-4.5377,-.127;-2.0983,-4.6174,-.4772;2.061,.0001,.2471;4.0924,-.6814,-.3705;4.0924,.6818,-.3705;4.8804,-1.3883,-.6096;4.8803,1.3888,-.6096;2.8282,1.0708,.0165;2.3743,1.9955,.0853;2.8283,-1.0705,.0164;2.3745,-1.9953,.0852;.5806,0,1.9712; 0.4159265 0.3803303 0.2021488 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= 354 354 354 354 354 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -858.346377295919 -858.346377296 1 8.495716709194e+02 -4.839635704213e+03 1.708870182958e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572603232 LenY= 1572476766 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. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9337 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.89D-14 1.04D-09 XBig12= 1.23D+02 3.66D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.89D-14 1.04D-09 XBig12= 2.14D+01 8.07D-01. 93 vectors produced by pass 2 Test12= 1.89D-14 1.04D-09 XBig12= 3.75D-01 1.04D-01. 93 vectors produced by pass 3 Test12= 1.89D-14 1.04D-09 XBig12= 5.01D-03 9.89D-03. 93 vectors produced by pass 4 Test12= 1.89D-14 1.04D-09 XBig12= 5.14D-05 1.07D-03. 93 vectors produced by pass 5 Test12= 1.89D-14 1.04D-09 XBig12= 3.46D-07 5.79D-05. 93 vectors produced by pass 6 Test12= 1.89D-14 1.04D-09 XBig12= 2.46D-09 4.12D-06. 46 vectors produced by pass 7 Test12= 1.89D-14 1.04D-09 XBig12= 1.34D-11 2.76D-07. 3 vectors produced by pass 8 Test12= 1.89D-14 1.04D-09 XBig12= 6.74D-14 2.30D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.04D-09 XBig12= 3.38D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 702 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.993 -0.001 238.699 4.030 0.001 90.038 250.837 0.000 253.118 8.007 0.001 120.190 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT6972.900S 2024-09-25T23:42:28.000 -19.23327 -14.51290 -14.51288 -14.44204 -14.44203 -10.37863 -10.36716 -10.35778 -10.35717 -10.33918 -10.33918 -10.31614 -10.31614 -10.31537 -10.31537 -10.30483 -10.30483 -10.29860 -10.29857 -6.78547 -1.15497 -1.12259 -1.03374 -1.03323 -1.01056 -0.90049 -0.89337 -0.88250 -0.86599 -0.84285 -0.75608 -0.74968 -0.73739 -0.72521 -0.71763 -0.69642 -0.67911 -0.63858 -0.61479 -0.60772 -0.58743 -0.57802 -0.56781 -0.56459 -0.55461 -0.55414 -0.54415 -0.54399 -0.51587 -0.50532 -0.49142 -0.48944 -0.48551 -0.47516 -0.47514 -0.46512 -0.42773 -0.41851 -0.40953 -0.40607 -0.36640 -0.35887 -0.34487 -0.34102 -0.33343 -0.32563 -0.32247 -0.30925 -0.00215 0.04720 0.05163 0.05825 0.08129 0.08700 0.13489 0.13802 0.15612 0.15953 0.17500 0.18647 0.19852 0.20623 0.21608 0.22839 0.23039 0.23264 0.24276 0.24914 0.26262 0.26542 0.28204 0.28945 0.28976 0.32195 0.33474 0.33647 0.34809 0.35440 0.36287 0.36680 0.36896 0.37757 0.38532 0.39554 0.39849 0.41964 0.41975 0.43107 0.45101 0.45959 0.47641 0.48743 0.49597 0.50366 0.51190 0.51901 0.52818 0.53304 0.54283 0.54521 0.54884 0.55953 0.56015 0.56580 0.57878 0.58750 0.60359 0.61092 0.62605 0.62610 0.62931 0.64827 0.65315 0.66857 0.67582 0.68419 0.68779 0.70544 0.71753 0.72362 0.72829 0.73187 0.73241 0.74026 0.75152 0.75505 0.75806 0.76613 0.78264 0.78423 0.78618 0.79765 0.80200 0.80987 0.81629 0.82151 0.82333 0.83470 0.83555 0.84510 0.85453 0.86496 0.87758 0.88418 0.89032 0.90964 0.92197 0.92481 0.94135 0.96074 0.97327 0.99194 1.02000 1.04362 1.04775 1.06164 1.06253 1.08484 1.10153 1.13672 1.15025 1.15840 1.16124 1.17553 1.19158 1.20264 1.21814 1.23962 1.24557 1.26474 1.26901 1.29407 1.29565 1.29906 1.31349 1.32380 1.33659 1.34569 1.36257 1.36853 1.37438 1.37656 1.38066 1.39053 1.40822 1.41146 1.41219 1.44164 1.46221 1.46426 1.48593 1.51725 1.53454 1.56688 1.58622 1.59273 1.61035 1.62374 1.64369 1.67074 1.68491 1.69893 1.72717 1.73372 1.78245 1.78745 1.79030 1.79111 1.80519 1.80555 1.81644 1.82243 1.84048 1.84830 1.85186 1.85613 1.86112 1.87878 1.88320 1.88478 1.90523 1.91129 1.92786 1.95747 1.97049 1.97861 2.00065 2.00962 2.01341 2.03016 2.03246 2.03598 2.04831 2.06262 2.06693 2.07705 2.09827 2.11402 2.13825 2.14017 2.14765 2.15048 2.17895 2.19388 2.19937 2.21018 2.23169 2.23756 2.24545 2.26691 2.29293 2.30043 2.32999 2.34501 2.35318 2.37650 2.37978 2.39176 2.40838 2.44166 2.45839 2.46002 2.46852 2.49130 2.51002 2.51062 2.51171 2.51738 2.54396 2.55656 2.58063 2.58402 2.61642 2.63199 2.67767 2.69079 2.69460 2.71844 2.74322 2.76569 2.78556 2.79966 2.81256 2.81706 2.83120 2.83377 2.84190 2.85720 2.86944 2.90205 2.91427 2.92093 2.93984 2.94466 2.96692 3.01333 3.05328 3.06896 3.10409 3.10496 3.13029 3.19389 3.20048 3.20605 3.24827 3.26968 3.37889 3.45537 3.46780 3.49541 3.60702 3.67403 3.72852 3.75492 3.75654 1-A. Mulliken charges: 1 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 C O B C C C C C C C N H H H C C C N H H H C C C H H N H N H H 0.212974 -0.220941 -0.116518 -0.154705 -0.154705 0.098062 0.098065 0.053999 -0.060752 0.060616 -0.254703 0.038070 0.028025 0.028352 0.060618 -0.060752 0.053999 -0.254708 0.038070 0.028352 0.028025 0.173719 0.040961 0.040961 0.059639 0.059639 -0.117429 0.173023 -0.117430 0.173023 -0.035546 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 15 16 17 18 22 23 24 27 29 C O B C C C C C C C N C C C N C C C N N 0.212974 -0.220941 -0.152064 -0.154705 -0.154705 0.098062 0.098065 0.092068 -0.032727 0.088967 -0.254703 0.088970 -0.032727 0.092069 -0.254708 0.173719 0.100601 0.100600 0.055594 0.055593 -0.00000 2.11619843e+00 9.03479151e-05 -8.26999964e-01 2.19992707e+02 -1.06631930e-03 2.38699360e+02 4.02960602e+00 5.78203969e-04 9.00379339e+01 -5.8428 -2.0560 -0.0002 0.0005 0.0005 5.2239 49.9286 79.0549 87.1745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.9286 79.0549 87.1686 114.9155 144.2368 151.9029 187.1443 228.1136 235.9284 283.2038 291.6515 348.8378 359.0185 419.4181 422.3574 430.1589 462.1693 511.0082 577.2965 610.7107 636.8146 638.4067 659.5184 685.2898 708.7273 743.0366 755.5462 762.3367 765.1008 825.3623 832.1032 850.3628 867.3881 872.7737 898.1426 913.8883 935.7382 948.7101 965.7759 970.6104 1000.3479 1004.5874 1014.4045 1039.4703 1041.1317 1046.3539 1072.7909 1091.2817 1097.8638 1117.5790 1120.5934 1133.1676 1173.1604 1191.3372 1197.2769 1233.1211 1282.8465 1285.9376 1306.2186 1314.6839 1316.6692 1321.2053 1343.7630 1452.6244 1470.4215 1482.7808 1496.6227 1505.7672 1529.2422 1578.9433 1646.8736 1648.7159 1657.5723 1678.1976 1679.7802 1815.9469 2403.5495 3174.4281 3174.5770 3220.4481 3220.5972 3234.2214 3234.4711 3304.2340 3323.8920 3369.9297 3387.8197 7.9122 5.0536 4.6643 4.5641 5.0311 5.9760 5.5221 5.5269 4.9119 5.6804 7.7020 7.0395 6.4515 4.7685 10.6057 4.5236 3.9339 3.4924 7.9521 3.7225 5.1534 3.9827 5.4715 5.1477 2.8874 1.4178 2.3052 3.5168 3.3666 2.1304 1.4003 3.2195 2.0888 1.9181 3.3459 1.2433 1.3236 4.0149 1.7842 7.6563 1.4982 1.4416 1.7976 1.3911 1.4945 1.6532 1.3521 2.2426 1.7999 1.7348 1.7447 1.6315 1.9542 2.3270 1.8376 2.8032 1.7794 2.0789 2.8131 2.9310 2.9909 7.7957 2.4126 3.1462 3.2790 3.3588 2.6155 3.2316 5.3300 6.0008 6.8494 3.8340 7.2049 7.0502 6.9509 12.7444 1.0859 1.0916 1.0916 1.0904 1.0906 1.0994 1.0995 1.0929 1.1116 1.0857 1.0911 0.0116 0.0186 0.0209 0.0355 0.0617 0.0812 0.1139 0.1694 0.1611 0.2684 0.3860 0.5047 0.4899 0.4942 1.1147 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16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C14H11BN4O)] RwB97XD 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 0 250.98699999999997 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,20.1/rA:31nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;s3;/rC:2.3841,0,-.0332;3.5961,0,.0676;-.537,0,-.7511;1.6215,-1.2891,-.0545;1.6214,1.2892,-.0545;.2366,1.3308,-.3044;.2366,-1.3308,-.3044;2.3119,2.4732,.2175;1.6058,3.6677,.2643;.228,3.6198,.0529;-.4371,2.5009,-.2245;3.3889,2.4268,.3942;2.1003,4.6173,.4745;-.3676,4.5377,.1134;.2281,-3.6197,.0529;1.6059,-3.6676,.2643;2.3119,-2.4731,.2175;-.437,-2.5009,-.2245;3.3889,-2.4267,.3942;-.3676,-4.5377,.1134;2.1004,-4.6172,.4745;-2.0559,0,-.2682;-4.09,-.6817,.3404;-4.09,.6816,.3403;-4.879,-1.3886,.576;-4.879,1.3884,.5759;-2.8242,1.0706,-.041;-2.3701,1.9954,-.1078;-2.8241,-1.0707,-.0409;-2.37,-1.9954,-.1077;-.5679,0,-1.9857; chk=18_H.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 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 12 12 1 1 14 1 14 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 0 0 1 1 2 1 2 1 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "18_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 885 A 774 A 774 1207 885 68 68 1422.8692006541 31 31 31 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 -0.0217276142 0.000000 1.216196 0.000000 3.008089 4.213488 0.000000 1.498019 2.361403 2.608888 0.000000 1.498019 2.361403 2.608889 2.578319 0.000000 2.540994 3.632658 1.602848 2.974000 1.407869 0.000000 2.540993 3.632657 1.602846 1.407869 2.973999 2.661648 0.000000 2.486878 2.790729 3.895031 3.834804 1.397342 2.425773 4.364596 0.000000 3.761085 4.177489 4.367457 4.967060 2.399797 2.767506 5.213730 1.388340 0.000000 4.214102 4.944365 3.786086 5.103972 2.717487 2.316665 4.963465 2.384162 1.394746 0.000000 3.774910 4.754603 2.557666 4.316316 2.394694 1.352455 3.891266 2.784412 2.402871 1.330881 0.000000 2.661101 2.457399 4.755416 4.139240 2.149269 3.409742 4.954264 1.092367 2.176197 3.395671 3.876360 0.000000 4.653752 4.870523 5.456839 5.949371 3.403740 3.857598 6.281730 2.169793 1.091097 2.162925 3.377303 2.542644 0.000000 5.308878 6.025277 4.622421 6.159285 3.812807 3.289922 5.914316 3.384224 2.162019 1.095942 2.065837 4.318116 2.495501 0.000000 4.214102 4.944367 3.786083 2.717488 5.103970 4.963462 2.316663 6.441512 7.419505 7.239514 6.162891 6.831382 8.457644 8.179401 0.000000 3.761086 4.177491 4.367454 2.399797 4.967059 5.213729 2.767504 6.181419 7.335264 7.419506 6.516340 6.351202 8.302301 8.440664 1.394746 0.000000 2.486879 2.790731 3.895029 1.397342 3.834804 4.364596 2.425772 4.946306 6.181420 6.441513 5.700261 5.019992 7.098226 7.506178 2.384163 1.388340 0.000000 3.774910 4.754603 2.557662 2.394694 4.316314 3.891263 1.352455 5.700259 6.516340 6.162892 5.001715 6.269142 7.589114 7.047004 1.330881 2.402871 2.784413 0.000000 2.661103 2.457403 4.755415 2.149269 4.139242 4.954265 3.409742 5.019993 6.351204 6.831384 6.269145 4.853532 7.161364 7.917949 3.395671 2.176197 1.092367 3.876361 0.000000 5.308878 6.025279 4.622417 3.812807 6.159283 5.914313 3.289922 7.506176 8.440663 8.179400 7.047003 7.917946 9.488656 9.075403 1.095942 2.162019 3.384224 2.065836 4.318117 0.000000 4.653752 4.870526 5.456836 3.403739 5.949370 6.281729 3.857596 7.098225 8.302301 8.457645 7.589115 7.161363 9.234529 9.488657 2.162925 1.091097 2.169793 3.377303 2.542644 2.495502 0.000000 4.446230 5.661993 1.593765 3.902615 3.902623 2.650995 2.650984 5.042834 5.209954 4.292120 2.979411 5.997811 6.256616 4.856625 4.292095 5.209934 5.042821 2.979387 5.997801 4.856597 6.256595 0.000000 6.520636 7.721134 3.778827 5.757237 6.054819 4.815084 4.422260 7.138109 7.166943 6.101691 4.877654 8.099336 8.149682 6.414802 5.230757 6.431542 6.649000 4.119776 7.679995 5.364415 7.336733 2.229942 0.000000 6.520650 7.721150 3.778828 6.054818 5.757264 4.422286 4.815075 6.649041 6.431597 5.230817 4.119825 7.680034 7.336794 5.364485 6.101654 7.166918 7.138099 4.877621 8.099331 6.414753 8.149653 2.229942 1.363251 0.000000 7.419691 8.603137 4.747803 6.531682 7.058554 5.859934 5.191061 8.170080 8.228930 7.172083 5.958098 9.107543 9.208223 7.462388 5.597645 6.880715 7.281047 4.648492 8.334773 5.521191 7.690631 3.257381 1.085218 2.227894 0.000000 7.419717 8.603166 4.747805 7.058561 6.531721 5.191093 5.859930 7.281105 6.880788 5.597721 4.648549 8.334830 7.690713 5.521279 7.172049 8.228910 8.170079 5.958067 9.107550 7.462339 9.208200 3.257381 2.227894 1.085218 2.777048 0.000000 5.317202 6.509866 2.623245 5.033112 4.451015 3.083053 3.899273 5.330423 5.144223 3.977841 2.788843 6.374232 6.090618 4.251995 5.596817 6.493781 6.245349 4.299680 7.143050 6.124669 7.541119 1.337195 2.195031 1.378087 3.263483 2.168875 0.000000 5.156508 6.293492 2.784841 5.169460 4.053877 2.697195 4.230462 4.717545 4.329330 3.068364 2.001427 5.796895 5.215199 3.243820 6.189169 6.929370 6.480326 4.895530 7.278266 6.836655 8.003176 2.026322 3.213331 2.210223 4.267685 2.670316 1.032410 0.000000 5.317176 6.509837 2.623243 4.450979 5.033100 3.899272 3.083021 6.245342 6.493788 5.596836 4.299700 7.143037 7.541127 6.124697 3.977783 5.144166 5.330375 2.788791 6.374185 4.251934 6.090558 1.337196 1.378087 2.195031 2.168875 3.263483 2.141232 3.100165 0.000000 5.156458 6.293438 2.784837 4.053818 5.169427 4.230447 2.697148 6.480295 6.929354 6.189169 4.895536 7.278226 8.003160 6.836666 3.068285 4.329249 4.717471 2.001360 5.796820 3.243746 5.215116 2.026322 2.210221 3.213330 2.670314 4.267684 3.100165 3.990765 1.032410 0.000000 3.539304 4.642767 1.235021 3.191365 3.191365 2.290234 2.290232 4.389076 4.820736 4.229914 3.061623 5.216273 5.872928 5.003708 4.229913 4.820735 4.389076 3.061622 5.216274 5.003708 5.872928 2.272471 4.275609 4.275600 5.203474 5.203460 3.165301 3.279634 3.165317 3.279665 0.000000 C14H11BN4O 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 0 250.98699999999997 AuxInfo=1/0/N:9,16,8,17,10,15,23,24,5,4,1,6,7,22,3,11,18,29,27,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,20.1/rA:31nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3HHNHNHH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;;s23;s23;s24;s22s24;s27;s22s23;s29;s3;/rC:-2.38,-.0001,.0318;-3.5925,-.0002,-.0637;.5443,0,.7367;-1.6172,-1.2892,.0497;-1.6174,1.2891,.0497;-.2314,1.3308,.2934;-.2312,-1.3308,.2934;-2.3091,2.473,-.2193;-1.6033,3.6675,-.2692;-.2246,3.6198,-.0639;.4418,2.5009,.2105;-3.3868,2.4266,-.3912;-2.0988,4.6172,-.4772;.3707,4.5377,-.127;-.2242,-3.6198,-.0639;-1.6029,-3.6677,-.2692;-2.3088,-2.4733,-.2192;.4421,-2.5008,.2105;-3.3866,-2.427,-.3912;.3713,-4.5377,-.127;-2.0983,-4.6174,-.4772;2.061,.0001,.2471;4.0924,-.6814,-.3705;4.0924,.6818,-.3705;4.8804,-1.3883,-.6096;4.8803,1.3888,-.6096;2.8282,1.0708,.0165;2.3743,1.9955,.0853;2.8283,-1.0705,.0164;2.3745,-1.9953,.0852;.5806,0,1.9712; 0.4159265 0.3803303 0.2021488 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= 877 877 877 877 877 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -858.830642919879 -859.043681335105 -0.213038415226 -859.263246134464 -0.219564799359 -859.263474375408 -0.000228240944 -859.263509962870 -0.000035587463 -859.263519184585 -0.000009221715 -859.263519875104 -0.000000690519 -859.263520031826 -0.000000156722 -859.263520053912 -0.000000022086 -859.263520058353 -0.000000004442 -859.263520059266 -0.000000000912 -859.263520059370 -0.000000000105 -859.263520059359 0.000000000011 -859.263520059 13 8.548325938960e+02 -4.846692649583e+03 1.709749062588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571278720 LenY= 1570494610 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. PT11748S 2024-09-25T23:59:05.000 -19.22459 -14.50204 -14.50202 -14.43288 -14.43288 -10.36842 -10.35720 -10.34573 -10.34501 -10.32702 -10.32702 -10.30682 -10.30681 -10.30381 -10.30380 -10.29310 -10.29310 -10.29038 -10.29037 -6.77721 -1.16136 -1.13531 -1.04201 -1.04156 -1.02010 -0.90873 -0.90118 -0.88907 -0.87331 -0.85040 -0.76213 -0.75386 -0.74035 -0.73062 -0.72192 -0.70243 -0.68209 -0.64322 -0.61519 -0.61126 -0.58631 -0.57755 -0.56829 -0.56433 -0.55618 -0.55545 -0.54579 -0.54289 -0.51675 -0.50731 -0.49393 -0.49029 -0.48636 -0.47570 -0.47465 -0.46603 -0.42899 -0.41824 -0.41156 -0.40647 -0.36675 -0.35964 -0.34621 -0.34400 -0.33526 -0.32673 -0.32441 -0.31147 -0.00674 0.04153 0.04666 0.05407 0.07438 0.07957 0.11208 0.12746 0.12759 0.13212 0.14076 0.14555 0.15104 0.16343 0.16433 0.17067 0.17489 0.18105 0.19712 0.19783 0.20976 0.21455 0.21582 0.23136 0.23293 0.24096 0.24784 0.25117 0.26650 0.27339 0.27783 0.27982 0.28545 0.29519 0.30025 0.30495 0.30586 0.31231 0.31341 0.31568 0.32125 0.32555 0.33229 0.33425 0.34330 0.35121 0.35216 0.36342 0.36658 0.36904 0.37763 0.38781 0.38953 0.39614 0.40045 0.40212 0.40677 0.41650 0.42049 0.42585 0.43661 0.44089 0.44424 0.44910 0.44975 0.45474 0.46460 0.46771 0.48022 0.48201 0.48464 0.48637 0.49047 0.49059 0.49190 0.50257 0.50658 0.50990 0.51524 0.51526 0.51870 0.53132 0.53590 0.53905 0.54343 0.55437 0.56360 0.56587 0.56678 0.57503 0.58210 0.58377 0.59217 0.60165 0.60740 0.61941 0.62783 0.63162 0.63388 0.63829 0.64953 0.65821 0.66386 0.66941 0.67457 0.67625 0.68518 0.68902 0.70334 0.71055 0.72028 0.72190 0.72609 0.72865 0.73217 0.74174 0.74475 0.74682 0.74868 0.76032 0.76877 0.76883 0.77055 0.77656 0.77723 0.78826 0.79527 0.80640 0.80853 0.81013 0.81970 0.82984 0.83728 0.84077 0.85708 0.86149 0.86298 0.86730 0.88317 0.88546 0.89166 0.89271 0.92170 0.92665 0.92847 0.93304 0.94161 0.94510 0.94987 0.95399 0.97042 0.97207 0.98060 0.98592 1.00029 1.00461 1.01389 1.01957 1.02652 1.02972 1.04643 1.05090 1.06079 1.07303 1.07887 1.07946 1.08527 1.09436 1.09894 1.11276 1.11656 1.12148 1.13375 1.13994 1.14726 1.15945 1.16516 1.17146 1.18455 1.18647 1.20398 1.21181 1.21906 1.22527 1.22967 1.24032 1.25562 1.25899 1.26243 1.27334 1.28157 1.28341 1.29164 1.30650 1.31255 1.31615 1.31783 1.32471 1.34770 1.35485 1.36605 1.37324 1.37545 1.38619 1.39110 1.40495 1.40592 1.40733 1.41855 1.42493 1.42809 1.43082 1.43416 1.44192 1.44984 1.45476 1.46515 1.47805 1.48297 1.49825 1.50028 1.50937 1.50973 1.52525 1.52680 1.54376 1.54467 1.55966 1.56167 1.57054 1.57624 1.58263 1.58856 1.60008 1.60151 1.60806 1.61421 1.62366 1.63116 1.64090 1.64435 1.66629 1.69490 1.69579 1.70206 1.70750 1.71364 1.71811 1.72574 1.73072 1.73934 1.74830 1.75739 1.76593 1.77085 1.77217 1.78024 1.80172 1.80786 1.81722 1.82085 1.82475 1.83864 1.84696 1.86880 1.87072 1.87731 1.88742 1.89923 1.90193 1.90267 1.91022 1.91232 1.91751 1.93309 1.95074 1.95893 1.96052 1.97701 1.98749 1.98820 2.00062 2.02531 2.03518 2.05184 2.05568 2.06355 2.06892 2.08352 2.11314 2.11365 2.12362 2.13349 2.13761 2.15073 2.17957 2.18535 2.20929 2.22601 2.23232 2.24470 2.26259 2.27201 2.28403 2.28559 2.30165 2.32742 2.32923 2.33587 2.35505 2.36234 2.38273 2.38366 2.40127 2.40995 2.41171 2.43321 2.43948 2.44447 2.45393 2.46653 2.46778 2.47089 2.48421 2.49299 2.52288 2.52885 2.53818 2.54373 2.55016 2.58301 2.58453 2.60734 2.61628 2.61640 2.64196 2.65402 2.65868 2.66747 2.68358 2.70064 2.70123 2.74580 2.75267 2.76398 2.76606 2.76735 2.77952 2.78810 2.79088 2.79828 2.80260 2.81801 2.81846 2.82043 2.84619 2.84760 2.86448 2.88363 2.89255 2.90383 2.91845 2.92476 2.93385 2.94580 2.95170 2.96170 2.96217 2.98175 2.98232 2.98584 3.00786 3.00857 3.00956 3.01628 3.01634 3.03295 3.04118 3.04376 3.05059 3.06017 3.06075 3.06356 3.08050 3.08773 3.09736 3.09808 3.10833 3.11173 3.12533 3.12823 3.13158 3.14474 3.15435 3.16079 3.16642 3.17187 3.18114 3.18568 3.18792 3.20454 3.20888 3.21052 3.21297 3.21682 3.21748 3.22437 3.22666 3.24000 3.24379 3.24662 3.25907 3.26229 3.26669 3.29435 3.29778 3.30366 3.31043 3.31097 3.31794 3.31994 3.32473 3.32694 3.34384 3.35748 3.36339 3.38202 3.38278 3.40371 3.40841 3.41492 3.41792 3.42336 3.42793 3.43092 3.44465 3.45057 3.46371 3.46813 3.47344 3.47792 3.48526 3.49299 3.50476 3.51195 3.51766 3.51977 3.52084 3.53085 3.54203 3.54587 3.54743 3.56044 3.57264 3.57634 3.58095 3.58783 3.60229 3.60582 3.61243 3.62547 3.64328 3.64605 3.64795 3.66125 3.66432 3.66638 3.67749 3.67887 3.69569 3.69992 3.71285 3.71875 3.72322 3.74057 3.74753 3.76506 3.76594 3.78546 3.78879 3.79912 3.79927 3.81034 3.81939 3.83510 3.84952 3.85557 3.85722 3.86522 3.86571 3.88267 3.89334 3.89410 3.89527 3.90929 3.92457 3.92586 3.92930 3.93119 3.94200 3.94887 3.95779 3.97420 3.97936 3.97993 3.98711 4.01193 4.01214 4.02190 4.02234 4.03529 4.03853 4.04497 4.05269 4.06302 4.07334 4.08603 4.09073 4.09093 4.11495 4.13384 4.13718 4.15292 4.16332 4.17154 4.18649 4.20897 4.21263 4.21710 4.22885 4.24208 4.24566 4.25336 4.25457 4.28458 4.28630 4.29089 4.30139 4.31088 4.33119 4.34276 4.34864 4.35710 4.36759 4.37662 4.39741 4.40899 4.41057 4.41637 4.41834 4.42789 4.44235 4.45719 4.46805 4.47377 4.48009 4.49541 4.50304 4.51168 4.52117 4.53290 4.53916 4.53925 4.57343 4.57700 4.58550 4.58786 4.60533 4.60809 4.61897 4.64298 4.64915 4.66855 4.67442 4.69825 4.70960 4.72302 4.73781 4.75210 4.75395 4.77977 4.78501 4.79359 4.79878 4.82008 4.82753 4.83292 4.85503 4.86814 4.88223 4.90083 4.90213 4.90876 4.90924 4.92835 4.93637 4.94530 4.95645 4.98540 4.99557 5.00780 5.02656 5.04086 5.04820 5.07439 5.08293 5.08493 5.09816 5.10779 5.12186 5.12326 5.16216 5.18139 5.19307 5.20302 5.21644 5.22202 5.24201 5.24592 5.25346 5.26000 5.28149 5.29752 5.31209 5.32985 5.33366 5.34828 5.36169 5.36928 5.38993 5.39458 5.40784 5.40979 5.42388 5.42544 5.43713 5.43734 5.45534 5.46037 5.50591 5.51858 5.53270 5.54031 5.56416 5.57379 5.60436 5.63197 5.64108 5.67212 5.69298 5.71768 5.73541 5.74850 5.76006 5.80276 5.80758 5.82487 5.89459 5.89601 5.91436 5.92799 5.98115 5.98839 6.00549 6.03607 6.03976 6.06019 6.07969 6.17318 6.17616 6.24380 6.26283 6.33166 6.51265 6.52994 6.54800 6.57415 6.70202 6.75215 6.79184 6.92425 6.94169 6.96766 7.09334 7.23689 7.31033 16.05447 22.95509 23.01072 23.01639 23.22549 23.22614 23.27448 23.28204 23.34899 23.44458 23.56820 23.60901 23.65267 23.75420 23.84817 32.81330 32.82268 33.01528 33.04908 44.15535 1-A. Mulliken charges: 1 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 C O B C C C C C C C N H H H C C C N H H H C C C H H N H N H H 0.352875 -0.372570 0.035372 -0.108561 -0.108559 0.097297 0.097291 -0.087956 -0.137648 0.034313 -0.391323 0.134046 0.118462 0.104467 0.034315 -0.137648 -0.087955 -0.391317 0.134046 0.104467 0.118462 0.144290 -0.072285 -0.072284 0.152171 0.152172 -0.124501 0.201097 -0.124501 0.201097 0.000869 -0.00000 5.4335 0.0002 -2.0432 5.8050 -102.6220 -92.9261 -119.8884 -0.0005 -2.5146 0.0001 2.5235 12.2194 -14.7429 -0.0005 -2.5146 0.0001 137.1828 -0.0017 -5.6111 -5.5268 0.0086 -21.5125 -3.2189 -0.0003 -17.1902 0.0007 -3209.5552 -2852.9054 -216.6367 -0.0100 -72.0499 0.0050 0.0027 -1.7630 0.0002 -953.0279 -634.3294 -629.0795 -0.0022 11.9214 0.0016 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON212 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-859.2635201 RMSD=4.166e-09 Dipole=-2.1412641,-0.00005,0.7943589 Quadrupole=1.8924833,9.0848089,-10.9772922,-0.000108,-1.812501,-0.0001906 PG=C01 [X(C14H11B1N4O1)] 0 2.3841311254 0.0000279339 -0.0332176865 0 3.5961399789 0.0000388116 0.0676192609 0 -0.5370390907 0.0000033443 -0.7511051666 0 1.6214667617 -1.2891383821 -0.0544956357 0 1.6214438028 1.28918101 -0.0544889924 0 0.2365564409 1.3308340302 -0.3043834197 0 0.2365811731 -1.3308141462 -0.3043932195 0 2.3118986804 2.4731793842 0.2175113328 0 1.6058331819 3.6676529967 0.2643397215 0 0.2280402812 3.6197675553 0.0528917055 0 -0.4370745424 2.5008629595 -0.2244512723 0 3.3888774981 2.4268007193 0.3942379002 0 2.1003274309 4.6172891817 0.4744811897 0 -0.3676257701 4.5377071915 0.1133700812 0 0.2280987746 -3.6197465896 0.0528819573 0 1.6058927254 -3.6676110284 0.2643290657 0 2.3119400671 -2.4731264731 0.2175027816 0 -0.4370333678 -2.5008521679 -0.2244597971 0 3.3889178854 -2.4267315883 0.39423084 0 -0.3675531705 -4.5376954101 0.1133600258 0 2.1004015162 -4.6172398065 0.474469787 0 -2.0558848324 -0.0000221392 -0.2682019628 0 -4.0900016013 -0.6816876173 0.3403555266 0 -4.0900366933 0.6815635112 0.3403263456 0 -4.8789527243 -1.3886015277 0.5759952199 0 -4.8790242448 1.3884466217 0.5759364939 0 -2.8241793909 1.0705787468 -0.0409832793 0 -2.3700958878 1.9953552154 -0.1078242633 0 -2.8241258674 -1.0706532912 -0.040943058 0 -2.3699970025 -1.9954095377 -0.1077478471 0 -0.5678721373 0.000006492 -1.9857416349