Gaussian 16 GINC-BERON08 GRUFOR coments ES64L-G16RevC.02 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 59 60 294 (5D, 7F) def2SVP 84 84 C1[X(C9H14BN2O4)] C1[X(C9H14BN2O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 210.91830000000004 0 2 AuxInfo=1/0/N:3,4,23,24,1,22,2,5,29,30;10,18,13,15,17,16/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3,4.3,5.1/rA:30nC3NC3C3NHHHHC3HHC3HC3OO1CHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s1;;s23;s23;s23;s24;s24;s22s23;s22s24;/rC:1.593,.2772,-.2543;2.8781,.5354,.1301;3.2122,1.8551,-.0969;2.1128,2.441,-.6369;1.142,1.4676,-.7383;3.4845,-.1775,.5107;4.1915,2.2623,.133;1.9429,3.4649,-.954;.1612,1.6525,-.9729;-2.2043,-1.2441,3.1259;-3.2685,-1.4535,3.0032;-1.6303,-1.9501,3.7304;-1.6915,-.0147,2.8293;-.6292,.192,2.9781;-2.3676,.9159,1.9307;-3.6852,1.0307,2.1331;-1.8009,1.504,1.0199;-4.4082,1.7774,1.1711;-4.3373,1.3043,.1798;-5.4505,1.7853,1.5093;-4.024,2.8047,1.098;.8088,-1.027,-.058;.3897,-3.4191,.2816;-.2437,-3.0106,-1.0545;-.3799,-3.3789,1.0732;.7764,-4.4513,.2707;-1.177,-3.5585,-1.2643;.457,-3.2572,-1.8719;1.4669,-2.3549,.5636;-.4319,-1.4803,-.9769; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=83_COOMe_a.log chk=83_COOMe_a.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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 11 12 12 1 1 1 1 16 16 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 3 0 0 1 1 1 1 0 0 -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 1 1 1 2 2 3 3 4 4 5 9 10 10 10 13 13 15 15 16 18 18 18 22 22 23 23 23 23 24 24 24 2 5 22 3 6 4 7 5 8 9 17 11 12 13 14 15 16 17 18 19 20 21 29 30 24 25 26 29 27 28 30 1.3661 1.3619 1.5344 1.3801 1.0104 1.3577 1.0852 1.3785 1.0853 1.0253 2.8005 1.0914 1.0924 1.3647 1.0924 1.4597 1.338 1.2234 1.4163 1.1007 1.0958 1.0992 1.6071 1.6091 1.5341 1.1048 1.1022 1.5403 1.1024 1.1045 1.5438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 11 11 12 10 10 14 13 13 16 15 9 16 16 16 19 19 20 1 1 29 24 24 24 25 25 26 23 23 23 27 27 28 22 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 10 10 13 13 13 15 15 15 16 17 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 29 30 5 22 22 3 6 6 4 7 7 5 8 8 4 9 9 17 12 13 13 14 15 15 16 17 17 18 15 19 20 21 20 21 21 29 30 30 25 26 29 26 29 29 27 28 30 28 30 30 23 24 104.254 127.2644 128.2599 111.2384 122.4959 126.2545 106.3807 122.8461 130.771 107.1451 130.5491 122.3057 110.9727 123.7571 124.2789 119.8538 116.7774 120.9824 120.3317 120.4203 122.2781 114.4342 114.6909 123.3812 121.8433 116.4337 151.6229 110.623 106.2411 111.0747 110.014 108.6223 110.2579 122.8544 124.0865 107.6869 109.0738 112.6841 105.3227 106.5908 109.3153 113.7929 112.5172 108.8538 105.6945 106.583 113.5166 109.6213 102.3388 102.3589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 22 22 2 2 22 22 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 4 5 11 11 12 12 10 10 14 14 13 17 13 16 15 15 15 1 30 1 29 25 25 25 26 26 26 29 29 29 24 25 26 23 27 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 2 2 2 2 5 5 5 5 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 9 9 17 13 13 13 13 15 15 15 15 16 16 17 17 18 18 18 29 29 30 30 24 24 24 24 24 24 24 24 24 29 29 29 30 30 30 3 6 3 6 4 9 4 9 29 30 29 30 4 7 4 7 5 8 5 8 1 9 1 9 17 17 15 14 15 14 15 16 17 16 17 18 18 9 9 19 20 21 23 23 24 24 27 28 30 27 28 30 27 28 30 22 22 22 22 22 22 0.5843 -178.2672 -174.3323 6.8162 -0.938 -169.9578 173.9096 4.8897 -4.6538 -155.5462 -178.3748 30.7327 -0.0219 -179.5318 178.7768 -0.7331 -0.5511 179.3622 178.9052 -1.1814 0.9572 169.9085 -178.9649 -10.0136 61.5204 -106.0502 -52.3331 178.5332 -21.7086 14.7614 174.5196 44.4087 -132.2969 -154.7207 28.5737 -171.5868 5.1749 31.9437 -144.5325 62.0115 -178.6144 -58.6972 -168.9086 -13.9241 143.9247 -10.6764 -50.0618 -167.9688 74.3514 68.1009 -49.8061 -167.486 -167.2954 74.7976 -42.8822 33.8516 -83.2181 157.7561 31.8708 155.6568 -85.2929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 310 A 294 A 498 310 1051.5394052507 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 30 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00372 0.00533 0.00660 0.00810 0.00985 0.01430 0.01473 0.01557 0.01841 0.01936 0.02064 0.02244 0.02413 0.02548 0.02852 0.02894 0.03234 0.03519 0.04471 0.04843 0.05184 0.05668 0.05928 0.07225 0.08166 0.09898 0.10296 0.10641 0.10719 0.11117 0.11911 0.12373 0.15225 0.15752 0.15972 0.15985 0.16009 0.16024 0.16030 0.16070 0.16138 0.19112 0.21294 0.22166 0.22373 0.22787 0.23577 0.24007 0.24255 0.25228 0.25273 0.27236 0.27563 0.28401 0.29407 0.31635 0.33019 0.33039 0.33400 0.33484 0.33657 0.33789 0.34158 0.34518 0.34603 0.34666 0.35359 0.35381 0.35816 0.37127 0.40695 0.42884 0.43424 0.44289 0.46000 0.49438 0.50477 0.52078 0.52718 0.56117 0.58320 0.93299 1.24034 -2.00857358e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.62880 2.63373 2.83586 2.61179 1.90678 2.55934 2.05230 2.62373 2.05209 1.92597 3.93655 2.06375 2.06345 2.52575 2.06507 2.79978 2.52385 2.29107 2.67911 2.07730 2.07156 2.07784 2.62911 2.62831 2.90951 2.08681 2.08037 2.66876 2.08064 2.08699 2.66940 1.83117 2.18876 2.26114 1.91825 2.14441 2.20374 1.87651 2.13654 2.26900 1.89142 2.26245 2.12839 1.90138 2.06821 2.11364 2.32404 2.05811 2.11366 2.11137 2.12869 2.17170 1.98257 1.98189 2.16097 2.14023 2.02233 1.97876 1.91756 1.85336 1.93617 1.93117 1.90462 1.92077 2.13383 2.19312 1.95569 1.94190 1.96704 1.82563 1.88897 1.91384 1.92597 1.96236 1.95030 1.82833 1.88599 1.92326 1.91326 1.87042 1.87267 0.09056 3.04736 -2.98659 -0.02978 -0.10440 -2.61557 2.96905 0.45789 0.04269 -3.13729 -3.01809 0.08511 -0.04281 -3.13794 -2.99181 0.19625 -0.02407 -3.11943 3.06631 -0.02904 0.08204 2.57382 -3.10152 -0.60973 0.88548 -1.54697 -0.55390 3.13795 0.02036 -0.01408 -3.13167 -0.04953 3.07787 3.11428 -0.04151 -3.08571 0.06988 1.08636 -2.07068 1.05455 -3.13960 -1.05289 2.95653 -0.15141 3.08706 -0.08956 -0.38114 -2.50554 1.70745 1.74435 -0.38005 -2.45025 -2.44615 1.71264 -0.35756 0.30574 -1.77826 2.42573 0.27018 2.38475 -1.82492 -0.00001 -0.00008 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00004 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00003 0.00002 0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00004 -0.00033 0.00002 0.00012 -0.00004 0.00001 -0.00001 -0.00011 -0.00001 -0.00001 0.00046 -0.00001 -0.00001 0.00005 -0.00000 -0.00007 -0.00005 0.00006 -0.00009 0.00002 0.00001 0.00001 -0.00004 0.00009 0.00011 0.00002 0.00002 -0.00009 0.00002 0.00001 -0.00012 0.00003 0.00038 -0.00039 -0.00006 -0.00004 0.00001 -0.00004 -0.00010 0.00015 -0.00007 0.00011 -0.00001 0.00015 0.00036 0.00017 -0.00084 0.00004 -0.00002 -0.00002 -0.00005 0.00004 0.00001 0.00007 0.00001 -0.00008 0.00001 0.00021 -0.00001 0.00004 0.00007 -0.00007 0.00000 -0.00002 0.00023 -0.00024 0.00002 0.00004 -0.00001 0.00009 -0.00011 0.00002 -0.00002 -0.00005 0.00005 0.00006 -0.00007 0.00001 0.00001 0.00006 0.00004 -0.00009 0.00035 -0.00031 0.00013 0.00011 -0.00088 0.00039 -0.00060 0.00021 0.00022 -0.00009 -0.00009 0.00002 -0.00029 -0.00043 -0.00073 0.00007 -0.00054 0.00040 -0.00021 -0.00011 0.00099 0.00044 0.00154 0.00055 -0.00057 -0.00074 -0.00003 0.00006 0.00006 0.00014 -0.00031 -0.00019 -0.00023 -0.00011 0.00033 0.00020 -0.00012 0.00002 0.00018 0.00010 0.00014 0.00029 0.00029 0.00012 0.00013 0.00070 0.00080 0.00072 0.00058 0.00068 0.00060 0.00061 0.00070 0.00063 -0.00056 -0.00066 -0.00053 -0.00047 -0.00049 -0.00057 0.00002 0.00005 0.00004 -0.00002 0.00005 -0.00003 0.00001 0.00007 -0.00001 -0.00003 0.00037 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00004 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00010 -0.00005 -0.00004 -0.00001 -0.00000 0.00006 -0.00000 -0.00001 0.00011 -0.00002 -0.00009 0.00011 0.00004 -0.00000 -0.00004 -0.00002 -0.00000 0.00002 0.00004 -0.00000 -0.00004 -0.00004 0.00020 -0.00012 -0.00012 -0.00002 0.00007 -0.00005 -0.00003 0.00007 -0.00004 0.00003 -0.00009 0.00006 0.00000 -0.00016 0.00003 0.00001 -0.00001 0.00002 -0.00006 0.00002 -0.00005 0.00010 -0.00006 0.00004 -0.00009 -0.00005 0.00008 0.00005 -0.00003 -0.00010 0.00002 0.00002 0.00005 -0.00006 0.00008 0.00005 0.00002 -0.00002 0.00001 -0.00006 -0.00003 0.00004 0.00004 0.00007 0.00006 0.00030 0.00014 0.00026 0.00010 0.00000 0.00008 -0.00003 0.00005 0.00002 0.00009 -0.00007 0.00001 -0.00004 0.00010 -0.00010 0.00003 0.00008 0.00002 0.00026 0.00004 -0.00005 0.00008 -0.00001 0.00011 0.00008 0.00002 -0.00000 -0.00023 -0.00020 0.00025 0.00023 0.00002 0.00007 0.00009 -0.00016 -0.00002 0.00013 -0.00001 0.00011 0.00011 -0.00000 0.00019 0.00018 0.00007 0.00007 0.00007 -0.00005 0.00005 0.00001 -0.00010 0.00005 -0.00009 -0.00002 -0.00003 -0.00027 0.00005 0.00009 0.00001 -0.00001 -0.00000 -0.00004 -0.00002 -0.00004 0.00083 -0.00000 -0.00000 0.00004 0.00000 -0.00013 -0.00000 0.00004 -0.00012 0.00003 0.00001 -0.00000 0.00006 0.00004 0.00007 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00000 -0.00001 0.00030 -0.00028 0.00001 0.00003 0.00004 -0.00007 -0.00010 0.00018 -0.00003 0.00010 -0.00006 0.00011 0.00056 0.00005 -0.00096 0.00002 0.00006 -0.00007 -0.00008 0.00011 -0.00003 0.00010 -0.00008 -0.00002 0.00001 0.00005 0.00001 0.00004 0.00006 -0.00005 -0.00006 0.00000 0.00018 -0.00014 -0.00004 0.00008 -0.00010 0.00004 -0.00003 0.00007 -0.00005 -0.00015 0.00006 0.00008 -0.00003 -0.00005 0.00009 0.00011 0.00006 -0.00011 0.00035 -0.00037 0.00010 0.00015 -0.00084 0.00046 -0.00054 0.00051 0.00036 0.00017 0.00001 0.00002 -0.00021 -0.00046 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1.92321 1.91335 1.87053 1.87273 0.09045 3.04771 -2.98695 -0.02969 -0.10425 -2.61641 2.96951 0.45735 0.04320 -3.13694 -3.01793 0.08512 -0.04279 -3.13815 -2.99227 0.19556 -0.02398 -3.11987 3.06664 -0.02925 0.08189 2.57491 -3.10119 -0.60816 0.88611 -1.54751 -0.55438 3.13797 0.02037 -0.01394 -3.13154 -0.04974 3.07777 3.11407 -0.04161 -3.08561 0.06988 1.08649 -2.07043 1.05476 -3.13943 -1.05266 2.95666 -0.15114 3.08731 -0.08944 -0.38032 -2.50462 1.70817 1.74512 -0.37919 -2.44958 -2.44547 1.71341 -0.35698 0.30523 -1.77892 2.42510 0.26976 2.38418 -1.82551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000014 0.001391 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.477712e-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 1 1 1 2 2 3 3 4 4 5 9 10 10 10 13 13 15 15 16 18 18 18 22 22 23 23 23 23 24 24 24 2 5 22 3 6 4 7 5 8 9 17 11 12 13 14 15 16 17 18 19 20 21 29 30 24 25 26 29 27 28 30 1.3911 1.3937 1.5007 1.3821 1.009 1.3543 1.086 1.3884 1.0859 1.0192 2.0831 1.0921 1.0919 1.3366 1.0928 1.4816 1.3356 1.2124 1.4177 1.0993 1.0962 1.0995 1.3913 1.3908 1.5396 1.1043 1.1009 1.4122 1.101 1.1044 1.4126 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 11 11 12 10 10 14 13 13 16 15 9 16 16 16 19 19 20 1 1 29 24 24 24 25 25 26 23 23 23 27 27 28 22 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 10 10 13 13 13 15 15 15 16 17 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 29 30 5 22 22 3 6 6 4 7 7 5 8 8 4 9 9 17 12 13 13 14 15 15 16 17 17 18 15 19 20 21 20 21 21 29 30 30 25 26 29 26 29 29 27 28 30 28 30 30 23 24 104.9182 125.4065 129.5537 109.9075 122.8658 126.2653 107.5162 122.4145 130.0043 108.3707 129.6288 121.9478 108.9408 118.4998 121.1025 133.1579 117.9209 121.1039 120.9727 121.9652 124.4294 113.5928 113.5539 123.8146 122.6262 115.871 113.3744 109.8682 106.1899 110.9341 110.6479 109.1267 110.0522 122.2593 125.6565 112.0529 111.2625 112.703 104.6009 108.2301 109.6552 110.3497 112.4348 111.7441 104.7555 108.0595 110.1947 109.6215 107.1671 107.2961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 22 22 2 2 22 22 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 4 5 11 11 12 12 10 10 14 14 13 17 13 16 15 15 15 1 30 1 29 25 25 25 26 26 26 29 29 29 24 25 26 23 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 2 2 2 2 5 5 5 5 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 9 9 17 13 13 13 13 15 15 15 15 16 16 17 17 18 18 18 29 29 30 30 24 24 24 24 24 24 24 24 24 29 29 29 30 30 3 6 3 6 4 9 4 9 29 30 29 30 4 7 4 7 5 8 5 8 1 9 1 9 17 17 15 14 15 14 15 16 17 16 17 18 18 9 9 19 20 21 23 23 24 24 27 28 30 27 28 30 27 28 30 22 22 22 22 22 5.1885 174.6008 -171.1188 -1.7064 -5.982 -149.8611 170.1141 26.2349 2.4461 -179.7536 -172.9241 4.8762 -2.453 -179.7908 -171.4179 11.2442 -1.3791 -178.73 175.6868 -1.6641 4.7003 147.4691 -177.7041 -34.9352 50.7344 -88.6347 -31.7359 179.7914 1.1664 -0.8065 -179.4315 -2.8381 176.349 178.4348 -2.3781 -176.7981 4.0039 62.2439 -118.641 60.4215 -179.8861 -60.3261 169.3966 -8.6751 176.8756 -5.1313 -21.8376 -143.5566 97.8295 99.9438 -21.7752 -140.3891 -140.154 98.127 -20.4869 17.5176 -101.8869 138.9842 15.48 136.6363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0153721146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.91830000000004 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1.76698 1.78553 1.79226 1.80704 1.80907 1.81376 1.81568 1.82426 1.84435 1.85315 1.85791 1.87557 1.87972 1.89693 1.91056 1.92050 1.92450 1.93101 1.95179 1.96866 1.97260 1.98268 1.98489 1.99944 2.00157 2.01473 2.02736 2.03397 2.06488 2.07080 2.09214 2.10951 2.11520 2.13739 2.17647 2.20296 2.22757 2.22985 2.24162 2.25963 2.29351 2.32484 2.34532 2.36602 2.36753 2.38296 2.39752 2.39990 2.43506 2.45001 2.47633 2.49646 2.54253 2.55875 2.56890 2.58038 2.59987 2.61262 2.72603 2.74500 2.76497 2.78275 2.79030 2.79576 2.80483 2.81622 2.82925 2.84030 2.85783 2.87563 2.88731 2.89373 2.93384 2.94923 2.96246 2.97237 2.97785 2.98344 2.99957 3.02945 3.03776 3.06928 3.07242 3.11997 3.12247 3.13035 3.14272 3.17737 3.19287 3.22056 3.23984 3.27224 3.35660 3.39249 3.41105 3.50786 3.54267 3.63144 3.70698 3.71077 3.75093 2-A. 0.7049 -1.7343 0.6163 1.9709 -78.7989 -78.1502 -91.1661 7.4099 -7.0870 1.0782 3.9062 4.5549 -8.4610 7.4099 -7.0870 1.0782 21.4797 5.5194 0.6761 -6.9376 -31.5276 -2.4150 7.5190 -6.5821 -15.8004 21.9495 -3151.6565 -1760.6855 -612.6160 -4.7162 -238.7118 16.1136 -0.6515 -41.0202 13.0994 -826.1830 -631.6082 -414.6590 -19.9968 10.4125 5.1130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.91830000000004 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2.208130 2.224236 1.388419 0.000000 2.115835 1.009026 2.139669 3.178643 3.175376 0.000000 3.300486 2.167687 1.086033 2.214677 3.288597 2.568782 0.000000 3.293699 3.272134 2.211231 1.085918 2.168531 4.219290 2.745218 0.000000 2.082471 3.114617 3.128687 2.104370 1.019178 4.031076 4.167246 2.547512 0.000000 3.900083 4.132934 4.800476 5.023128 4.575828 4.081130 5.409203 5.790888 4.566805 0.000000 4.508251 4.926145 5.730090 5.887315 5.249661 4.830917 6.401140 6.671820 5.134052 1.092087 0.000000 4.313419 4.190497 4.802687 5.278740 5.068190 3.946738 5.211099 6.058946 5.231367 1.091930 1.871291 0.000000 3.108743 3.539678 3.994667 3.935139 3.465570 3.813451 4.733507 4.616737 3.343362 1.336567 2.118289 2.116804 0.000000 2.903560 3.042466 3.172222 3.147576 3.038074 3.436018 3.821751 3.763035 3.080797 2.127692 3.100704 2.477083 1.092788 0.000000 3.273858 4.179676 4.613389 4.145312 3.319593 4.659861 5.524836 4.700908 2.795223 2.494133 2.753481 3.484927 1.481580 2.164548 0.000000 4.106871 5.108734 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3.712804 3.727912 2.618814 2.833298 4.683676 4.709926 2.884913 3.676142 3.929711 4.260663 3.204150 3.496574 3.143882 3.479815 3.527237 4.129514 3.648171 4.714044 4.955285 0.000000 3.688454 4.414310 5.713136 5.924190 4.858006 4.221133 6.553463 6.923660 4.988726 3.976119 3.667805 4.523630 4.198120 4.889573 4.198591 3.813344 4.985553 4.421192 4.167732 4.478368 5.480358 2.256087 0.000000 3.715162 4.814305 5.963591 5.833971 4.557229 4.927853 6.941124 6.716597 4.450139 4.612126 4.295324 5.392874 4.460384 5.156896 3.940433 3.455297 4.458631 3.581333 3.045934 3.672905 4.631373 2.257895 1.539647 0.000000 4.183740 4.838506 6.076506 6.301014 5.302913 4.602974 6.879130 7.274219 5.342952 3.346301 2.815926 3.913246 3.841049 4.686166 3.946395 3.379255 4.926252 4.155693 4.184327 4.088655 5.197142 2.869331 1.104292 2.196160 0.000000 4.506810 5.088254 6.443318 6.766395 5.738299 4.753769 7.215026 7.794163 5.951106 4.890154 4.535136 5.305768 5.232219 5.888166 5.298445 4.867448 6.075572 5.400193 5.111491 5.336023 6.481197 3.125398 1.100886 2.211522 1.786627 0.000000 4.503868 5.654607 6.732474 6.496429 5.197701 5.801021 7.729349 7.308658 4.902377 4.717797 4.199459 5.608486 4.624973 5.465943 3.903427 3.083862 4.470619 2.952855 2.571807 2.783816 4.028757 3.113478 2.208315 1.101027 2.391954 2.847980 0.000000 4.270825 5.348258 6.504857 6.366940 5.072786 5.456129 7.473545 7.234686 5.020771 5.676836 5.379696 6.408982 5.490613 6.107493 4.939072 4.492546 5.314850 4.427139 3.730774 4.464770 5.437275 2.892539 2.202277 1.104387 3.054306 2.404807 1.784891 0.000000 2.533062 3.049928 4.389399 4.755951 3.853565 2.821976 5.186067 5.805678 4.220176 3.619822 3.716184 4.001054 3.654147 4.071457 3.939159 4.020791 4.614796 4.833940 4.521218 5.179973 5.778068 1.391263 1.412249 2.336922 2.064712 2.070678 3.225242 2.937413 0.000000 2.572903 3.852731 4.832068 4.525839 3.200801 4.216400 5.869684 5.354451 3.047437 4.238056 4.220266 5.051197 3.705285 4.211272 3.076204 3.032783 3.338556 3.224992 2.533732 3.732030 4.114282 1.390843 2.339612 1.412588 2.932158 3.230690 2.069173 2.064659 2.307188 0.000000 C9H14BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.91830000000004 AuxInfo=1/0/N:3,4,23,24,1,22,2,5,29,30;10,18,13,15,17,16/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3,4.3,5.1/rA:30nC3NC3C3NHHHHC3HHC3HC3OO1CHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s1;;s23;s23;s23;s24;s24;s22s23;s22s24;/rC:-1.4591,.6487,-.4238;-2.5185,.9347,.4312;-3.5468,.0349,.2236;-3.1743,-.7833,-.7893;-1.925,-.3796,-1.241;-2.445,1.5915,1.1936;-4.4769,.0745,.783;-3.7164,-1.6016,-1.2538;-1.2532,-1.0544,-1.6043;.5453,-.8113,2.5864;1.6154,-.5973,2.629;-.0579,-.5794,3.4665;-.0118,-1.3301,1.4878;-1.0802,-1.5529,1.431;.7341,-1.6845,.2577;2.0335,-1.3814,.3156;.2286,-2.2131,-.7091;2.7809,-1.6349,-.8622;2.3758,-1.0442,-1.6961;3.8117,-1.3348,-.6407;2.7474,-2.7017,-1.1267;-.0998,1.282,-.3659;1.6423,2.4061,.5238;2.0232,1.8653,-.8666;2.1493,1.8412,1.3258;1.8864,3.4725,.6464;2.9748,1.3115,-.8558;2.1073,2.676,-1.6119;.2468,2.2083,.6126;.9614,1.0036,-1.2207; 0.6832518 0.4849830 0.3891042 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= 309 309 309 309 309 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 30 MxSgA2= 30. 1 0.7553 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 C N C C N H H H H C H H C H C O O C H H H B C C H H H H O O 13 14 13 13 14 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 11 13 13 1 1 1 1 17 17 0.01818 0.05987 -0.00344 -0.00595 0.05707 -0.00330 -0.00056 -0.00041 -0.00306 0.00095 -0.00005 -0.00004 0.00147 0.00021 0.00001 0.00041 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.06945 -0.00148 -0.00029 0.00024 -0.00010 -0.00019 0.00039 0.02389 0.02425 20.43990 19.34415 -3.86736 -6.69378 18.43993 -14.74545 -2.50649 -1.81543 -13.69376 1.06413 -0.20410 -0.19187 1.65169 0.92207 0.01283 -0.24646 -0.90526 0.00270 -0.00464 -0.00304 -0.00944 99.61461 -1.66110 -0.33149 1.06087 -0.45308 -0.85674 1.75747 -14.48389 -14.69885 7.29347 6.90248 -1.37997 -2.38851 6.57982 -5.26154 -0.89438 -0.64779 -4.88628 0.37971 -0.07283 -0.06846 0.58936 0.32902 0.00458 -0.08794 -0.32302 0.00096 -0.00166 -0.00109 -0.00337 35.54497 -0.59272 -0.11828 0.37854 -0.16167 -0.30571 0.62711 -5.16821 -5.24491 6.81802 6.45252 -1.29001 -2.23281 6.15090 -4.91855 -0.83608 -0.60556 -4.56775 0.35495 -0.06808 -0.06400 0.55095 0.30757 0.00428 -0.08221 -0.30196 0.00090 -0.00155 -0.00101 -0.00315 33.22786 -0.55408 -0.11057 0.35387 -0.15113 -0.28578 0.58623 -4.83131 -4.90301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.008580 0.036300 0.004016 -0.000749 0.051798 -0.001715 0.001072 -0.003183 0.010895 0.002299 0.001548 0.000703 0.004696 0.003117 0.003223 0.001813 0.007096 0.001059 0.001094 0.000708 0.000918 0.108744 -0.003378 -0.004664 -0.001658 -0.002047 -0.001690 -0.002374 0.133262 0.135380 -0.077157 -0.208002 -0.004499 0.000791 -0.215356 -0.005920 0.000554 0.005903 -0.018106 -0.002231 -0.000742 -0.000563 -0.002229 -0.002888 -0.001400 -0.000743 -0.002922 -0.000513 -0.000643 -0.000353 -0.000367 -0.090540 0.006739 0.006395 0.004479 0.003941 0.002647 0.002989 -0.101069 -0.079962 0.068577 0.171702 0.000483 -0.000042 0.163557 0.007636 -0.001626 -0.002720 0.007211 -0.000068 -0.000806 -0.000139 -0.002468 -0.000229 -0.001823 -0.001070 -0.004173 -0.000546 -0.000451 -0.000355 -0.000551 -0.018205 -0.003361 -0.001730 -0.002821 -0.001895 -0.000957 -0.000615 -0.032194 -0.055418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.101049 -0.081336 -0.006602 -0.001474 -0.060554 -0.014628 0.004020 -0.000452 -0.005256 -0.000474 0.000842 0.000905 0.001395 -0.000081 -0.000848 0.000009 -0.004477 -0.000302 -0.000216 -0.000142 -0.000528 -0.051987 0.000402 0.000013 0.003108 -0.000026 0.001391 -0.001266 -0.041854 0.032734 0.175744 0.325159 0.018470 0.009950 0.333808 -0.011224 -0.002832 -0.000210 -0.017755 0.004094 0.000357 0.001231 -0.000379 0.003900 0.000553 -0.000149 -0.002150 -0.000340 -0.000688 -0.000198 -0.000292 0.151382 0.000209 -0.001717 0.000168 0.000073 -0.000585 0.000771 0.151539 0.140806 -0.115526 -0.103212 -0.012627 -0.005045 -0.067584 0.015406 -0.003487 0.002013 0.003209 -0.001270 0.000009 0.000900 0.000510 -0.000541 -0.000051 0.000082 0.001348 0.000106 0.000095 0.000034 0.000115 -0.040269 0.000690 -0.001653 0.001135 0.000081 -0.002211 -0.003511 -0.049424 0.030829 0.5987 0.7987 -0.0609 -0.5362 0.456 0.7103 0.595 -0.3926 0.7013 -0.1441 -0.1383 0.2824 -19.336 -18.555 37.891 -6.9 -6.621 13.521 -6.45 -6.189 12.639 1 C 13 -0.118 0.9358 0.3323 0.7767 0.2954 -0.5563 0.6187 -0.1925 0.7617 -0.2344 -0.2275 0.4619 -9.04 -8.774 17.815 -3.226 -3.131 6.357 -3.015 -2.927 5.942 2 N 14 -0.4829 0.4442 0.7546 0.5905 0.8015 -0.0939 0.6466 -0.4002 0.6494 -0.0188 -0.0079 0.0267 -2.519 -1.058 3.577 -0.899 -0.377 1.276 -0.84 -0.353 1.193 3 C 13 -0.6651 0.2234 0.7125 0.4411 0.8874 0.1336 0.6025 -0.4032 0.6888 -0.0109 -7.0E-4 0.0116 -1.464 -0.094 1.558 -0.522 -0.034 0.556 -0.488 -0.031 0.52 4 C 13 0.71 0.4777 -0.5174 -0.2922 0.8683 0.4008 0.6407 -0.1334 0.7561 -0.2322 -0.2262 0.4583 -8.954 -8.723 17.677 -3.195 -3.113 6.308 -2.987 -2.91 5.897 5 N 14 0.5092 0.8223 -0.254 0.6909 -0.2146 0.6904 -0.5132 0.527 0.6774 -0.0197 -0.0084 0.0281 -10.531 -4.475 15.006 -3.758 -1.597 5.355 -3.513 -1.493 5.006 6 H 1 -0.0506 0.6186 0.7841 0.7741 -0.4718 0.4222 0.6311 0.6283 -0.455 -0.0042 -0.0029 0.0071 -2.238 -1.559 3.797 -0.799 -0.556 1.355 -0.747 -0.52 1.267 7 H 1 0.7692 -0.1003 0.6311 -0.637 -0.199 0.7447 -0.0509 0.9749 0.217 -0.0033 -0.0031 0.0064 -1.759 -1.642 3.401 -0.628 -0.586 1.214 -0.587 -0.548 1.135 8 H 1 0.1697 0.9855 -0.0057 0.652 -0.108 0.7505 0.739 -0.1311 -0.6608 -0.019 -0.0087 0.0277 -10.153 -4.628 14.781 -3.623 -1.651 5.274 -3.387 -1.544 4.931 9 H 1 -0.4609 0.5157 0.7223 0.4174 0.8442 -0.3364 0.7832 -0.1465 0.6043 -0.0036 -0.002 0.0055 -0.481 -0.263 0.744 -0.172 -0.094 0.266 -0.161 -0.088 0.248 10 C 13 -0.3297 0.8441 0.4228 0.0217 -0.441 0.8973 0.9438 0.305 0.1271 -0.0011 -8.0E-4 0.0019 -0.569 -0.428 0.997 -0.203 -0.153 0.356 -0.19 -0.143 0.332 11 H 1 0.0747 0.7421 -0.6661 0.6879 -0.5219 -0.5043 0.7219 0.4206 0.5495 -0.0013 -9.0E-4 0.0022 -0.683 -0.473 1.156 -0.244 -0.169 0.413 -0.228 -0.158 0.386 12 H 1 0.1593 -0.696 0.7001 -0.1054 0.6932 0.713 0.9816 0.1874 -0.0371 -0.0031 -0.0019 0.005 -0.411 -0.257 0.668 -0.147 -0.092 0.238 -0.137 -0.086 0.223 13 C 13 -0.3379 0.7501 0.5684 0.4379 0.6599 -0.6105 0.8331 -0.0426 0.5515 -0.0033 -0.0024 0.0057 -1.74 -1.303 3.043 -0.621 -0.465 1.086 -0.58 -0.435 1.015 14 H 1 -0.1258 -0.1167 0.9852 0.1581 0.978 0.136 0.9794 -0.1729 0.1046 -0.0019 -0.0015 0.0034 -0.253 -0.207 0.461 -0.09 -0.074 0.164 -0.085 -0.069 0.154 15 C 13 0.0505 -0.2277 0.9724 0.0097 0.9737 0.2275 0.9987 0.002 -0.0513 -0.0011 -7.0E-4 0.0018 0.079 0.052 -0.132 0.028 0.019 -0.047 0.026 0.017 -0.044 16 O 17 0.1354 0.7041 -0.6971 0.377 0.614 0.6934 0.9163 -0.3567 -0.1824 -0.0051 -0.0041 0.0093 0.37 0.3 -0.671 0.132 0.107 -0.239 0.124 0.1 -0.224 17 O 17 0.0784 -0.5184 0.8515 0.2598 0.8353 0.4846 0.9625 -0.1832 -0.2002 -6.0E-4 -5.0E-4 0.0012 -0.086 -0.073 0.159 -0.031 -0.026 0.057 -0.029 -0.024 0.053 18 C 13 0.3165 -0.256 0.9134 0.196 0.9598 0.201 0.9281 -0.1154 -0.3539 -7.0E-4 -7.0E-4 0.0014 -0.382 -0.356 0.738 -0.136 -0.127 0.263 -0.127 -0.119 0.246 19 H 1 0.1236 -0.3432 0.9311 0.1811 0.9303 0.3189 0.9757 -0.1292 -0.1772 -4.0E-4 -4.0E-4 8.0E-4 -0.21 -0.197 0.407 -0.075 -0.07 0.145 -0.07 -0.066 0.136 20 H 1 0.1076 -0.2235 0.9687 0.3625 0.9162 0.1711 0.9258 -0.3327 -0.1796 -6.0E-4 -6.0E-4 0.0012 -0.325 -0.296 0.621 -0.116 -0.106 0.222 -0.109 -0.099 0.207 21 H 1 -0.4865 0.2736 0.8298 0.3188 0.9398 -0.123 0.8135 -0.2047 0.5444 -0.1202 -0.1029 0.2231 -20.586 -17.619 38.204 -7.345 -6.287 13.632 -6.867 -5.877 12.744 22 B 11 -0.6941 -0.0211 0.7196 0.7187 -0.0769 0.691 0.0408 0.9968 0.0685 -0.0036 -0.0032 0.0068 -0.481 -0.432 0.913 -0.172 -0.154 0.326 -0.16 -0.144 0.304 23 C 13 0.8981 0.0596 0.4357 -0.4386 0.1911 0.8781 0.031 0.9798 -0.1978 -0.0055 -0.0012 0.0067 -0.738 -0.165 0.903 -0.263 -0.059 0.322 -0.246 -0.055 0.301 24 C 13 0.6157 -0.3516 0.7052 -0.6909 0.1894 0.6977 0.3788 0.9168 0.1263 -0.0032 -0.0027 0.0059 -1.729 -1.43 3.158 -0.617 -0.51 1.127 -0.577 -0.477 1.054 25 H 1 0.9268 0.0091 -0.3754 0.3754 -0.0113 0.9268 -0.0042 0.9999 0.0139 -0.0021 -0.0019 0.0039 -1.108 -0.996 2.104 -0.395 -0.355 0.751 -0.37 -0.332 0.702 26 H 1 0.8363 -0.4118 -0.3621 0.4868 0.2537 0.8358 0.2523 0.8753 -0.4126 -0.0021 -0.002 0.0041 -1.132 -1.051 2.183 -0.404 -0.375 0.779 -0.378 -0.35 0.728 27 H 1 0.0154 0.5236 0.8518 0.9822 0.1513 -0.1109 -0.187 0.8384 -0.512 -0.0028 -0.0027 0.0054 -1.472 -1.417 2.889 -0.525 -0.506 1.031 -0.491 -0.473 0.964 28 H 1 -0.3115 0.6111 0.7277 0.4434 0.7708 -0.4575 0.8404 -0.1802 0.5111 -0.1386 -0.0958 0.2344 10.028 6.933 -16.961 3.578 2.474 -6.052 3.345 2.313 -5.658 29 O 17 2.77309754e-01 -6.82325886e-01 2.42465894e-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 6 7 6 6 7 1 1 1 1 6 1 1 6 1 6 8 8 6 1 1 1 5 6 6 1 1 1 1 8 8 -0.021620847 -0.034097357 0.008750478 0.015534588 -0.004161056 0.008631484 -0.003233125 0.003030683 -0.001458145 0.003785805 0.001008024 0.001324892 -0.021512186 0.017775177 -0.012012393 -0.000359627 0.000318914 -0.000667151 -0.000174881 -0.000071497 0.000062898 0.000288042 -0.000066166 -0.000081930 0.010994225 -0.005209757 0.004564938 0.005639289 0.038193685 0.014933207 -0.000185317 -0.001886496 -0.007524075 0.002847114 -0.002132814 -0.004757920 0.000545178 -0.044728515 0.001488341 0.000353741 0.000589511 0.001772601 -0.001302513 0.023155755 -0.032103699 0.002467830 -0.004588662 0.002674390 -0.007543013 -0.009281591 0.020052125 -0.000359437 0.000111088 -0.000620583 0.000237201 0.000532418 0.000303984 0.000111663 0.000048915 0.000165452 0.000134307 -0.000002936 0.000032965 -0.015403207 -0.078085904 -0.027867363 0.019002370 0.045520762 -0.000190408 0.010780926 0.046351807 0.014032405 0.002684864 0.003102817 0.001816515 0.010218029 0.005559580 -0.001288724 -0.004578260 0.009726806 0.003222957 -0.000066564 0.005211301 -0.001053416 -0.070937393 0.021338792 -0.037820690 0.061651199 -0.037263284 0.043616866 0.078085904 0.019850379 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7549 0.7546 0.7547 0.7546 0.7547 0.7547 0.7549 0.7553 0.7550 0.7549 0.7550 0.7552 0.7555 0.7563 0.7561 0.7559 0.7561 0.7562 0.7565 0.7565 0.7565 0.7566 0.7566 0.7566 0.7566 0.7566 0.7565 0.7566 open 1 1 1 -785.851988725369 -785.851992076698 -0.000003351329 -785.851992270798 -0.000000194100 -785.851992288242 -0.000000017444 -785.851992298553 -0.000000010311 -785.851992300440 -0.000000001887 -785.851992301596 -0.000000001157 -785.851992302125 -0.000000000529 -785.851992302401 -0.000000000276 -785.851992302512 -0.000000000111 -785.851992302527 -0.000000000015 -785.851992302531 -0.000000000004 -785.851992303 12 0.7566 7.784451621340e+02 -4.178437944286e+03 1.442218631972e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572664002 LenY= 1572567461 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7566 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C N C C N H H H H C H H C H C O O C H H H B C C H H H H O O 13 14 13 13 14 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 11 13 13 1 1 1 1 17 17 0.03110 0.07417 -0.00909 -0.00193 0.09272 -0.00296 -0.00021 -0.00048 0.00335 0.01677 -0.00133 -0.00136 -0.00514 0.00072 0.00629 0.00109 0.00307 -0.00001 0.00012 -0.00001 0.00007 0.00380 -0.00153 -0.00179 0.00069 0.00034 0.00025 0.00064 0.01326 0.01348 34.96584 23.96529 -10.21766 -2.16612 29.95741 -13.24254 -0.92983 -2.13792 14.99200 18.85645 -5.94888 -6.09489 -5.78144 3.19657 7.07178 -0.65937 -1.85853 -0.01159 0.52823 -0.02339 0.30447 5.45571 -1.71667 -2.01508 3.06961 1.50111 1.10893 2.84179 -8.03550 -8.17253 12.47668 8.55141 -3.64592 -0.77292 10.68955 -4.72527 -0.33179 -0.76286 5.34952 6.72845 -2.12271 -2.17481 -2.06296 1.14061 2.52339 -0.23528 -0.66317 -0.00414 0.18849 -0.00835 0.10864 1.94673 -0.61255 -0.71903 1.09531 0.53563 0.39569 1.01402 -2.86727 -2.91616 11.66335 7.99396 -3.40825 -0.72254 9.99272 -4.41724 -0.31016 -0.71313 5.00079 6.28983 -1.98433 -2.03304 -1.92848 1.06626 2.35889 -0.21994 -0.61994 -0.00387 0.17620 -0.00780 0.10156 1.81983 -0.57262 -0.67216 1.02391 0.50072 0.36990 0.94792 -2.68036 -2.72606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.134968 -0.151458 -0.000573 -0.014447 -0.189898 -0.020892 0.004317 -0.000042 -0.003567 -0.046777 0.006796 -0.002814 0.014983 -0.005065 -0.007706 -0.003681 -0.010550 0.001221 0.001636 0.001320 0.000568 -0.033210 0.004241 0.004630 0.002468 0.001111 0.003694 0.001946 -0.061780 -0.052845 0.070087 0.095812 0.011191 0.007161 -0.067926 0.004763 -0.002208 0.003050 0.003880 0.076975 -0.001722 -0.001473 -0.028226 0.002471 0.011963 0.009219 0.016531 -0.000396 -0.000516 -0.000518 0.000175 0.039487 -0.001466 -0.001937 -0.001688 0.000432 -0.001967 -0.000397 0.070569 0.045948 0.064882 0.055646 -0.010618 0.007286 0.257825 0.016129 -0.002110 -0.003008 -0.000313 -0.030198 -0.005074 0.004287 0.013243 0.002594 -0.004256 -0.005538 -0.005982 -0.000826 -0.001120 -0.000802 -0.000743 -0.006277 -0.002775 -0.002694 -0.000780 -0.001544 -0.001727 -0.001549 -0.008789 0.006897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.145399 -0.185083 0.006288 0.001321 -0.095557 -0.004348 0.001578 0.005676 -0.020680 -0.022832 0.000311 -0.003124 0.009198 -0.001528 -0.005817 -0.002544 0.020858 -0.001693 -0.001922 -0.000899 -0.001280 -0.032138 0.002921 0.003056 0.001647 0.002795 0.000899 0.002712 -0.035495 -0.055110 0.146112 0.168137 -0.008085 0.005277 0.168593 0.003310 -0.003652 0.001910 -0.012216 0.009145 0.002177 -0.004750 -0.000282 0.001392 0.002276 -0.000500 -0.009811 -0.000410 -0.001355 -0.000237 -0.000363 0.034505 0.001620 -0.000882 0.002259 0.000891 -0.000401 -0.001573 0.029799 0.050721 -0.278475 -0.322836 -0.003644 -0.026584 -0.295513 0.019929 -0.000150 0.001916 0.013497 -0.052351 -0.003121 -0.001277 0.021011 -0.004757 -0.011175 -0.002825 -0.005292 -0.000007 0.000718 0.000050 0.000353 -0.083952 0.001233 0.000267 0.000328 0.000664 -0.000146 -0.000893 -0.104547 -0.113500 0.6889 -0.2971 -0.6612 0.6364 0.6845 0.3555 -0.347 0.6657 -0.6606 -0.2125 -0.2097 0.4222 -28.514 -28.144 56.658 -10.175 -10.042 20.217 -9.511 -9.388 18.899 1 C 13 0.6726 0.6631 0.3284 -0.6463 0.3103 0.6971 -0.3603 0.6812 -0.6373 -0.2518 -0.2439 0.4958 -9.712 -9.408 19.121 -3.466 -3.357 6.823 -3.24 -3.138 6.378 2 N 14 0.4841 0.0055 0.875 0.7457 -0.5256 -0.4093 0.4577 0.8507 -0.2586 -0.0151 -6.0E-4 0.0157 -2.028 -0.076 2.104 -0.724 -0.027 0.751 -0.677 -0.025 0.702 3 C 13 -0.5215 0.5853 0.6208 0.8512 0.4066 0.3317 0.0583 -0.7015 0.7103 -0.0222 -0.0118 0.034 -2.981 -1.578 4.559 -1.064 -0.563 1.627 -0.994 -0.526 1.521 4 C 13 0.8016 -0.3595 -0.4777 0.5308 0.7955 0.2923 0.2749 -0.4879 0.8285 -0.2475 -0.2403 0.4878 -9.546 -9.267 18.812 -3.406 -3.307 6.713 -3.184 -3.091 6.275 5 N 14 0.9211 0.3106 -0.2349 -0.3894 0.7353 -0.5547 4.0E-4 0.6024 0.7982 -0.0232 -0.008 0.0312 -12.38 -4.251 16.631 -4.417 -1.517 5.934 -4.129 -1.418 5.547 6 H 1 0.4339 -0.323 0.8411 -0.0192 0.93 0.3671 0.9008 0.1754 -0.3973 -0.0039 -0.0023 0.0062 -2.1 -1.227 3.327 -0.749 -0.438 1.187 -0.701 -0.409 1.11 7 H 1 0.7871 -0.4983 -0.3636 0.1616 -0.4023 0.9011 0.5953 0.768 0.2362 -0.0045 -0.0035 0.008 -2.41 -1.879 4.289 -0.86 -0.67 1.53 -0.804 -0.627 1.431 8 H 1 0.7813 0.6216 0.0561 0.271 -0.419 0.8666 -0.5622 0.6619 0.4958 -0.0209 -0.0107 0.0316 -11.149 -5.687 16.836 -3.978 -2.029 6.008 -3.719 -1.897 5.616 9 H 1 0.1918 0.3993 0.8965 0.9678 0.0745 -0.2403 -0.1627 0.9138 -0.3721 -0.0516 -0.0508 0.1024 -6.918 -6.817 13.736 -2.469 -2.433 4.901 -2.308 -2.274 4.582 10 C 13 -0.144 0.4936 0.8577 0.1151 0.8692 -0.481 0.9829 -0.0294 0.182 -0.0072 0.0 0.0072 -3.861 0.025 3.836 -1.378 0.009 1.369 -1.288 0.008 1.28 11 H 1 0.7742 0.5082 0.3773 -0.4382 0.8605 -0.2599 -0.4568 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-0.5967 0.7792 0.8658 0.271 0.4206 -0.0025 -0.0016 0.0041 -1.331 -0.847 2.177 -0.475 -0.302 0.777 -0.444 -0.282 0.726 25 H 1 -0.6761 0.6785 0.2873 0.0486 -0.348 0.9362 0.7352 0.647 0.2024 -0.0021 -0.0017 0.0038 -1.106 -0.931 2.036 -0.395 -0.332 0.727 -0.369 -0.31 0.679 26 H 1 -0.1341 0.9663 0.2197 0.106 -0.2065 0.9727 0.9853 0.1538 -0.0747 -0.0021 -0.0017 0.0039 -1.134 -0.928 2.062 -0.405 -0.331 0.736 -0.378 -0.31 0.688 27 H 1 0.5858 -0.5816 0.5644 -0.1217 0.6254 0.7708 0.8013 0.5202 -0.2955 -0.0023 -0.002 0.0043 -1.207 -1.081 2.287 -0.431 -0.386 0.816 -0.403 -0.36 0.763 28 H 1 -0.3572 0.4686 0.8079 0.91 0.3695 0.188 -0.2104 0.8024 -0.5585 -0.0826 -0.07 0.1526 5.977 5.068 -11.045 2.133 1.808 -3.941 1.994 1.69 -3.684 29 O 17 PT31138.600S 2024-09-22T17:14:29.000 -19.29764 -19.24803 -19.24616 -19.23751 -14.47817 -14.46606 -10.42200 -10.34670 -10.34407 -10.34347 -10.32709 -10.32181 -10.31890 -10.30872 -10.30755 -6.86175 -1.19873 -1.14662 -1.10253 -1.09828 -1.07375 -0.97475 -0.88486 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0.95851 0.96993 0.99297 1.01704 1.04881 1.08309 1.08489 1.11080 1.13136 1.13916 1.14476 1.15020 1.17238 1.18318 1.19967 1.21275 1.23355 1.24598 1.26800 1.27099 1.29315 1.30610 1.31844 1.32182 1.33363 1.36109 1.38049 1.38582 1.40007 1.42149 1.43854 1.44345 1.46921 1.48343 1.48590 1.52863 1.53864 1.55941 1.59551 1.60485 1.65089 1.66340 1.67495 1.68299 1.70906 1.71651 1.73751 1.75207 1.75927 1.77778 1.79534 1.80270 1.81519 1.82256 1.82531 1.84013 1.84398 1.85372 1.86208 1.87868 1.88036 1.89105 1.90694 1.92177 1.93059 1.93945 1.94295 1.95322 1.96087 1.97226 1.99445 2.00324 2.00575 2.02694 2.03039 2.04334 2.04579 2.05212 2.08583 2.09004 2.10028 2.12647 2.15574 2.16436 2.17200 2.18978 2.20574 2.22932 2.25418 2.26956 2.29403 2.34948 2.36445 2.36966 2.40707 2.41480 2.43009 2.44367 2.46940 2.47633 2.50186 2.51051 2.53252 2.53748 2.55126 2.60336 2.62311 2.66751 2.71580 2.74227 2.75910 2.76750 2.78800 2.79634 2.82290 2.84133 2.86177 2.87305 2.89620 2.90373 2.91513 2.93535 2.94849 2.96621 2.98302 2.99635 3.00322 3.05096 3.07926 3.08767 3.10877 3.13322 3.13967 3.15891 3.16483 3.18378 3.18914 3.27706 3.29972 3.31817 3.32333 3.35421 3.43989 3.44733 3.53075 3.57507 3.60693 3.66546 3.69192 3.74026 3.78755 -19.29760 -19.24711 -19.24533 -19.23745 -14.47424 -14.46217 -10.42180 -10.34670 -10.34411 -10.34350 -10.32721 -10.32155 -10.31490 -10.30836 -10.30729 -6.86063 -1.19855 -1.14465 -1.10140 -1.09215 -1.07162 -0.96551 -0.88425 -0.83872 -0.81603 -0.80873 -0.71755 -0.70933 -0.70854 -0.68322 -0.65198 -0.64577 -0.60163 -0.59423 -0.58817 -0.57043 -0.56558 -0.56125 -0.55063 -0.52859 -0.52577 -0.51988 -0.50425 -0.50309 -0.49414 -0.48926 -0.47953 -0.45899 -0.45283 -0.43706 -0.41517 -0.41259 -0.40462 -0.38452 -0.36910 -0.35708 -0.35518 -0.34172 -0.30239 0.02474 0.06708 0.12016 0.13288 0.14696 0.16042 0.16657 0.16871 0.17854 0.18844 0.18957 0.19715 0.20892 0.21325 0.21807 0.22090 0.22627 0.23456 0.24854 0.25224 0.26060 0.27107 0.28726 0.29259 0.31672 0.33181 0.35434 0.37323 0.37470 0.38260 0.39202 0.39320 0.41686 0.44091 0.45210 0.46157 0.47686 0.50208 0.51924 0.53731 0.54491 0.55174 0.55980 0.56205 0.57345 0.58542 0.59158 0.61125 0.61355 0.62002 0.62469 0.63099 0.65700 0.66275 0.66543 0.68791 0.68937 0.70155 0.71053 0.72051 0.72395 0.72974 0.73672 0.74262 0.74521 0.75092 0.75896 0.76118 0.76922 0.77631 0.78739 0.80014 0.80696 0.81398 0.82352 0.83482 0.84851 0.85256 0.86285 0.88446 0.88925 0.90611 0.92777 0.93577 0.96350 0.97581 0.99671 1.01950 1.05271 1.08532 1.08878 1.11273 1.13432 1.14123 1.14695 1.15246 1.17534 1.18642 1.20356 1.21861 1.23789 1.24870 1.27056 1.27320 1.29600 1.30812 1.32056 1.32354 1.33485 1.36352 1.38381 1.38735 1.40237 1.42299 1.44120 1.44787 1.47296 1.48533 1.49028 1.53082 1.54168 1.56062 1.59767 1.60796 1.65359 1.66428 1.67530 1.68514 1.71128 1.71812 1.74150 1.75603 1.76031 1.77947 1.79667 1.80396 1.81677 1.82486 1.82614 1.84205 1.84576 1.85512 1.86352 1.87936 1.88199 1.89162 1.90768 1.92272 1.93168 1.94115 1.94455 1.95473 1.96234 1.97631 1.99611 2.00543 2.00771 2.02809 2.03229 2.04467 2.04728 2.05655 2.08665 2.09494 2.10482 2.13141 2.15713 2.16644 2.17316 2.19099 2.20691 2.23162 2.25916 2.27093 2.30062 2.35246 2.36507 2.37039 2.40751 2.41722 2.43667 2.44530 2.47026 2.47674 2.50330 2.51537 2.53581 2.53943 2.55310 2.60347 2.62418 2.67818 2.72090 2.74479 2.75923 2.77302 2.78819 2.79676 2.82390 2.85038 2.86268 2.87383 2.90096 2.90860 2.91543 2.94001 2.95600 2.97215 2.98354 3.00035 3.00359 3.05220 3.07967 3.09352 3.11118 3.13588 3.14039 3.16114 3.16761 3.18738 3.19307 3.27975 3.30073 3.31996 3.32422 3.35464 3.44360 3.44998 3.53148 3.57522 3.61054 3.66726 3.69427 3.74041 3.78772 2-A. 2.34642178e-01 2.46237853e-01 6.94351924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5964 0.6259 1.7649 1.9652 -75.6004 -94.1565 -91.2026 3.1085 -5.5478 2.5657 11.3861 -7.1700 -4.2161 3.1085 -5.5478 2.5657 3.3096 12.3133 8.8183 14.3790 -4.8021 4.3382 0.9165 -1.8883 -5.5277 -7.2359 -1961.6659 -1317.7362 -713.5225 6.2974 -80.8496 12.9018 10.4430 -15.7823 29.8707 -525.4709 -467.3787 -347.5167 55.7136 -13.4102 0.8530 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -785.8519923 0.756571 0. 0.750033 6.441E-9 2.59E-5 5.6250416,-0.5584319,-5.0666097,5.4322403,4.7558407,0.0712726 C01 [X(C9H14B1N2O4)] 0.0364039 -0.5331671 0.5587685 0.000033886 0.000090532 0.000011432 -0.000005791 -0.000013364 -0.000020280 -0.000005937 0.000042284 -0.000006718 0.000039662 0.000003681 0.000000398 -0.000040990 -0.000126161 0.000062175 0.000000153 -0.000009471 0.000004845 0.000001193 -0.000014488 0.000007367 -0.000011224 -0.000006402 0.000000993 0.000007280 0.000028623 -0.000062760 0.000005142 -0.000014804 0.000003983 0.000001954 0.000000983 0.000005142 -0.000001619 0.000009163 0.000002819 -0.000045038 0.000018179 -0.000035353 0.000006145 -0.000001296 -0.000001979 0.000027881 -0.000024478 0.000061908 -0.000028772 0.000005091 -0.000044615 0.000008884 0.000023614 0.000003621 0.000030449 0.000000132 0.000046717 0.000000370 -0.000002573 -0.000008496 -0.000003729 -0.000000176 -0.000004022 0.000001923 0.000002029 -0.000008359 0.000002477 0.000015921 -0.000031689 -0.000013017 0.000007430 0.000026361 0.000016879 -0.000008194 -0.000019502 -0.000000513 -0.000006989 -0.000001106 0.000002635 0.000000454 -0.000007186 -0.000002368 0.000004345 0.000008903 -0.000006817 -0.000003352 0.000001898 -0.000008887 -0.000019419 0.000010176 -0.000012211 -0.000001295 -0.000006671 210.91830000000004 AuxInfo=1/0/N:3,4,23,24,1,22,2,5,29,30;10,18,13,15,17,16/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3,4.3,5.1/rA:30nC3NC3C3NHHHHC3HHC3HC3OO1CHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s1;;s23;s23;s23;s24;s24;s22s23;s22s24;/rC:1.1638,.2202,-.1368;2.3938,.2058,.5129;2.8824,1.4939,.6239;2.004,2.3179,.0045;.9779,1.5461,-.5239;2.7592,-.6131,.9755;3.8346,1.7166,1.0964;2.0451,3.3938,-.1371;.0264,1.9059,-.5852;-.6153,-.4632,3.2659;-1.4628,-1.1519,3.2606;.1936,-.6534,3.9743;-.5628,.5736,2.4241;.2767,1.2732,2.4195;-1.6201,.9096,1.442;-2.63,.0358,1.4251;-1.5909,1.8887,.7277;-3.6355,.2711,.4538;-3.1971,.2366,-.5537;-4.3759,-.5272,.5807;-4.1083,1.2518,.6075;.24,-.9543,-.2755;-.6477,-2.9766,.1851;-1.493,-2.2658,-.8876;-1.1718,-3.0009,1.1568;-.3899,-4.0101,-.093;-2.5654,-2.255,-.6385;-1.3766,-2.7379,-1.8793;.5211,-2.1916,.2953;-.9883,-.9471,-.9279; Gaussian 16 GINC-BERON08 GRUFOR coments ES64L-G16RevC.02 84 C1[X(C9H14BN2O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.91830000000004 AuxInfo=1/0/N:3,4,23,24,1,22,2,5,29,30;10,18,13,15,17,16/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3,4.3,5.1/rA:30nC3NC3C3NHHHHC3HHC3HC3OO1CHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s1;;s23;s23;s23;s24;s24;s22s23;s22s24;/rC:1.1638,.2202,-.1368;2.3938,.2058,.5129;2.8824,1.4939,.6239;2.004,2.3179,.0045;.9779,1.5461,-.5239;2.7592,-.6131,.9755;3.8346,1.7166,1.0964;2.0451,3.3938,-.1371;.0264,1.9059,-.5852;-.6153,-.4632,3.2659;-1.4628,-1.1519,3.2606;.1936,-.6534,3.9743;-.5628,.5736,2.4241;.2767,1.2732,2.4195;-1.6201,.9096,1.442;-2.63,.0358,1.4251;-1.5909,1.8887,.7277;-3.6355,.2711,.4538;-3.1971,.2366,-.5537;-4.3759,-.5272,.5807;-4.1083,1.2518,.6075;.24,-.9543,-.2755;-.6477,-2.9766,.1851;-1.493,-2.2658,-.8876;-1.1718,-3.0009,1.1568;-.3899,-4.0101,-.093;-2.5654,-2.255,-.6385;-1.3766,-2.7379,-1.8793;.5211,-2.1916,.2953;-.9883,-.9471,-.9279; 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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 11 12 12 1 1 1 1 16 16 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 3 0 0 1 1 1 1 0 0 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "83_COOMe_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 5 9 10 10 10 13 13 15 15 16 18 18 18 22 22 23 23 23 23 24 24 24 2 5 22 3 6 4 7 5 8 9 17 11 12 13 14 15 16 17 18 19 20 21 29 30 24 25 26 29 27 28 30 1.3911 1.3937 1.5007 1.3821 1.009 1.3543 1.086 1.3884 1.0859 1.0192 2.0831 1.0921 1.0919 1.3366 1.0928 1.4816 1.3356 1.2124 1.4177 1.0993 1.0962 1.0995 1.3913 1.3908 1.5396 1.1043 1.1009 1.4122 1.101 1.1044 1.4126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 11 11 12 10 10 14 13 13 16 15 9 16 16 16 19 19 20 1 1 29 24 24 24 25 25 26 23 23 23 27 27 28 22 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 10 10 13 13 13 15 15 15 16 17 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 29 30 5 22 22 3 6 6 4 7 7 5 8 8 4 9 9 17 12 13 13 14 15 15 16 17 17 18 15 19 20 21 20 21 21 29 30 30 25 26 29 26 29 29 27 28 30 28 30 30 23 24 104.9182 125.4065 129.5537 109.9075 122.8658 126.2653 107.5162 122.4145 130.0043 108.3707 129.6288 121.9478 108.9408 118.4998 121.1025 133.1579 117.9209 121.1039 120.9727 121.9652 124.4294 113.5928 113.5539 123.8146 122.6262 115.871 113.3744 109.8682 106.1899 110.9341 110.6479 109.1267 110.0522 122.2593 125.6565 112.0529 111.2625 112.703 104.6009 108.2301 109.6552 110.3497 112.4348 111.7441 104.7555 108.0595 110.1947 109.6215 107.1671 107.2961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 22 22 2 2 22 22 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 4 5 11 11 12 12 10 10 14 14 13 17 13 16 15 15 15 1 30 1 29 25 25 25 26 26 26 29 29 29 24 25 26 23 27 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 2 2 2 2 5 5 5 5 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 9 9 17 13 13 13 13 15 15 15 15 16 16 17 17 18 18 18 29 29 30 30 24 24 24 24 24 24 24 24 24 29 29 29 30 30 30 3 6 3 6 4 9 4 9 29 30 29 30 4 7 4 7 5 8 5 8 1 9 1 9 17 17 15 14 15 14 15 16 17 16 17 18 18 9 9 19 20 21 23 23 24 24 27 28 30 27 28 30 27 28 30 22 22 22 22 22 22 5.1885 174.6008 -171.1188 -1.7064 -5.982 -149.8611 170.1141 26.2349 2.4461 -179.7536 -172.9241 4.8762 -2.453 -179.7908 -171.4179 11.2442 -1.3791 -178.73 175.6868 -1.6641 4.7003 147.4691 -177.7041 -34.9352 50.7344 -88.6347 -31.7359 179.7914 1.1664 -0.8065 -179.4315 -2.8381 176.349 178.4348 -2.3781 -176.7981 4.0039 62.2439 -118.641 60.4215 -179.8861 -60.3261 169.3966 -8.6751 176.8756 -5.1313 -21.8376 -143.5566 97.8295 99.9438 -21.7752 -140.3891 -140.154 98.127 -20.4869 17.5176 -101.8869 138.9842 15.48 136.6363 -104.5604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00154 0.00207 0.00394 0.00493 0.00626 0.00648 0.00717 0.01069 0.01235 0.01465 0.01569 0.01959 0.02143 0.02291 0.02618 0.02998 0.03417 0.04125 0.04312 0.04633 0.04777 0.04834 0.05036 0.05296 0.05946 0.08034 0.08286 0.08445 0.09399 0.09582 0.09679 0.09968 0.10100 0.10630 0.10650 0.10768 0.10873 0.11476 0.12622 0.13255 0.14409 0.17562 0.19026 0.19182 0.20095 0.21801 0.22545 0.24544 0.25040 0.25315 0.25895 0.27022 0.28165 0.30162 0.32347 0.32699 0.33120 0.33297 0.33895 0.34470 0.34609 0.34840 0.35415 0.36209 0.36416 0.36697 0.36884 0.37033 0.38227 0.38286 0.39676 0.40311 0.40745 0.41829 0.43278 0.44974 0.45443 0.49327 0.51070 0.55995 0.62904 0.70845 0.90523 Angle between quadratic step and forces= 74.29 degrees. 1 2 3 0.02491395 0.00044604 0.00000009 0.00011755 0.00000687 0.00000687 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.62880 2.63373 2.83586 2.61179 1.90678 2.55934 2.05230 2.62373 2.05209 1.92597 3.93655 2.06375 2.06345 2.52575 2.06507 2.79978 2.52385 2.29107 2.67911 2.07730 2.07156 2.07784 2.62911 2.62831 2.90951 2.08681 2.08037 2.66876 2.08064 2.08699 2.66940 1.83117 2.18876 2.26114 1.91825 2.14441 2.20374 1.87651 2.13654 2.26900 1.89142 2.26245 2.12839 1.90138 2.06821 2.11364 2.32404 2.05811 2.11366 2.11137 2.12869 2.17170 1.98257 1.98189 2.16097 2.14023 2.02233 1.97876 1.91756 1.85336 1.93617 1.93117 1.90462 1.92077 2.13383 2.19312 1.95569 1.94190 1.96704 1.82563 1.88897 1.91384 1.92597 1.96236 1.95030 1.82833 1.88599 1.92326 1.91326 1.87042 1.87267 0.09056 3.04736 -2.98659 -0.02978 -0.10440 -2.61557 2.96905 0.45789 0.04269 -3.13729 -3.01809 0.08511 -0.04281 -3.13794 -2.99181 0.19625 -0.02407 -3.11943 3.06631 -0.02904 0.08204 2.57382 -3.10152 -0.60973 0.88548 -1.54697 -0.55390 3.13795 0.02036 -0.01408 -3.13167 -0.04953 3.07787 3.11428 -0.04151 -3.08571 0.06988 1.08636 -2.07068 1.05455 -3.13960 -1.05289 2.95653 -0.15141 3.08706 -0.08956 -0.38114 -2.50554 1.70745 1.74435 -0.38005 -2.45025 -2.44615 1.71264 -0.35756 0.30574 -1.77826 2.42573 0.27018 2.38475 -1.82492 -0.00001 -0.00008 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00004 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00003 0.00002 0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00048 0.00016 0.00023 0.00023 -0.00001 0.00001 -0.00004 -0.00003 -0.00052 0.02960 -0.00006 0.00005 -0.00006 0.00022 -0.00035 0.00066 -0.00007 -0.00017 -0.00002 0.00004 0.00004 -0.00023 -0.00029 -0.00010 -0.00009 -0.00002 0.00015 0.00001 -0.00001 0.00023 0.00020 -0.00040 0.00014 -0.00048 -0.00147 -0.00098 0.00010 -0.00015 -0.00003 -0.00015 0.00022 -0.00010 -0.00007 0.00109 -0.00043 -0.02242 -0.00027 0.00053 -0.00026 -0.00031 0.00114 -0.00083 0.00019 -0.00024 0.00004 -0.00005 -0.00566 0.00033 -0.00002 -0.00005 -0.00005 -0.00008 -0.00013 -0.00056 0.00025 0.00030 0.00011 -0.00008 -0.00024 0.00020 0.00012 -0.00012 0.00026 0.00006 -0.00012 -0.00021 -0.00000 0.00002 -0.00011 -0.00044 0.00400 -0.01203 0.00486 -0.01117 -0.00323 -0.00383 -0.00417 -0.00477 -0.00089 -0.00154 0.00020 -0.00045 -0.00330 -0.00181 0.01347 0.01495 0.00121 0.00188 -0.00043 0.00024 0.00129 0.00256 0.00070 0.00197 0.01806 0.01716 -0.00876 0.00023 0.00022 0.00058 0.00056 -0.00157 -0.00200 -0.00159 -0.00201 -0.00517 -0.00475 0.01190 0.01144 0.00080 0.00090 0.00070 0.00069 0.00127 -0.00176 -0.00238 -0.00168 -0.00163 -0.00162 -0.00140 -0.00135 -0.00134 -0.00174 -0.00170 -0.00168 0.00028 0.00021 -0.00003 0.00241 0.00265 0.00240 -0.00006 -0.00048 0.00016 0.00024 0.00023 -0.00001 0.00001 -0.00005 -0.00003 -0.00052 0.02960 -0.00006 0.00005 -0.00006 0.00022 -0.00035 0.00066 -0.00007 -0.00017 -0.00002 0.00004 0.00004 -0.00023 -0.00029 -0.00010 -0.00009 -0.00002 0.00015 0.00001 -0.00001 0.00023 0.00021 -0.00040 0.00013 -0.00051 -0.00152 -0.00103 0.00011 -0.00016 -0.00003 -0.00015 0.00022 -0.00010 -0.00007 0.00109 -0.00043 -0.02242 -0.00027 0.00053 -0.00026 -0.00031 0.00114 -0.00083 0.00019 -0.00024 0.00004 -0.00005 -0.00566 0.00033 -0.00002 -0.00005 -0.00005 -0.00008 -0.00013 -0.00056 0.00025 0.00030 0.00011 -0.00008 -0.00024 0.00020 0.00012 -0.00012 0.00026 0.00006 -0.00012 -0.00021 -0.00000 0.00002 -0.00011 -0.00044 0.00400 -0.01203 0.00486 -0.01116 -0.00323 -0.00383 -0.00417 -0.00477 -0.00089 -0.00154 0.00020 -0.00045 -0.00330 -0.00181 0.01347 0.01495 0.00121 0.00188 -0.00043 0.00024 0.00129 0.00256 0.00070 0.00197 0.01806 0.01716 -0.00876 0.00023 0.00022 0.00058 0.00056 -0.00157 -0.00200 -0.00159 -0.00201 -0.00517 -0.00475 0.01190 0.01144 0.00080 0.00090 0.00070 0.00069 0.00127 -0.00176 -0.00238 -0.00168 -0.00163 -0.00162 -0.00140 -0.00135 -0.00134 -0.00174 -0.00170 -0.00168 0.00028 0.00021 -0.00003 0.00241 0.00265 0.00240 2.62875 2.63325 2.83603 2.61203 1.90701 2.55933 2.05232 2.62368 2.05206 1.92544 3.96615 2.06368 2.06350 2.52568 2.06529 2.79944 2.52451 2.29101 2.67894 2.07728 2.07160 2.07788 2.62888 2.62802 2.90941 2.08672 2.08036 2.66892 2.08065 2.08698 2.66964 1.83138 2.18835 2.26127 1.91774 2.14289 2.20272 1.87663 2.13638 2.26897 1.89127 2.26267 2.12829 1.90131 2.06930 2.11321 2.30163 2.05784 2.11419 2.11112 2.12838 2.17285 1.98174 1.98208 2.16073 2.14027 2.02228 1.97309 1.91789 1.85335 1.93612 1.93112 1.90454 1.92064 2.13326 2.19337 1.95599 1.94201 1.96695 1.82539 1.88917 1.91397 1.92585 1.96262 1.95036 1.82821 1.88578 1.92326 1.91328 1.87031 1.87223 0.09455 3.03533 -2.98173 -0.04094 -0.10763 -2.61940 2.96488 0.45312 0.04180 -3.13883 -3.01789 0.08465 -0.04611 -3.13975 -2.97834 0.21120 -0.02285 -3.11754 3.06589 -0.02880 0.08333 2.57638 -3.10082 -0.60777 0.90354 -1.52981 -0.56265 3.13819 0.02058 -0.01350 -3.13111 -0.05110 3.07587 3.11269 -0.04352 -3.09088 0.06513 1.09826 -2.05924 1.05535 -3.13871 -1.05218 2.95722 -0.15014 3.08530 -0.09194 -0.38282 -2.50717 1.70583 1.74295 -0.38140 -2.45159 -2.44789 1.71094 -0.35924 0.30602 -1.77805 2.42570 0.27259 2.38740 -1.82252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000014 0.080383 0.024823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.285075e-06 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 310 A 294 A 294 498 310 60 59 1171.9454894045 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0233315269 0.000000 1.391103 0.000000 2.270396 1.382099 0.000000 2.264142 2.207081 1.354346 0.000000 1.393709 2.208130 2.224236 1.388419 0.000000 2.115835 1.009026 2.139669 3.178643 3.175376 0.000000 3.300486 2.167687 1.086033 2.214677 3.288597 2.568782 0.000000 3.293699 3.272134 2.211231 1.085918 2.168531 4.219290 2.745218 0.000000 2.082471 3.114617 3.128687 2.104370 1.019178 4.031076 4.167246 2.547512 0.000000 3.900083 4.132934 4.800476 5.023128 4.575828 4.081130 5.409203 5.790888 4.566805 0.000000 4.508251 4.926145 5.730090 5.887315 5.249661 4.830917 6.401140 6.671820 5.134052 1.092087 0.000000 4.313419 4.190497 4.802687 5.278740 5.068190 3.946738 5.211099 6.058946 5.231367 1.091930 1.871291 0.000000 3.108743 3.539678 3.994667 3.935139 3.465570 3.813451 4.733507 4.616737 3.343362 1.336567 2.118289 2.116804 0.000000 2.903560 3.042466 3.172222 3.147576 3.038074 3.436018 3.821751 3.763035 3.080797 2.127692 3.100704 2.477083 1.092788 0.000000 3.273858 4.179676 4.613389 4.145312 3.319593 4.659861 5.524836 4.700908 2.795223 2.494133 2.753481 3.484927 1.481580 2.164548 0.000000 4.106871 5.108734 5.758005 5.357209 4.369969 5.446679 6.687558 5.964328 3.820359 2.774245 2.478261 3.865993 2.358023 3.311876 1.335564 0.000000 3.334622 4.330784 4.491879 3.691889 2.877947 5.024293 5.440656 4.029075 2.083131 3.595274 3.959488 4.493020 2.379959 2.593995 1.212385 2.235985 0.000000 4.835741 6.029890 6.633773 6.016173 4.885148 6.476551 7.635682 6.509157 4.142599 4.191525 3.824096 5.283065 3.662613 4.491433 2.333686 1.417725 2.621457 0.000000 4.380768 5.691744 6.318815 5.629741 4.375613 6.207834 7.372706 6.133653 3.630169 4.663110 4.414111 5.726381 3.989964 4.688398 2.631103 2.068241 2.636524 1.099261 0.000000 5.635762 6.809600 7.534594 7.009242 5.846548 7.146537 8.527163 7.557709 5.163293 4.621342 4.007274 5.693255 4.376012 5.316868 3.225043 2.019483 3.689825 1.096224 1.805528 0.000000 5.423445 6.586389 6.994961 6.233806 5.218871 7.125746 7.971479 6.558003 4.352717 4.712745 4.451474 5.785503 4.041119 4.744683 2.646695 2.081558 2.599560 1.099546 1.791494 1.799244 0.000000 1.500674 2.570249 3.712804 3.727912 2.618814 2.833298 4.683676 4.709926 2.884913 3.676142 3.929711 4.260663 3.204150 3.496574 3.143882 3.479815 3.527237 4.129514 3.648171 4.714044 4.955285 0.000000 3.688454 4.414310 5.713136 5.924190 4.858006 4.221133 6.553463 6.923660 4.988726 3.976119 3.667805 4.523630 4.198120 4.889573 4.198591 3.813344 4.985553 4.421192 4.167732 4.478368 5.480358 2.256087 0.000000 3.715162 4.814305 5.963591 5.833971 4.557229 4.927853 6.941124 6.716597 4.450139 4.612126 4.295324 5.392874 4.460384 5.156896 3.940433 3.455297 4.458631 3.581333 3.045934 3.672905 4.631373 2.257895 1.539647 0.000000 4.183740 4.838506 6.076506 6.301014 5.302913 4.602974 6.879130 7.274219 5.342952 3.346301 2.815926 3.913246 3.841049 4.686166 3.946395 3.379255 4.926252 4.155693 4.184327 4.088655 5.197142 2.869331 1.104292 2.196160 0.000000 4.506810 5.088254 6.443318 6.766395 5.738299 4.753769 7.215026 7.794163 5.951106 4.890154 4.535136 5.305768 5.232219 5.888166 5.298445 4.867448 6.075572 5.400193 5.111491 5.336023 6.481197 3.125398 1.100886 2.211522 1.786627 0.000000 4.503868 5.654607 6.732474 6.496429 5.197701 5.801021 7.729349 7.308658 4.902377 4.717797 4.199459 5.608486 4.624973 5.465943 3.903427 3.083862 4.470619 2.952855 2.571807 2.783816 4.028757 3.113478 2.208315 1.101027 2.391954 2.847980 0.000000 4.270825 5.348258 6.504857 6.366940 5.072786 5.456129 7.473545 7.234686 5.020771 5.676836 5.379696 6.408982 5.490613 6.107493 4.939072 4.492546 5.314850 4.427139 3.730774 4.464770 5.437275 2.892539 2.202277 1.104387 3.054306 2.404807 1.784891 0.000000 2.533062 3.049928 4.389399 4.755951 3.853565 2.821976 5.186067 5.805678 4.220176 3.619822 3.716184 4.001054 3.654147 4.071457 3.939159 4.020791 4.614796 4.833940 4.521218 5.179973 5.778068 1.391263 1.412249 2.336922 2.064712 2.070678 3.225242 2.937413 0.000000 2.572903 3.852731 4.832068 4.525839 3.200801 4.216400 5.869684 5.354451 3.047437 4.238056 4.220266 5.051197 3.705285 4.211272 3.076204 3.032783 3.338556 3.224992 2.533732 3.732030 4.114282 1.390843 2.339612 1.412588 2.932158 3.230690 2.069173 2.064659 2.307188 0.000000 C9H14BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.91830000000004 AuxInfo=1/0/N:3,4,23,24,1,22,2,5,29,30;10,18,13,15,17,16/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3,4.3,5.1/rA:30nC3NC3C3NHHHHC3HHC3HC3OO1CHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s1;;s23;s23;s23;s24;s24;s22s23;s22s24;/rC:-1.4591,.6487,-.4238;-2.5185,.9347,.4312;-3.5468,.0349,.2236;-3.1743,-.7833,-.7893;-1.925,-.3796,-1.241;-2.445,1.5915,1.1936;-4.4769,.0745,.783;-3.7164,-1.6016,-1.2538;-1.2532,-1.0544,-1.6043;.5453,-.8113,2.5864;1.6154,-.5973,2.629;-.0579,-.5794,3.4665;-.0118,-1.3301,1.4878;-1.0802,-1.5529,1.431;.7341,-1.6845,.2577;2.0335,-1.3814,.3156;.2286,-2.2131,-.7091;2.7809,-1.6349,-.8622;2.3758,-1.0442,-1.6961;3.8117,-1.3348,-.6407;2.7474,-2.7017,-1.1267;-.0998,1.282,-.3659;1.6423,2.4061,.5238;2.0232,1.8653,-.8666;2.1493,1.8412,1.3258;1.8864,3.4725,.6464;2.9748,1.3115,-.8558;2.1073,2.676,-1.6119;.2468,2.2083,.6126;.9614,1.0036,-1.2207; 0.6832518 0.4849830 0.3891042 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= 309 309 309 309 309 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -785.851992302534 -785.851992303 1 0.7566 7.784451603446e+02 -4.178437945046e+03 1.442218634521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572664002 LenY= 1572567461 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7566 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9053 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.00D-14 1.08D-09 XBig12= 1.39D+02 4.85D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.00D-14 1.08D-09 XBig12= 1.59D+01 7.70D-01. 90 vectors produced by pass 2 Test12= 3.00D-14 1.08D-09 XBig12= 5.06D-01 8.59D-02. 90 vectors produced by pass 3 Test12= 3.00D-14 1.08D-09 XBig12= 8.15D-03 1.51D-02. 90 vectors produced by pass 4 Test12= 3.00D-14 1.08D-09 XBig12= 8.47D-05 1.09D-03. 90 vectors produced by pass 5 Test12= 3.00D-14 1.08D-09 XBig12= 8.53D-07 9.27D-05. 90 vectors produced by pass 6 Test12= 3.00D-14 1.08D-09 XBig12= 8.97D-09 7.00D-06. 59 vectors produced by pass 7 Test12= 3.00D-14 1.08D-09 XBig12= 8.14D-11 7.26D-07. 8 vectors produced by pass 8 Test12= 3.00D-14 1.08D-09 XBig12= 7.09D-13 5.41D-08. 3 vectors produced by pass 9 Test12= 3.00D-14 1.08D-09 XBig12= 6.47D-15 5.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 700 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.342 1.694 126.975 12.069 1.800 131.859 157.576 8.167 130.951 8.066 18.453 150.235 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 C N C C N H H H H C H H C H C O O C H H H B C C H H H H O O 13 14 13 13 14 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 11 13 13 1 1 1 1 17 17 0.03110 0.07417 -0.00909 -0.00193 0.09272 -0.00296 -0.00021 -0.00048 0.00335 0.01677 -0.00133 -0.00136 -0.00514 0.00072 0.00629 0.00109 0.00307 -0.00001 0.00012 -0.00001 0.00007 0.00380 -0.00153 -0.00179 0.00069 0.00034 0.00025 0.00064 0.01326 0.01348 34.96587 23.96528 -10.21781 -2.16601 29.95746 -13.24253 -0.92978 -2.13796 14.99198 18.85671 -5.94896 -6.09497 -5.78170 3.19665 7.07188 -0.65937 -1.85843 -0.01158 0.52823 -0.02339 0.30447 5.45572 -1.71667 -2.01508 3.06961 1.50111 1.10893 2.84179 -8.03551 -8.17252 12.47669 8.55141 -3.64597 -0.77288 10.68957 -4.72526 -0.33177 -0.76288 5.34951 6.72854 -2.12274 -2.17484 -2.06306 1.14065 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-9.546 -9.267 18.812 -3.406 -3.307 6.713 -3.184 -3.091 6.275 5 N 14 0.9211 0.3106 -0.2349 -0.3894 0.7353 -0.5547 4.0E-4 0.6024 0.7982 -0.0232 -0.008 0.0312 -12.38 -4.251 16.631 -4.417 -1.517 5.934 -4.129 -1.418 5.547 6 H 1 0.4339 -0.323 0.8411 -0.0192 0.93 0.3671 0.9008 0.1754 -0.3973 -0.0039 -0.0023 0.0062 -2.1 -1.227 3.327 -0.749 -0.438 1.187 -0.701 -0.409 1.11 7 H 1 0.7871 -0.4982 -0.3636 0.1616 -0.4023 0.9011 0.5953 0.768 0.2362 -0.0045 -0.0035 0.008 -2.41 -1.879 4.289 -0.86 -0.67 1.53 -0.804 -0.627 1.431 8 H 1 0.7813 0.6216 0.0561 0.271 -0.419 0.8666 -0.5622 0.6619 0.4958 -0.0209 -0.0107 0.0316 -11.149 -5.687 16.836 -3.978 -2.029 6.008 -3.719 -1.897 5.616 9 H 1 0.1919 0.3993 0.8965 0.9678 0.0745 -0.2403 -0.1627 0.9138 -0.3721 -0.0516 -0.0508 0.1024 -6.918 -6.818 13.736 -2.469 -2.433 4.901 -2.308 -2.274 4.582 10 C 13 -0.144 0.4936 0.8577 0.1151 0.8692 -0.481 0.9829 -0.0294 0.182 -0.0072 0.0 0.0072 -3.861 0.025 3.836 -1.378 0.009 1.369 -1.288 0.008 1.28 11 H 1 0.7742 0.5082 0.3773 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0.312 -0.074 -0.038 0.111 -0.069 -0.035 0.104 18 C 13 0.5494 0.4686 0.6918 0.1742 0.7455 -0.6433 0.8172 -0.474 -0.3279 -0.0017 -0.0016 0.0033 -0.912 -0.846 1.758 -0.326 -0.302 0.627 -0.304 -0.282 0.586 19 H 1 0.3737 0.8042 0.4622 -0.0969 -0.4617 0.8817 0.9225 -0.3743 -0.0947 -9.0E-4 -8.0E-4 0.0017 -0.484 -0.428 0.912 -0.173 -0.153 0.325 -0.161 -0.143 0.304 20 H 1 0.5674 0.7575 -0.3229 0.3562 0.1277 0.9256 0.7424 -0.6402 -0.1974 -9.0E-4 -8.0E-4 0.0018 -0.498 -0.445 0.943 -0.178 -0.159 0.337 -0.166 -0.148 0.315 21 H 1 -0.2781 0.5231 0.8056 0.9143 0.4013 0.055 -0.2945 0.7518 -0.5899 -0.0727 -0.0452 0.1179 -12.448 -7.746 20.194 -4.442 -2.764 7.206 -4.152 -2.584 6.736 22 B 11 0.0309 -0.5463 0.837 -0.448 0.741 0.5002 0.8935 0.3904 0.2218 -0.0035 -0.0024 0.0059 -0.472 -0.322 0.794 -0.169 -0.115 0.283 -0.158 -0.107 0.265 23 C 13 -0.3391 0.7396 -0.5814 -0.1469 0.5688 0.8092 0.9292 0.3598 -0.0842 -0.0035 -0.0023 0.0059 -0.476 -0.315 0.791 -0.17 -0.112 0.282 -0.159 -0.105 0.264 24 C 13 -0.4621 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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) 0 2-A -785.8519923 0.756571 0. 0.750033 2.684E-9 2.59E-5 0.2414952 0.2584644 -785.5935279 -785.5925837 -785.6579384 5.6250404,-0.5584356,-5.0666048,5.4322384,4.7558399,0.0712718 C01 [X(C9H14B1N2O4)] 0.0364031 -0.5331669 0.5587687 0.5211718 -0.1232262 -0.2661615 0.6192825 0.003541 -0.8507698 0.4354425 -0.0983087 -0.3720075 -0.9934244 -0.3198753 0.2298741 0.4823287 -0.4718531 0.0824853 -0.3264381 -0.1797336 0.0282037 -0.0255909 0.1380345 0.0146216 -0.3190368 0.3825715 -0.0048998 -0.0008327 -0.0099008 -0.1565832 0.0762309 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-0.0227343 0.0505098 0.0479118 -0.1115641 0.0263807 0.0339489 -0.0108277 0.0029106 -0.1925398 -0.0388902 -0.003296 -0.0807473 0.0437815 -0.1577468 -0.0591081 -0.0224475 0.0037559 0.0198882 -0.0108219 0.0621333 0.0188695 0.0294735 0.0296159 0.0183224 0.0253635 -0.0528538 -0.0933971 -0.1112041 -0.0339833 -0.1052649 -0.1569127 -0.6750245 -0.2533427 -0.173685 -0.2445169 -1.5261893 -0.2006173 -0.0683337 0.2648099 -0.3304558 -1.0354769 -0.6423777 -0.5853427 -0.2807898 -1.0094202 -0.1975914 -0.3551601 -0.1681266 -0.5262597 159.7314219|22.2244558|143.7743962|-9.1614258|-8.4325704|130.6704133 0.000033884 0.000090505 0.000011445 -0.000005792 -0.000013358 -0.000020280 -0.000005960 0.000042266 -0.000006731 0.000039663 0.000003689 0.000000401 -0.000040996 -0.000126162 0.000062180 0.000000149 -0.000009456 0.000004841 0.000001199 -0.000014487 0.000007369 -0.000011222 -0.000006412 0.000000993 0.000007299 0.000028618 -0.000062759 0.000005138 -0.000014803 0.000003983 0.000001956 0.000000985 0.000005142 -0.000001622 0.000009164 0.000002815 -0.000045014 0.000018170 -0.000035332 0.000006149 -0.000001293 -0.000001982 0.000027828 -0.000024491 0.000061886 -0.000028771 0.000005100 -0.000044619 0.000008891 0.000023621 0.000003622 0.000030466 0.000000131 0.000046727 0.000000371 -0.000002573 -0.000008492 -0.000003727 -0.000000173 -0.000004023 0.000001923 0.000002028 -0.000008359 0.000002415 0.000015992 -0.000031759 -0.000013024 0.000007404 0.000026369 0.000016907 -0.000008119 -0.000019515 -0.000000519 -0.000006987 -0.000001095 0.000002640 0.000000442 -0.000007189 -0.000002380 0.000004336 0.000008906 -0.000006820 -0.000003364 0.000001894 -0.000008865 -0.000019443 0.000010188 -0.000012164 -0.000001327 -0.000006626 210.91830000000004 AuxInfo=1/0/N:3,4,23,24,1,22,2,5,29,30;10,18,13,15,17,16/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3,4.3,5.1/rA:30nC3NC3C3NHHHHC3HHC3HC3OO1CHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s1;;s23;s23;s23;s24;s24;s22s23;s22s24;/rC:1.1638,.2202,-.1368;2.3938,.2058,.5129;2.8824,1.4939,.6239;2.004,2.3179,.0045;.9779,1.5461,-.5239;2.7592,-.6131,.9755;3.8346,1.7166,1.0964;2.0451,3.3938,-.1371;.0264,1.9059,-.5852;-.6153,-.4632,3.2659;-1.4628,-1.1519,3.2606;.1936,-.6534,3.9743;-.5628,.5736,2.4241;.2767,1.2732,2.4195;-1.6201,.9096,1.442;-2.63,.0358,1.4251;-1.5909,1.8887,.7277;-3.6355,.2711,.4538;-3.1971,.2366,-.5537;-4.3759,-.5272,.5807;-4.1083,1.2518,.6075;.24,-.9543,-.2755;-.6477,-2.9766,.1851;-1.493,-2.2658,-.8876;-1.1718,-3.0009,1.1568;-.3899,-4.0101,-.093;-2.5654,-2.255,-.6385;-1.3766,-2.7379,-1.8793;.5211,-2.1916,.2953;-.9883,-.9471,-.9279; Gaussian 16 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C9H14BN2O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.91830000000004 AuxInfo=1/0/N:3,4,23,24,1,22,2,5,29,30;10,18,13,15,17,16/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3,4.3,5.1/rA:30nC3NC3C3NHHHHC3HHC3HC3OO1CHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s1;;s23;s23;s23;s24;s24;s22s23;s22s24;/rC:1.1638,.2202,-.1368;2.3938,.2058,.5129;2.8824,1.4939,.6239;2.004,2.3179,.0045;.9779,1.5461,-.5239;2.7592,-.6131,.9755;3.8346,1.7166,1.0964;2.0451,3.3938,-.1371;.0264,1.9059,-.5852;-.6153,-.4632,3.2659;-1.4628,-1.1519,3.2606;.1936,-.6534,3.9743;-.5628,.5736,2.4241;.2767,1.2732,2.4195;-1.6201,.9096,1.442;-2.63,.0358,1.4251;-1.5909,1.8887,.7277;-3.6355,.2711,.4538;-3.1971,.2366,-.5537;-4.3759,-.5272,.5807;-4.1083,1.2518,.6075;.24,-.9543,-.2755;-.6477,-2.9766,.1851;-1.493,-2.2658,-.8876;-1.1718,-3.0009,1.1568;-.3899,-4.0101,-.093;-2.5654,-2.255,-.6385;-1.3766,-2.7379,-1.8793;.5211,-2.1916,.2953;-.9883,-.9471,-.9279; chk=83_COOMe_a.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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 11 12 12 1 1 1 1 16 16 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 3 0 0 1 1 1 1 0 0 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "83_COOMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 786 A 692 A 692 1054 786 60 59 1171.9454894045 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0233315269 0.000000 1.391103 0.000000 2.270396 1.382099 0.000000 2.264142 2.207081 1.354346 0.000000 1.393709 2.208130 2.224236 1.388419 0.000000 2.115835 1.009026 2.139669 3.178643 3.175376 0.000000 3.300486 2.167687 1.086033 2.214677 3.288597 2.568782 0.000000 3.293699 3.272134 2.211231 1.085918 2.168531 4.219290 2.745218 0.000000 2.082471 3.114617 3.128687 2.104370 1.019178 4.031076 4.167246 2.547512 0.000000 3.900083 4.132934 4.800476 5.023128 4.575828 4.081130 5.409203 5.790888 4.566805 0.000000 4.508251 4.926145 5.730090 5.887315 5.249661 4.830917 6.401140 6.671820 5.134052 1.092087 0.000000 4.313419 4.190497 4.802687 5.278740 5.068190 3.946738 5.211099 6.058946 5.231367 1.091930 1.871291 0.000000 3.108743 3.539678 3.994667 3.935139 3.465570 3.813451 4.733507 4.616737 3.343362 1.336567 2.118289 2.116804 0.000000 2.903560 3.042466 3.172222 3.147576 3.038074 3.436018 3.821751 3.763035 3.080797 2.127692 3.100704 2.477083 1.092788 0.000000 3.273858 4.179676 4.613389 4.145312 3.319593 4.659861 5.524836 4.700908 2.795223 2.494133 2.753481 3.484927 1.481580 2.164548 0.000000 4.106871 5.108734 5.758005 5.357209 4.369969 5.446679 6.687558 5.964328 3.820359 2.774245 2.478261 3.865993 2.358023 3.311876 1.335564 0.000000 3.334622 4.330784 4.491879 3.691889 2.877947 5.024293 5.440656 4.029075 2.083131 3.595274 3.959488 4.493020 2.379959 2.593995 1.212385 2.235985 0.000000 4.835741 6.029890 6.633773 6.016173 4.885148 6.476551 7.635682 6.509157 4.142599 4.191525 3.824096 5.283065 3.662613 4.491433 2.333686 1.417725 2.621457 0.000000 4.380768 5.691744 6.318815 5.629741 4.375613 6.207834 7.372706 6.133653 3.630169 4.663110 4.414111 5.726381 3.989964 4.688398 2.631103 2.068241 2.636524 1.099261 0.000000 5.635762 6.809600 7.534594 7.009242 5.846548 7.146537 8.527163 7.557709 5.163293 4.621342 4.007274 5.693255 4.376012 5.316868 3.225043 2.019483 3.689825 1.096224 1.805528 0.000000 5.423445 6.586389 6.994961 6.233806 5.218871 7.125746 7.971479 6.558003 4.352717 4.712745 4.451474 5.785503 4.041119 4.744683 2.646695 2.081558 2.599560 1.099546 1.791494 1.799244 0.000000 1.500674 2.570249 3.712804 3.727912 2.618814 2.833298 4.683676 4.709926 2.884913 3.676142 3.929711 4.260663 3.204150 3.496574 3.143882 3.479815 3.527237 4.129514 3.648171 4.714044 4.955285 0.000000 3.688454 4.414310 5.713136 5.924190 4.858006 4.221133 6.553463 6.923660 4.988726 3.976119 3.667805 4.523630 4.198120 4.889573 4.198591 3.813344 4.985553 4.421192 4.167732 4.478368 5.480358 2.256087 0.000000 3.715162 4.814305 5.963591 5.833971 4.557229 4.927853 6.941124 6.716597 4.450139 4.612126 4.295324 5.392874 4.460384 5.156896 3.940433 3.455297 4.458631 3.581333 3.045934 3.672905 4.631373 2.257895 1.539647 0.000000 4.183740 4.838506 6.076506 6.301014 5.302913 4.602974 6.879130 7.274219 5.342952 3.346301 2.815926 3.913246 3.841049 4.686166 3.946395 3.379255 4.926252 4.155693 4.184327 4.088655 5.197142 2.869331 1.104292 2.196160 0.000000 4.506810 5.088254 6.443318 6.766395 5.738299 4.753769 7.215026 7.794163 5.951106 4.890154 4.535136 5.305768 5.232219 5.888166 5.298445 4.867448 6.075572 5.400193 5.111491 5.336023 6.481197 3.125398 1.100886 2.211522 1.786627 0.000000 4.503868 5.654607 6.732474 6.496429 5.197701 5.801021 7.729349 7.308658 4.902377 4.717797 4.199459 5.608486 4.624973 5.465943 3.903427 3.083862 4.470619 2.952855 2.571807 2.783816 4.028757 3.113478 2.208315 1.101027 2.391954 2.847980 0.000000 4.270825 5.348258 6.504857 6.366940 5.072786 5.456129 7.473545 7.234686 5.020771 5.676836 5.379696 6.408982 5.490613 6.107493 4.939072 4.492546 5.314850 4.427139 3.730774 4.464770 5.437275 2.892539 2.202277 1.104387 3.054306 2.404807 1.784891 0.000000 2.533062 3.049928 4.389399 4.755951 3.853565 2.821976 5.186067 5.805678 4.220176 3.619822 3.716184 4.001054 3.654147 4.071457 3.939159 4.020791 4.614796 4.833940 4.521218 5.179973 5.778068 1.391263 1.412249 2.336922 2.064712 2.070678 3.225242 2.937413 0.000000 2.572903 3.852731 4.832068 4.525839 3.200801 4.216400 5.869684 5.354451 3.047437 4.238056 4.220266 5.051197 3.705285 4.211272 3.076204 3.032783 3.338556 3.224992 2.533732 3.732030 4.114282 1.390843 2.339612 1.412588 2.932158 3.230690 2.069173 2.064659 2.307188 0.000000 C9H14BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.91830000000004 AuxInfo=1/0/N:3,4,23,24,1,22,2,5,29,30;10,18,13,15,17,16/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3,4.3,5.1/rA:30nC3NC3C3NHHHHC3HHC3HC3OO1CHHHBCCHHHHOO/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s1;;s23;s23;s23;s24;s24;s22s23;s22s24;/rC:-1.4591,.6487,-.4238;-2.5185,.9347,.4312;-3.5468,.0349,.2236;-3.1743,-.7833,-.7893;-1.925,-.3796,-1.241;-2.445,1.5915,1.1936;-4.4769,.0745,.783;-3.7164,-1.6016,-1.2538;-1.2532,-1.0544,-1.6043;.5453,-.8113,2.5864;1.6154,-.5973,2.629;-.0579,-.5794,3.4665;-.0118,-1.3301,1.4878;-1.0802,-1.5529,1.431;.7341,-1.6845,.2577;2.0335,-1.3814,.3156;.2286,-2.2131,-.7091;2.7809,-1.6349,-.8622;2.3758,-1.0442,-1.6961;3.8117,-1.3348,-.6407;2.7474,-2.7017,-1.1267;-.0998,1.282,-.3659;1.6423,2.4061,.5238;2.0232,1.8653,-.8666;2.1493,1.8412,1.3258;1.8864,3.4725,.6464;2.9748,1.3115,-.8558;2.1073,2.676,-1.6119;.2468,2.2083,.6126;.9614,1.0036,-1.2207; 0.6832518 0.4849830 0.3891042 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= 778 778 778 778 778 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -786.319874373125 -786.520521029514 -0.200646656389 -786.728329402007 -0.207808372493 -786.728639770647 -0.000310368640 -786.728686747721 -0.000046977074 -786.728702061263 -0.000015313542 -786.728703069737 -0.000001008474 -786.728703402946 -0.000000333209 -786.728703484151 -0.000000081205 -786.728703517947 -0.000000033796 -786.728703529312 -0.000000011364 -786.728703533187 -0.000000003876 -786.728703535061 -0.000000001873 -786.728703535924 -0.000000000863 -786.728703536275 -0.000000000351 -786.728703536372 -0.000000000097 -786.728703536392 -0.000000000020 -786.728703536 17 0.7566 7.829262745332e+02 -4.184352082091e+03 1.442774946143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571611522 LenY= 1570992940 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7566 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 C N C C N H H H H C H H C H C O O C H H H B C C H H H H O O 13 14 13 13 14 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 11 13 13 1 1 1 1 17 17 -0.00294 0.03605 -0.00693 -0.00363 0.05166 -0.00290 -0.00023 -0.00051 0.00418 0.00551 -0.00124 -0.00128 -0.00070 0.00070 0.00375 0.00054 0.00209 -0.00003 0.00010 -0.00001 0.00006 -0.00880 -0.00113 -0.00130 0.00066 0.00028 0.00021 0.00061 0.00587 0.00561 -3.30615 11.64724 -7.79569 -4.07909 16.69054 -12.96460 -1.04372 -2.28494 18.66687 6.18897 -5.53653 -5.71431 -0.79137 3.14162 4.21017 -0.32712 -1.26908 -0.03850 0.46754 -0.02911 0.27927 -12.62635 -1.26965 -1.46020 2.96556 1.27373 0.95869 2.71558 -3.55829 -3.40145 -1.17972 4.15603 -2.78169 -1.45552 5.95560 -4.62609 -0.37243 -0.81532 6.66080 2.20838 -1.97557 -2.03901 -0.28238 1.12101 1.50229 -0.11673 -0.45284 -0.01374 0.16683 -0.01039 0.09965 -4.50540 -0.45304 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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) GINC-BERON08 GRUFOR 2024-09-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-786.7287035 S2=0.756584 S2-1=0. 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