Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 892. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearla b\Ammonia-borane\ESM_NH3BH3_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ Ammonia borane opt ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 H 1.41804 -0.21665 0.00006 H 1.41756 1.35057 -0.90498 H 1.41758 1.35065 0.90492 N 1.02254 0.82803 0. B -0.55746 0.82803 0. H -1.14746 -0.09958 -0.42877 H -1.14746 1.75563 0.42877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.117 estimate D2E/DX2 ! ! R2 R(2,4) 1.1172 estimate D2E/DX2 ! ! R3 R(3,4) 1.1172 estimate D2E/DX2 ! ! R4 R(4,5) 1.58 estimate D2E/DX2 ! ! R5 R(5,6) 1.18 estimate D2E/DX2 ! ! R6 R(5,7) 1.18 estimate D2E/DX2 ! ! A1 A(1,4,2) 108.1971 estimate D2E/DX2 ! ! A2 A(1,4,3) 108.1957 estimate D2E/DX2 ! ! A3 A(1,4,5) 110.7359 estimate D2E/DX2 ! ! A4 A(2,4,3) 108.1987 estimate D2E/DX2 ! ! A5 A(2,4,5) 110.7071 estimate D2E/DX2 ! ! A6 A(3,4,5) 110.7081 estimate D2E/DX2 ! ! A7 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A8 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.0 estimate D2E/DX2 ! ! D1 D(1,4,5,6) -24.8114 estimate D2E/DX2 ! ! D2 D(1,4,5,7) 155.1886 estimate D2E/DX2 ! ! D3 D(2,4,5,6) 95.1944 estimate D2E/DX2 ! ! D4 D(2,4,5,7) -84.8056 estimate D2E/DX2 ! ! D5 D(3,4,5,6) -144.8161 estimate D2E/DX2 ! ! D6 D(3,4,5,7) 35.1839 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.418043 -0.216654 0.000060 2 1 0 1.417565 1.350567 -0.904978 3 1 0 1.417583 1.350649 0.904921 4 7 0 1.022543 0.828025 0.000000 5 5 0 -0.557457 0.828025 0.000000 6 1 0 -1.147457 -0.099581 -0.428773 7 1 0 -1.147457 1.755632 0.428773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809772 0.000000 3 H 1.809755 1.809899 0.000000 4 N 1.117038 1.117174 1.117173 0.000000 5 B 2.234716 2.234446 2.234458 1.580000 0.000000 6 H 2.603727 2.984801 3.234399 2.398583 1.180000 7 H 3.264276 2.919299 2.640106 2.398583 1.180000 6 7 6 H 0.000000 7 H 2.043820 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.045759 0.948254 -0.438444 2 1 0 1.045283 -0.094525 1.040707 3 1 0 1.045303 -0.854087 -0.602095 4 7 0 0.650261 0.000028 -0.000011 5 5 0 -0.929739 0.000024 -0.000013 6 1 0 -1.519741 1.021933 -0.000068 7 1 0 -1.519737 -1.021887 0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 93.4851620 20.2048772 18.6366884 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.0194127148 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 1.59D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5255190871 A.U. after 19 cycles NFock= 19 Conv=0.35D-09 -V/T= 2.0139 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.44485 -6.67049 -0.91994 -0.52591 -0.52505 Alpha occ. eigenvalues -- -0.49942 -0.35299 -0.27147 -0.08497 Alpha virt. eigenvalues -- -0.00420 0.06370 0.06881 0.20700 0.23764 Alpha virt. eigenvalues -- 0.26350 0.45076 0.47392 0.48822 0.51993 Alpha virt. eigenvalues -- 0.67670 0.70715 0.73479 0.76314 0.79581 Alpha virt. eigenvalues -- 0.81071 0.96587 0.98153 1.17789 1.23451 Alpha virt. eigenvalues -- 1.32718 1.42732 1.59949 1.63620 1.68590 Alpha virt. eigenvalues -- 1.78241 1.95347 2.01066 2.02612 2.20416 Alpha virt. eigenvalues -- 2.27735 2.28847 2.41218 2.47449 2.52378 Alpha virt. eigenvalues -- 2.54985 2.69050 2.70995 2.72163 2.94018 Alpha virt. eigenvalues -- 3.15604 3.24072 3.27849 3.36203 3.59556 Alpha virt. eigenvalues -- 4.02754 Beta occ. eigenvalues -- -14.44591 -6.66224 -0.91888 -0.52481 -0.51939 Beta occ. eigenvalues -- -0.48401 -0.34176 -0.26625 Beta virt. eigenvalues -- -0.00097 0.04018 0.06484 0.08235 0.23294 Beta virt. eigenvalues -- 0.24986 0.26840 0.45725 0.48183 0.53885 Beta virt. eigenvalues -- 0.54895 0.68869 0.71652 0.73708 0.76579 Beta virt. eigenvalues -- 0.80169 0.81234 0.96687 0.99687 1.20082 Beta virt. eigenvalues -- 1.27909 1.33670 1.42968 1.61918 1.67148 Beta virt. eigenvalues -- 1.72009 1.78460 1.95990 2.01740 2.02821 Beta virt. eigenvalues -- 2.20528 2.28395 2.29464 2.42391 2.48539 Beta virt. eigenvalues -- 2.52730 2.55417 2.69238 2.71241 2.72712 Beta virt. eigenvalues -- 2.94457 3.16014 3.24320 3.28385 3.36570 Beta virt. eigenvalues -- 3.61871 4.02932 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.442925 -0.033697 -0.010691 0.318793 -0.029120 -0.001666 2 H -0.033697 0.547137 -0.039732 0.294946 -0.066076 0.001213 3 H -0.010691 -0.039732 0.459628 0.316575 -0.036021 0.002269 4 N 0.318793 0.294946 0.316575 6.447669 0.249745 -0.026467 5 B -0.029120 -0.066076 -0.036021 0.249745 4.226567 0.428126 6 H -0.001666 0.001213 0.002269 -0.026467 0.428126 0.683684 7 H 0.002253 0.000822 -0.001135 -0.026536 0.427814 -0.017492 7 1 H 0.002253 2 H 0.000822 3 H -0.001135 4 N -0.026536 5 B 0.427814 6 H -0.017492 7 H 0.684542 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.027102 -0.017989 0.008979 0.001472 -0.011005 0.000036 2 H -0.017989 0.173181 -0.024990 -0.014971 -0.057973 -0.000330 3 H 0.008979 -0.024990 0.051357 0.000564 -0.019661 -0.000009 4 N 0.001472 -0.014971 0.000564 -0.051672 0.023843 -0.001711 5 B -0.011005 -0.057973 -0.019661 0.023843 1.139818 0.008394 6 H 0.000036 -0.000330 -0.000009 -0.001711 0.008394 -0.069452 7 H -0.000049 -0.000370 0.000112 -0.001636 0.008348 -0.002046 7 1 H -0.000049 2 H -0.000370 3 H 0.000112 4 N -0.001636 5 B 0.008348 6 H -0.002046 7 H -0.068350 Mulliken charges and spin densities: 1 2 1 H 0.311203 0.008546 2 H 0.295387 0.056558 3 H 0.309106 0.016352 4 N -0.574725 -0.044111 5 B -0.201035 1.091764 6 H -0.069667 -0.065117 7 H -0.070269 -0.063991 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 4 N 0.340971 0.037344 5 B -0.340971 0.962656 Electronic spatial extent (au): = 107.0802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6373 Y= 0.0112 Z= -0.0264 Tot= 5.6374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3303 YY= -14.2998 ZZ= -14.7191 XY= 0.0551 XZ= -0.2467 YZ= 0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2139 YY= 0.8166 ZZ= 0.3973 XY= 0.0551 XZ= -0.2467 YZ= 0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.6407 YYY= 0.4321 ZZZ= 1.3639 XYY= 7.7599 XXY= 0.0646 XXZ= -0.2496 XZZ= 7.8784 YZZ= -0.3905 YYZ= -1.4872 XYZ= 0.0053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.2306 YYYY= -33.6493 ZZZZ= -23.4839 XXXY= 0.1368 XXXZ= -0.5853 YYYX= 0.5133 YYYZ= -0.0201 ZZZX= 0.8622 ZZZY= 0.0361 XXYY= -22.1830 XXZZ= -21.4939 YYZZ= -9.6072 XXYZ= 0.0065 YYXZ= -1.5765 ZZXY= -0.3557 N-N= 3.501941271483D+01 E-N=-2.606150488721D+02 KE= 8.139552416246D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00562 25.13726 8.96960 8.38489 2 H(1) 0.03095 138.34321 49.36429 46.14633 3 H(1) 0.01017 45.45380 16.21905 15.16176 4 N(14) -0.02613 -8.44122 -3.01204 -2.81569 5 B(11) 0.06393 91.69275 32.71825 30.58541 6 H(1) -0.01414 -63.19057 -22.54797 -21.07811 7 H(1) -0.01389 -62.08571 -22.15372 -20.70956 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.011932 -0.007110 -0.004822 2 Atom 0.016369 -0.007639 -0.008730 3 Atom 0.012786 -0.007604 -0.005182 4 Atom 0.010328 0.004958 -0.015286 5 Atom -0.237365 -0.225807 0.463172 6 Atom -0.024492 0.012780 0.011711 7 Atom -0.024550 0.013079 0.011471 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.007807 -0.001412 -0.000014 2 Atom -0.000842 0.004664 0.000284 3 Atom -0.007172 -0.002095 -0.000211 4 Atom 0.002445 -0.009900 0.000269 5 Atom 0.000266 0.000996 0.000034 6 Atom -0.036045 -0.000217 0.001351 7 Atom 0.035903 -0.000224 -0.001350 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0099 -5.306 -1.893 -1.770 -0.3399 0.9360 -0.0911 1 H(1) Bbb -0.0049 -2.598 -0.927 -0.867 0.0330 0.1087 0.9935 Bcc 0.0148 7.904 2.820 2.637 0.9399 0.3347 -0.0678 Baa -0.0097 -5.154 -1.839 -1.719 -0.1790 -0.2097 0.9612 2 H(1) Bbb -0.0076 -4.040 -1.441 -1.348 -0.0069 0.9773 0.2119 Bcc 0.0172 9.194 3.281 3.067 0.9838 -0.0313 0.1764 Baa -0.0100 -5.347 -1.908 -1.784 0.3099 0.9345 0.1749 3 H(1) Bbb -0.0052 -2.784 -0.993 -0.929 0.0362 -0.1954 0.9801 Bcc 0.0152 8.131 2.901 2.712 0.9501 -0.2974 -0.0944 Baa -0.0187 -0.722 -0.258 -0.241 0.3257 -0.0444 0.9444 4 N(14) Bbb 0.0045 0.172 0.061 0.057 -0.2074 0.9712 0.1171 Bcc 0.0142 0.549 0.196 0.183 0.9224 0.2340 -0.3071 Baa -0.2374 -40.642 -14.502 -13.557 0.9997 -0.0230 -0.0014 5 B(11) Bbb -0.2258 -38.660 -13.795 -12.896 0.0230 0.9997 -0.0001 Bcc 0.4632 79.302 28.297 26.452 0.0014 0.0000 1.0000 Baa -0.0464 -24.777 -8.841 -8.265 0.8541 0.5201 -0.0089 6 H(1) Bbb 0.0116 6.214 2.217 2.073 0.0361 -0.0422 0.9985 Bcc 0.0348 18.563 6.624 6.192 -0.5189 0.8531 0.0548 Baa -0.0463 -24.690 -8.810 -8.236 0.8555 -0.5177 -0.0088 7 H(1) Bbb 0.0114 6.086 2.172 2.030 0.0356 0.0419 0.9985 Bcc 0.0349 18.604 6.638 6.206 0.5165 0.8545 -0.0543 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.017282010 0.057846018 -0.001552173 2 1 -0.006211102 -0.024893828 0.043927655 3 1 -0.015410851 -0.026708615 -0.050183913 4 7 0.035464387 -0.003067612 0.003964853 5 5 -0.009755270 -0.004151228 0.005401231 6 1 0.006500164 -0.009425652 -0.005370506 7 1 0.006694681 0.010400916 0.003812853 ------------------------------------------------------------------- Cartesian Forces: Max 0.057846018 RMS 0.023356783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060217804 RMS 0.022330119 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.06984 0.06988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25250 Eigenvalues --- 0.26185 0.26185 0.31852 0.31852 0.31866 RFO step: Lambda=-3.20450951D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.07084299 RMS(Int)= 0.00233161 Iteration 2 RMS(Cart)= 0.00260905 RMS(Int)= 0.00037588 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00037583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11090 -0.06022 0.00000 -0.16113 -0.16113 1.94976 R2 2.11115 -0.04942 0.00000 -0.13230 -0.13230 1.97885 R3 2.11115 -0.05859 0.00000 -0.15685 -0.15685 1.95430 R4 2.98577 -0.00344 0.00000 -0.01134 -0.01134 2.97442 R5 2.22988 0.00611 0.00000 0.01951 0.01951 2.24939 R6 2.22988 0.00621 0.00000 0.01984 0.01984 2.24972 A1 1.88840 -0.00898 0.00000 -0.04294 -0.04356 1.84484 A2 1.88837 -0.00418 0.00000 -0.02257 -0.02262 1.86575 A3 1.93271 0.00224 0.00000 0.01032 0.00993 1.94264 A4 1.88842 -0.01008 0.00000 -0.04805 -0.04900 1.83942 A5 1.93220 0.01546 0.00000 0.07670 0.07583 2.00803 A6 1.93222 0.00453 0.00000 0.02166 0.02107 1.95329 A7 2.09440 -0.00799 0.00000 -0.03904 -0.03920 2.05519 A8 2.09440 -0.00862 0.00000 -0.04214 -0.04231 2.05209 A9 2.09440 0.01661 0.00000 0.08119 0.08102 2.17542 D1 -0.43304 -0.00097 0.00000 -0.01968 -0.01989 -0.45293 D2 2.70855 0.00020 0.00000 0.01238 0.01216 2.72072 D3 1.66146 -0.00063 0.00000 -0.01649 -0.01661 1.64484 D4 -1.48014 0.00055 0.00000 0.01557 0.01544 -1.46470 D5 -2.52752 -0.00018 0.00000 -0.01234 -0.01200 -2.53951 D6 0.61408 0.00100 0.00000 0.01972 0.02006 0.63413 Item Value Threshold Converged? Maximum Force 0.060218 0.000015 NO RMS Force 0.022330 0.000010 NO Maximum Displacement 0.170733 0.000060 NO RMS Displacement 0.070598 0.000040 NO Predicted change in Energy=-1.742937D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.388497 -0.126306 -0.005282 2 1 0 1.437738 1.309340 -0.831346 3 1 0 1.398022 1.311416 0.823745 4 7 0 1.006615 0.832191 -0.004901 5 5 0 -0.567251 0.820731 0.011947 6 1 0 -1.119493 -0.132222 -0.439477 7 1 0 -1.120764 1.781515 0.445317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.657071 0.000000 3 H 1.659645 1.655568 0.000000 4 N 1.031770 1.047162 1.034172 0.000000 5 B 2.173045 2.229319 2.182220 1.573997 0.000000 6 H 2.545305 2.961603 3.165075 2.374717 1.190326 7 H 3.184213 2.898060 2.590074 2.372689 1.190501 6 7 6 H 0.000000 7 H 2.108376 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.016598 0.871916 -0.406854 2 1 0 1.085108 -0.084444 0.944651 3 1 0 1.029484 -0.780940 -0.556250 4 7 0 0.642301 0.000537 -0.000467 5 5 0 -0.931695 -0.001044 -0.001610 6 1 0 -1.487066 1.051649 0.014973 7 1 0 -1.481758 -1.056720 0.014799 --------------------------------------------------------------------- Rotational constants (GHZ): 100.9441360 20.7039882 18.9569470 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.9754197782 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 1.50D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000025 -0.003723 -0.001218 Ang= -0.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5444577550 A.U. after 16 cycles NFock= 16 Conv=0.52D-09 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004136388 0.008238975 0.000127533 2 1 -0.002603818 -0.004854203 0.008289239 3 1 -0.004394454 -0.004673843 -0.007860590 4 7 0.015428794 0.002563088 -0.002874032 5 5 -0.015506688 -0.002443545 0.004823016 6 1 0.005674407 -0.002482715 -0.002710135 7 1 0.005538147 0.003652244 0.000204969 ------------------------------------------------------------------- Cartesian Forces: Max 0.015506688 RMS 0.006544109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010127546 RMS 0.004708742 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.89D-02 DEPred=-1.74D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0782D-01 Trust test= 1.09D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.06375 0.06746 0.14810 Eigenvalues --- 0.16000 0.16000 0.16000 0.16470 0.25085 Eigenvalues --- 0.26185 0.26235 0.31474 0.31855 0.32740 RFO step: Lambda=-1.69137521D-03 EMin= 2.29999499D-03 Quartic linear search produced a step of 0.18372. Iteration 1 RMS(Cart)= 0.06462254 RMS(Int)= 0.01322950 Iteration 2 RMS(Cart)= 0.00994241 RMS(Int)= 0.00977599 Iteration 3 RMS(Cart)= 0.00012399 RMS(Int)= 0.00977518 Iteration 4 RMS(Cart)= 0.00000266 RMS(Int)= 0.00977518 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00977518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94976 -0.00918 -0.02960 0.00078 -0.02882 1.92094 R2 1.97885 -0.00983 -0.02431 -0.00780 -0.03211 1.94674 R3 1.95430 -0.01013 -0.02882 -0.00363 -0.03245 1.92185 R4 2.97442 0.00433 -0.00208 0.02276 0.02068 2.99510 R5 2.24939 0.00038 0.00358 -0.00276 0.00083 2.25022 R6 2.24972 0.00045 0.00365 -0.00254 0.00110 2.25082 A1 1.84484 -0.00035 -0.00800 0.01161 0.00354 1.84838 A2 1.86575 0.00060 -0.00416 0.00600 0.00169 1.86744 A3 1.94264 -0.00143 0.00182 -0.01459 -0.01289 1.92975 A4 1.83942 -0.00042 -0.00900 0.01349 0.00435 1.84377 A5 2.00803 0.00270 0.01393 0.00129 0.01511 2.02314 A6 1.95329 -0.00111 0.00387 -0.01486 -0.01115 1.94215 A7 2.05519 -0.00508 -0.00720 -0.02992 -0.06143 1.99376 A8 2.05209 -0.00482 -0.00777 -0.02715 -0.05924 1.99285 A9 2.17542 0.00983 0.01489 0.04551 0.03316 2.20858 D1 -0.45293 -0.00141 -0.00365 -0.20040 -0.20029 -0.65323 D2 2.72072 0.00046 0.00223 0.17717 0.17571 2.89643 D3 1.64484 -0.00101 -0.00305 -0.19535 -0.19470 1.45014 D4 -1.46470 0.00085 0.00284 0.18222 0.18131 -1.28339 D5 -2.53951 -0.00045 -0.00220 -0.18801 -0.18649 -2.72601 D6 0.63413 0.00142 0.00368 0.18956 0.18951 0.82364 Item Value Threshold Converged? Maximum Force 0.010128 0.000015 NO RMS Force 0.004709 0.000010 NO Maximum Displacement 0.196382 0.000060 NO RMS Displacement 0.068134 0.000040 NO Predicted change in Energy=-1.830478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.389086 -0.111261 -0.005698 2 1 0 1.377557 1.302042 -0.824803 3 1 0 1.407555 1.307468 0.806000 4 7 0 0.999380 0.827491 0.007686 5 5 0 -0.580917 0.772825 0.115868 6 1 0 -1.082511 -0.114915 -0.499144 7 1 0 -1.086786 1.813015 0.400095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.633551 0.000000 3 H 1.634621 1.631087 0.000000 4 N 1.016517 1.030171 1.017000 0.000000 5 B 2.162707 2.236191 2.171668 1.584938 0.000000 6 H 2.520376 2.857578 3.150714 2.340785 1.190764 7 H 3.161874 2.799009 2.577222 2.340369 1.191085 6 7 6 H 0.000000 7 H 2.127337 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.015860 0.857864 -0.391192 2 1 0 1.050002 -0.077687 0.947489 3 1 0 1.035016 -0.770832 -0.528916 4 7 0 0.641285 -0.000031 0.005060 5 5 0 -0.942079 -0.001058 -0.065572 6 1 0 -1.440891 1.061746 0.133307 7 1 0 -1.438587 -1.065588 0.131751 --------------------------------------------------------------------- Rotational constants (GHZ): 100.2681750 20.7864298 19.0515935 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.1472288028 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 1.44D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001334 0.001711 0.000051 Ang= 0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5475860845 A.U. after 16 cycles NFock= 16 Conv=0.33D-09 -V/T= 2.0093 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000034470 -0.002708132 0.000526649 2 1 0.001312250 0.001399054 -0.002806889 3 1 -0.000358939 0.001024304 0.002506004 4 7 0.004953740 0.001718074 -0.003554595 5 5 -0.009432441 -0.003681244 0.008231303 6 1 0.001809974 -0.000479720 -0.003376658 7 1 0.001749886 0.002727663 -0.001525812 ------------------------------------------------------------------- Cartesian Forces: Max 0.009432441 RMS 0.003550789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006132060 RMS 0.002451360 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.13D-03 DEPred=-1.83D-03 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 8.4853D-01 1.4222D+00 Trust test= 1.71D+00 RLast= 4.74D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00235 0.06299 0.06831 0.14702 Eigenvalues --- 0.16000 0.16000 0.16107 0.16607 0.24209 Eigenvalues --- 0.26185 0.26358 0.31850 0.32034 1.43571 RFO step: Lambda=-8.43525342D-04 EMin= 1.83154013D-03 Quartic linear search produced a step of 0.76642. Iteration 1 RMS(Cart)= 0.08146088 RMS(Int)= 0.04436348 Iteration 2 RMS(Cart)= 0.03123362 RMS(Int)= 0.03158885 Iteration 3 RMS(Cart)= 0.00411761 RMS(Int)= 0.03145769 Iteration 4 RMS(Cart)= 0.00067994 RMS(Int)= 0.03145485 Iteration 5 RMS(Cart)= 0.00010192 RMS(Int)= 0.03145478 Iteration 6 RMS(Cart)= 0.00001555 RMS(Int)= 0.03145478 Iteration 7 RMS(Cart)= 0.00000237 RMS(Int)= 0.03145478 Iteration 8 RMS(Cart)= 0.00000036 RMS(Int)= 0.03145478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92094 0.00248 -0.02209 -0.00371 -0.02580 1.89514 R2 1.94674 0.00339 -0.02461 -0.00082 -0.02543 1.92131 R3 1.92185 0.00231 -0.02487 -0.00561 -0.03048 1.89137 R4 2.99510 0.00613 0.01585 0.03703 0.05288 3.04798 R5 2.25022 0.00134 0.00064 0.00692 0.00756 2.25778 R6 2.25082 0.00127 0.00085 0.00672 0.00757 2.25839 A1 1.84838 0.00062 0.00271 0.00803 0.01089 1.85927 A2 1.86744 0.00089 0.00130 0.00232 0.00284 1.87029 A3 1.92975 -0.00130 -0.00988 -0.01507 -0.02524 1.90452 A4 1.84377 0.00084 0.00333 0.00918 0.01266 1.85643 A5 2.02314 0.00094 0.01158 0.01540 0.02713 2.05027 A6 1.94215 -0.00179 -0.00854 -0.01858 -0.02740 1.91475 A7 1.99376 -0.00307 -0.04708 -0.06060 -0.15949 1.83427 A8 1.99285 -0.00282 -0.04540 -0.05795 -0.15502 1.83783 A9 2.20858 0.00366 0.02542 0.02145 -0.05580 2.15278 D1 -0.65323 -0.00251 -0.15351 -0.13428 -0.25889 -0.91212 D2 2.89643 0.00140 0.13467 0.07112 0.17764 3.07406 D3 1.45014 -0.00203 -0.14922 -0.12436 -0.24505 1.20509 D4 -1.28339 0.00188 0.13896 0.08104 0.19148 -1.09191 D5 -2.72601 -0.00163 -0.14293 -0.11546 -0.23025 -2.95626 D6 0.82364 0.00228 0.14524 0.08994 0.20628 1.02992 Item Value Threshold Converged? Maximum Force 0.006132 0.000015 NO RMS Force 0.002451 0.000010 NO Maximum Displacement 0.266989 0.000060 NO RMS Displacement 0.102125 0.000040 NO Predicted change in Energy=-1.699671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.375583 -0.097776 0.002058 2 1 0 1.290529 1.288897 -0.828292 3 1 0 1.397006 1.312562 0.783232 4 7 0 0.976641 0.822171 0.018672 5 5 0 -0.614165 0.703946 0.257153 6 1 0 -0.997330 -0.063307 -0.574695 7 1 0 -1.004901 1.830172 0.341875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.618511 0.000000 3 H 1.612373 1.615211 0.000000 4 N 1.002863 1.016714 1.000871 0.000000 5 B 2.160308 2.268969 2.166098 1.612921 0.000000 6 H 2.442243 2.669657 3.077308 2.243371 1.194764 7 H 3.082072 2.632730 2.496372 2.246561 1.195090 6 7 6 H 0.000000 7 H 2.103668 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.005344 0.835842 -0.402373 2 1 0 1.018110 -0.052987 0.950179 3 1 0 1.022908 -0.773755 -0.495289 4 7 0 0.636186 -0.000771 0.009374 5 5 0 -0.969534 -0.000483 -0.142859 6 1 0 -1.323859 1.051185 0.299758 7 1 0 -1.328136 -1.052476 0.296406 --------------------------------------------------------------------- Rotational constants (GHZ): 96.9660975 20.7799501 19.2971882 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.2678659172 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 1.23D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006766 -0.002725 0.000510 Ang= 0.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5015 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5472849301 A.U. after 15 cycles NFock= 15 Conv=0.22D-09 -V/T= 2.0082 = 0.0000 = 0.0000 = 0.5000 = 0.7520 S= 0.5010 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7520, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.006549137 -0.013261409 -0.000060261 2 1 -0.000936089 0.004924495 -0.009295029 3 1 0.007312856 0.008120671 0.012728648 4 7 -0.000597681 -0.002230076 0.001116245 5 5 0.002040208 0.003479002 -0.006459897 6 1 -0.007269433 -0.002170358 -0.000018142 7 1 -0.007098998 0.001137675 0.001988437 ------------------------------------------------------------------- Cartesian Forces: Max 0.013261409 RMS 0.006131488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016773565 RMS 0.007362180 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 3.01D-04 DEPred=-1.70D-03 R=-1.77D-01 Trust test=-1.77D-01 RLast= 5.92D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.45853. Iteration 1 RMS(Cart)= 0.05116519 RMS(Int)= 0.00700757 Iteration 2 RMS(Cart)= 0.00377991 RMS(Int)= 0.00558825 Iteration 3 RMS(Cart)= 0.00002582 RMS(Int)= 0.00558822 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00558822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89514 0.01477 0.01183 0.00000 0.01183 1.90697 R2 1.92131 0.00971 0.01166 0.00000 0.01166 1.93297 R3 1.89137 0.01677 0.01398 0.00000 0.01398 1.90535 R4 3.04798 0.01132 -0.02425 0.00000 -0.02425 3.02373 R5 2.25778 0.00374 -0.00347 0.00000 -0.00347 2.25431 R6 2.25839 0.00353 -0.00347 0.00000 -0.00347 2.25492 A1 1.85927 0.00157 -0.00499 0.00000 -0.00502 1.85425 A2 1.87029 -0.00052 -0.00130 0.00000 -0.00114 1.86915 A3 1.90452 0.00203 0.01157 0.00000 0.01164 1.91615 A4 1.85643 0.00187 -0.00581 0.00000 -0.00584 1.85059 A5 2.05027 -0.00607 -0.01244 0.00000 -0.01248 2.03780 A6 1.91475 0.00145 0.01257 0.00000 0.01263 1.92737 A7 1.83427 0.01126 0.07313 0.00000 0.08514 1.91941 A8 1.83783 0.01112 0.07108 0.00000 0.08308 1.92092 A9 2.15278 -0.00712 0.02559 0.00000 0.04246 2.19524 D1 -0.91212 0.00303 0.11871 0.00000 0.11492 -0.79720 D2 3.07406 -0.00195 -0.08145 0.00000 -0.07782 2.99625 D3 1.20509 0.00242 0.11237 0.00000 0.10865 1.31374 D4 -1.09191 -0.00256 -0.08780 0.00000 -0.08409 -1.17600 D5 -2.95626 0.00166 0.10558 0.00000 0.10194 -2.85431 D6 1.02992 -0.00333 -0.09459 0.00000 -0.09079 0.93913 Item Value Threshold Converged? Maximum Force 0.016774 0.000015 NO RMS Force 0.007362 0.000010 NO Maximum Displacement 0.124886 0.000060 NO RMS Displacement 0.050882 0.000040 NO Predicted change in Energy=-1.896110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.384427 -0.104227 -0.001104 2 1 0 1.334611 1.294913 -0.826881 3 1 0 1.405350 1.310144 0.794011 4 7 0 0.990422 0.824681 0.013778 5 5 0 -0.597387 0.736816 0.191066 6 1 0 -1.044006 -0.091795 -0.541748 7 1 0 -1.050054 1.826133 0.370882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.625417 0.000000 3 H 1.622680 1.622506 0.000000 4 N 1.009123 1.022884 1.008267 0.000000 5 B 2.161450 2.253952 2.168686 1.600090 0.000000 6 H 2.487918 2.768046 3.122344 2.299443 1.192930 7 H 3.129115 2.720929 2.544463 2.300864 1.193253 6 7 6 H 0.000000 7 H 2.124001 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.011978 0.846162 -0.395957 2 1 0 1.033040 -0.064201 0.950437 3 1 0 1.031012 -0.772441 -0.509329 4 7 0 0.640126 -0.000436 0.008182 5 5 0 -0.955711 -0.000823 -0.108409 6 1 0 -1.388626 1.060823 0.221098 7 1 0 -1.389730 -1.063176 0.218526 --------------------------------------------------------------------- Rotational constants (GHZ): 98.5578542 20.7499135 19.1222614 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.1872399112 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 1.36D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003672 -0.000701 0.000248 Ang= 0.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003048 0.002131 -0.000272 Ang= -0.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7526 S= 0.5013 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5487949576 A.U. after 12 cycles NFock= 12 Conv=0.80D-09 -V/T= 2.0088 = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003155054 -0.008289900 0.000335654 2 1 0.000614730 0.003450838 -0.006574480 3 1 0.003281464 0.004586142 0.007965285 4 7 0.000789475 0.000174308 -0.002102766 5 5 -0.003515766 -0.001197602 0.003157871 6 1 -0.002185031 -0.000318335 -0.002051218 7 1 -0.002139925 0.001594550 -0.000730346 ------------------------------------------------------------------- Cartesian Forces: Max 0.008289900 RMS 0.003619568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009722336 RMS 0.003869274 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01571 0.06229 0.07037 0.14980 Eigenvalues --- 0.15999 0.16007 0.16048 0.16810 0.24444 Eigenvalues --- 0.26185 0.26402 0.31891 0.32426 1.38377 RFO step: Lambda=-4.43780857D-04 EMin= 2.30195692D-03 Quartic linear search produced a step of 0.00637. Iteration 1 RMS(Cart)= 0.01657882 RMS(Int)= 0.00028473 Iteration 2 RMS(Cart)= 0.00022982 RMS(Int)= 0.00013945 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90697 0.00886 -0.00009 0.00564 0.00555 1.91252 R2 1.93297 0.00720 -0.00009 -0.00145 -0.00154 1.93143 R3 1.90535 0.00972 -0.00011 0.00693 0.00683 1.91217 R4 3.02373 0.00782 0.00018 0.03200 0.03219 3.05592 R5 2.25431 0.00230 0.00003 0.00813 0.00815 2.26247 R6 2.25492 0.00216 0.00003 0.00782 0.00785 2.26277 A1 1.85425 0.00116 0.00004 0.00408 0.00412 1.85837 A2 1.86915 0.00031 0.00001 0.00128 0.00129 1.87044 A3 1.91615 0.00012 -0.00009 -0.00129 -0.00138 1.91477 A4 1.85059 0.00146 0.00004 0.00505 0.00509 1.85569 A5 2.03780 -0.00227 0.00009 -0.00534 -0.00525 2.03255 A6 1.92737 -0.00052 -0.00009 -0.00294 -0.00304 1.92434 A7 1.91941 0.00117 -0.00047 -0.01177 -0.01254 1.90687 A8 1.92092 0.00128 -0.00046 -0.01080 -0.01155 1.90937 A9 2.19524 -0.00231 -0.00009 -0.00029 -0.00080 2.19444 D1 -0.79720 -0.00050 -0.00092 -0.04283 -0.04365 -0.84084 D2 2.99625 0.00035 0.00064 -0.01806 -0.01752 2.97873 D3 1.31374 -0.00050 -0.00087 -0.04228 -0.04305 1.27069 D4 -1.17600 0.00036 0.00068 -0.01751 -0.01692 -1.19292 D5 -2.85431 -0.00065 -0.00082 -0.04184 -0.04256 -2.89687 D6 0.93913 0.00021 0.00074 -0.01707 -0.01643 0.92270 Item Value Threshold Converged? Maximum Force 0.009722 0.000015 NO RMS Force 0.003869 0.000010 NO Maximum Displacement 0.039983 0.000060 NO RMS Displacement 0.016592 0.000040 NO Predicted change in Energy=-2.259329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.393977 -0.107137 0.011589 2 1 0 1.330157 1.283784 -0.835120 3 1 0 1.409523 1.323284 0.790303 4 7 0 0.995842 0.823321 0.013899 5 5 0 -0.607933 0.729793 0.198959 6 1 0 -1.046563 -0.082956 -0.562906 7 1 0 -1.051640 1.826576 0.383279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.629617 0.000000 3 H 1.628724 1.627840 0.000000 4 N 1.012061 1.022070 1.011879 0.000000 5 B 2.177889 2.265484 2.184502 1.617123 0.000000 6 H 2.507362 2.755155 3.137045 2.307696 1.197246 7 H 3.139815 2.729850 2.544857 2.309793 1.197406 6 7 6 H 0.000000 7 H 2.131104 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.021226 0.835117 -0.421882 2 1 0 1.030788 -0.036283 0.955152 3 1 0 1.035407 -0.792262 -0.486492 4 7 0 0.646218 -0.000399 0.008871 5 5 0 -0.966231 -0.000596 -0.113989 6 1 0 -1.388636 1.065152 0.231198 7 1 0 -1.391159 -1.065950 0.229868 --------------------------------------------------------------------- Rotational constants (GHZ): 97.5556478 20.4245670 18.8475782 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.9859763329 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 1.37D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.008128 0.000139 0.000330 Ang= 0.93 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5013 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5491254800 A.U. after 13 cycles NFock= 13 Conv=0.70D-09 -V/T= 2.0091 = 0.0000 = 0.0000 = 0.5000 = 0.7524 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7524, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002188291 -0.005663966 0.000307728 2 1 0.000524919 0.003137251 -0.006076399 3 1 0.002007404 0.003006810 0.005198268 4 7 -0.000826828 -0.000795680 0.000815164 5 5 -0.000500565 -0.000519747 0.001497403 6 1 -0.001735283 0.000950907 -0.000717398 7 1 -0.001657939 -0.000115574 -0.001024766 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076399 RMS 0.002554952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006632647 RMS 0.002721308 Search for a local minimum. Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 6 DE= -3.31D-04 DEPred=-2.26D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 8.97D-02 DXNew= 7.1352D-01 2.6918D-01 Trust test= 1.46D+00 RLast= 8.97D-02 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.01740 0.06274 0.07094 0.13220 Eigenvalues --- 0.16001 0.16008 0.16036 0.18390 0.19194 Eigenvalues --- 0.26185 0.27207 0.31902 0.33247 0.94757 RFO step: Lambda=-1.53254681D-04 EMin= 2.27553091D-03 Quartic linear search produced a step of 1.02319. Iteration 1 RMS(Cart)= 0.02738805 RMS(Int)= 0.00045063 Iteration 2 RMS(Cart)= 0.00040241 RMS(Int)= 0.00012295 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91252 0.00607 0.00568 0.00167 0.00735 1.91987 R2 1.93143 0.00663 -0.00157 0.00786 0.00629 1.93772 R3 1.91217 0.00629 0.00698 0.00018 0.00717 1.91934 R4 3.05592 0.00382 0.03293 0.00226 0.03519 3.09111 R5 2.26247 0.00045 0.00834 -0.00454 0.00380 2.26627 R6 2.26277 0.00035 0.00803 -0.00466 0.00337 2.26614 A1 1.85837 0.00099 0.00422 0.00308 0.00729 1.86565 A2 1.87044 0.00023 0.00132 0.00148 0.00280 1.87324 A3 1.91477 0.00022 -0.00141 0.00221 0.00079 1.91556 A4 1.85569 0.00127 0.00521 0.00407 0.00924 1.86493 A5 2.03255 -0.00213 -0.00537 -0.00996 -0.01536 2.01718 A6 1.92434 -0.00036 -0.00311 0.00000 -0.00313 1.92120 A7 1.90687 0.00163 -0.01283 0.01004 -0.00304 1.90382 A8 1.90937 0.00159 -0.01182 0.00903 -0.00305 1.90632 A9 2.19444 -0.00264 -0.00081 -0.00591 -0.00710 2.18734 D1 -0.84084 -0.00030 -0.04466 -0.01718 -0.06175 -0.90260 D2 2.97873 0.00033 -0.01793 -0.02756 -0.04557 2.93315 D3 1.27069 -0.00034 -0.04405 -0.01847 -0.06244 1.20825 D4 -1.19292 0.00029 -0.01731 -0.02885 -0.04626 -1.23918 D5 -2.89687 -0.00050 -0.04354 -0.02033 -0.06378 -2.96065 D6 0.92270 0.00012 -0.01681 -0.03071 -0.04760 0.87510 Item Value Threshold Converged? Maximum Force 0.006633 0.000015 NO RMS Force 0.002721 0.000010 NO Maximum Displacement 0.055805 0.000060 NO RMS Displacement 0.027420 0.000040 NO Predicted change in Energy=-1.738242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.410013 -0.111321 0.036596 2 1 0 1.325569 1.264562 -0.851593 3 1 0 1.413000 1.345011 0.783271 4 7 0 1.005184 0.820243 0.015225 5 5 0 -0.617051 0.722449 0.200854 6 1 0 -1.055806 -0.062666 -0.592437 7 1 0 -1.057545 1.818386 0.408087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.639837 0.000000 3 H 1.636592 1.639176 0.000000 4 N 1.015950 1.025398 1.015672 0.000000 5 B 2.197986 2.274930 2.201795 1.635747 0.000000 6 H 2.545253 2.738548 3.157393 2.323028 1.199259 7 H 3.154460 2.751863 2.543312 2.324969 1.199191 6 7 6 H 0.000000 7 H 2.130589 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.035853 0.811976 -0.467362 2 1 0 1.024061 0.014120 0.965241 3 1 0 1.039109 -0.824434 -0.443126 4 7 0 0.654359 -0.000290 0.008918 5 5 0 -0.976472 -0.000119 -0.117797 6 1 0 -1.397078 1.065773 0.236023 7 1 0 -1.400099 -1.064814 0.235787 --------------------------------------------------------------------- Rotational constants (GHZ): 96.7366636 20.0411404 18.5344034 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7515549686 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 1.39D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.014428 0.000756 0.000526 Ang= 1.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5012 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5493374045 A.U. after 13 cycles NFock= 13 Conv=0.45D-09 -V/T= 2.0096 = 0.0000 = 0.0000 = 0.5000 = 0.7524 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7524, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000895513 -0.002169554 -0.000006137 2 1 0.000274061 0.001246735 -0.002502640 3 1 0.000764812 0.001340469 0.002121930 4 7 -0.002703494 -0.000650436 0.000640047 5 5 0.002461388 -0.000430553 0.001020720 6 1 -0.000872264 0.001295980 -0.000080022 7 1 -0.000820016 -0.000632641 -0.001193898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002703494 RMS 0.001391439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002741396 RMS 0.001155322 Search for a local minimum. Step number 7 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 6 7 DE= -2.12D-04 DEPred=-1.74D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 7.1352D-01 4.2567D-01 Trust test= 1.22D+00 RLast= 1.42D-01 DXMaxT set to 4.26D-01 ITU= 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.01563 0.06394 0.07099 0.13767 Eigenvalues --- 0.15989 0.16002 0.16036 0.17151 0.21784 Eigenvalues --- 0.26185 0.27941 0.31907 0.33748 0.76569 RFO step: Lambda=-5.21264926D-05 EMin= 2.19912519D-03 Quartic linear search produced a step of 0.20373. Iteration 1 RMS(Cart)= 0.00593488 RMS(Int)= 0.00005523 Iteration 2 RMS(Cart)= 0.00004273 RMS(Int)= 0.00003540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91987 0.00235 0.00150 0.00074 0.00224 1.92211 R2 1.93772 0.00274 0.00128 -0.00025 0.00103 1.93875 R3 1.91934 0.00260 0.00146 0.00143 0.00289 1.92223 R4 3.09111 -0.00081 0.00717 -0.00101 0.00616 3.09727 R5 2.26627 -0.00048 0.00078 -0.00135 -0.00057 2.26570 R6 2.26614 -0.00048 0.00069 -0.00130 -0.00061 2.26553 A1 1.86565 0.00028 0.00148 0.00048 0.00196 1.86761 A2 1.87324 0.00016 0.00057 0.00158 0.00215 1.87539 A3 1.91556 0.00018 0.00016 0.00085 0.00100 1.91657 A4 1.86493 0.00048 0.00188 0.00143 0.00330 1.86823 A5 2.01718 -0.00078 -0.00313 -0.00285 -0.00599 2.01119 A6 1.92120 -0.00024 -0.00064 -0.00113 -0.00178 1.91943 A7 1.90382 0.00101 -0.00062 -0.00173 -0.00242 1.90141 A8 1.90632 0.00087 -0.00062 -0.00250 -0.00319 1.90313 A9 2.18734 -0.00182 -0.00145 -0.01111 -0.01266 2.17468 D1 -0.90260 -0.00030 -0.01258 0.00336 -0.00920 -0.91179 D2 2.93315 0.00049 -0.00928 0.02329 0.01398 2.94713 D3 1.20825 -0.00035 -0.01272 0.00263 -0.01007 1.19819 D4 -1.23918 0.00044 -0.00942 0.02256 0.01311 -1.22608 D5 -2.96065 -0.00046 -0.01299 0.00159 -0.01137 -2.97202 D6 0.87510 0.00033 -0.00970 0.02152 0.01181 0.88691 Item Value Threshold Converged? Maximum Force 0.002741 0.000015 NO RMS Force 0.001155 0.000010 NO Maximum Displacement 0.012860 0.000060 NO RMS Displacement 0.005943 0.000040 NO Predicted change in Energy=-3.230288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.414040 -0.112932 0.035683 2 1 0 1.319023 1.265365 -0.852463 3 1 0 1.415030 1.345649 0.785609 4 7 0 1.006946 0.818994 0.016974 5 5 0 -0.617950 0.719288 0.207014 6 1 0 -1.056567 -0.057457 -0.594096 7 1 0 -1.057159 1.817759 0.401282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642418 0.000000 3 H 1.640076 1.642847 0.000000 4 N 1.017135 1.025944 1.017201 0.000000 5 B 2.202483 2.274325 2.204565 1.639007 0.000000 6 H 2.550215 2.731307 3.159285 2.323716 1.198955 7 H 3.157223 2.742855 2.546039 2.325027 1.198868 6 7 6 H 0.000000 7 H 2.123019 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.039693 0.813735 -0.464913 2 1 0 1.017383 0.013209 0.969031 3 1 0 1.040569 -0.826194 -0.442992 4 7 0 0.655723 -0.000205 0.009040 5 5 0 -0.978023 -0.000074 -0.122179 6 1 0 -1.397717 1.062037 0.242883 7 1 0 -1.399875 -1.060981 0.243609 --------------------------------------------------------------------- Rotational constants (GHZ): 96.5433035 19.9781699 18.5017374 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7136098050 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 1.39D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000179 0.000486 0.000049 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7524 S= 0.5012 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -82.5493857969 A.U. after 11 cycles NFock= 11 Conv=0.52D-09 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000568282 -0.001105166 0.000018550 2 1 0.000309634 0.000916692 -0.001672323 3 1 0.000453424 0.000590204 0.000914877 4 7 -0.002614138 -0.000628574 0.001100482 5 5 0.002848433 -0.000238116 0.000505257 6 1 -0.000802312 0.000769059 -0.000107697 7 1 -0.000763322 -0.000304098 -0.000759146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848433 RMS 0.001113384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001910167 RMS 0.000770202 Search for a local minimum. Step number 8 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 6 7 8 DE= -4.84D-05 DEPred=-3.23D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 7.1589D-01 9.9975D-02 Trust test= 1.50D+00 RLast= 3.33D-02 DXMaxT set to 4.26D-01 ITU= 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.01656 0.06432 0.06875 0.10793 Eigenvalues --- 0.16000 0.16024 0.16037 0.16183 0.24220 Eigenvalues --- 0.26185 0.27973 0.31922 0.35041 0.52729 RFO step: Lambda=-3.83555905D-05 EMin= 2.23767080D-03 Quartic linear search produced a step of 0.93836. Iteration 1 RMS(Cart)= 0.00804569 RMS(Int)= 0.00006006 Iteration 2 RMS(Cart)= 0.00004631 RMS(Int)= 0.00002850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92211 0.00124 0.00210 0.00099 0.00309 1.92520 R2 1.93875 0.00191 0.00097 0.00288 0.00384 1.94260 R3 1.92223 0.00118 0.00271 0.00029 0.00300 1.92523 R4 3.09727 -0.00133 0.00578 -0.00755 -0.00177 3.09550 R5 2.26570 -0.00013 -0.00054 0.00006 -0.00048 2.26522 R6 2.26553 -0.00012 -0.00057 0.00018 -0.00040 2.26514 A1 1.86761 0.00011 0.00184 -0.00018 0.00166 1.86927 A2 1.87539 -0.00003 0.00202 -0.00069 0.00133 1.87672 A3 1.91657 0.00020 0.00094 0.00236 0.00330 1.91986 A4 1.86823 0.00014 0.00310 -0.00127 0.00181 1.87005 A5 2.01119 -0.00042 -0.00562 -0.00201 -0.00763 2.00355 A6 1.91943 0.00002 -0.00167 0.00171 0.00003 1.91946 A7 1.90141 0.00093 -0.00227 0.00844 0.00612 1.90752 A8 1.90313 0.00080 -0.00300 0.00748 0.00443 1.90755 A9 2.17468 -0.00143 -0.01188 -0.00599 -0.01796 2.15673 D1 -0.91179 -0.00016 -0.00863 0.01366 0.00505 -0.90674 D2 2.94713 0.00026 0.01312 0.00744 0.02053 2.96766 D3 1.19819 -0.00015 -0.00945 0.01382 0.00438 1.20257 D4 -1.22608 0.00027 0.01230 0.00759 0.01986 -1.20621 D5 -2.97202 -0.00025 -0.01067 0.01205 0.00141 -2.97061 D6 0.88691 0.00017 0.01108 0.00583 0.01689 0.90380 Item Value Threshold Converged? Maximum Force 0.001910 0.000015 NO RMS Force 0.000770 0.000010 NO Maximum Displacement 0.022242 0.000060 NO RMS Displacement 0.008051 0.000040 NO Predicted change in Energy=-3.431287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.418501 -0.115128 0.031126 2 1 0 1.313920 1.270758 -0.851457 3 1 0 1.418662 1.342388 0.790511 4 7 0 1.008910 0.817606 0.019382 5 5 0 -0.615015 0.718830 0.210133 6 1 0 -1.061342 -0.054957 -0.589203 7 1 0 -1.060273 1.817170 0.389512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646381 0.000000 3 H 1.643478 1.646864 0.000000 4 N 1.018772 1.027978 1.018790 0.000000 5 B 2.205157 2.269887 2.204882 1.638070 0.000000 6 H 2.556961 2.732794 3.163321 2.327592 1.198704 7 H 3.163312 2.734111 2.555649 2.327583 1.198658 6 7 6 H 0.000000 7 H 2.112520 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.043861 0.820776 -0.453523 2 1 0 1.009490 0.001897 0.974351 3 1 0 1.043220 -0.822699 -0.450803 4 7 0 0.656233 -0.000036 0.008979 5 5 0 -0.976338 -0.000001 -0.125136 6 1 0 -1.404200 1.056399 0.246140 7 1 0 -1.404310 -1.056121 0.246660 --------------------------------------------------------------------- Rotational constants (GHZ): 96.5538726 19.9619440 18.5101681 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.6961363691 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 1.38D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003114 0.000878 -0.000055 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5494255297 A.U. after 12 cycles NFock= 12 Conv=0.41D-09 -V/T= 2.0098 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009873 0.000232978 0.000009143 2 1 0.000320683 0.000113981 -0.000111797 3 1 0.000016866 -0.000126820 -0.000247147 4 7 -0.001870288 -0.000213859 0.000364114 5 5 0.001869868 -0.000301371 0.000515343 6 1 -0.000162835 0.000169250 -0.000246239 7 1 -0.000164420 0.000125841 -0.000283417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870288 RMS 0.000618305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001530624 RMS 0.000374630 Search for a local minimum. Step number 9 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 DE= -3.97D-05 DEPred=-3.43D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 7.1589D-01 1.2154D-01 Trust test= 1.16D+00 RLast= 4.05D-02 DXMaxT set to 4.26D-01 ITU= 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00218 0.01298 0.06476 0.06990 0.10117 Eigenvalues --- 0.15876 0.16002 0.16050 0.16181 0.22071 Eigenvalues --- 0.26185 0.28699 0.31924 0.34065 0.53125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-7.11346738D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20020 -0.20020 Iteration 1 RMS(Cart)= 0.00461186 RMS(Int)= 0.00002634 Iteration 2 RMS(Cart)= 0.00002188 RMS(Int)= 0.00001027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92520 -0.00022 0.00062 -0.00088 -0.00026 1.92494 R2 1.94260 0.00024 0.00077 -0.00004 0.00073 1.94332 R3 1.92523 -0.00025 0.00060 -0.00083 -0.00023 1.92500 R4 3.09550 -0.00153 -0.00035 -0.00634 -0.00669 3.08881 R5 2.26522 0.00012 -0.00010 0.00032 0.00023 2.26545 R6 2.26514 0.00013 -0.00008 0.00042 0.00034 2.26547 A1 1.86927 -0.00014 0.00033 -0.00068 -0.00035 1.86893 A2 1.87672 -0.00010 0.00027 -0.00070 -0.00044 1.87628 A3 1.91986 0.00003 0.00066 0.00023 0.00089 1.92075 A4 1.87005 -0.00021 0.00036 -0.00123 -0.00087 1.86917 A5 2.00355 0.00032 -0.00153 0.00192 0.00039 2.00394 A6 1.91946 0.00008 0.00001 0.00027 0.00028 1.91974 A7 1.90752 0.00003 0.00122 -0.00194 -0.00074 1.90678 A8 1.90755 0.00002 0.00089 -0.00211 -0.00125 1.90631 A9 2.15673 -0.00026 -0.00360 -0.00612 -0.00975 2.14698 D1 -0.90674 -0.00019 0.00101 -0.00261 -0.00159 -0.90833 D2 2.96766 0.00012 0.00411 0.00965 0.01375 2.98142 D3 1.20257 -0.00014 0.00088 -0.00198 -0.00110 1.20147 D4 -1.20621 0.00018 0.00398 0.01027 0.01424 -1.19197 D5 -2.97061 -0.00014 0.00028 -0.00205 -0.00176 -2.97237 D6 0.90380 0.00018 0.00338 0.01021 0.01358 0.91738 Item Value Threshold Converged? Maximum Force 0.001531 0.000015 NO RMS Force 0.000375 0.000010 NO Maximum Displacement 0.013202 0.000060 NO RMS Displacement 0.004616 0.000040 NO Predicted change in Energy=-1.047128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.418106 -0.114937 0.028432 2 1 0 1.310373 1.273332 -0.849996 3 1 0 1.418866 1.340059 0.791615 4 7 0 1.007264 0.817137 0.020371 5 5 0 -0.612623 0.717248 0.214477 6 1 0 -1.060015 -0.053453 -0.587422 7 1 0 -1.058607 1.817279 0.382526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646369 0.000000 3 H 1.643004 1.646545 0.000000 4 N 1.018635 1.028361 1.018667 0.000000 5 B 2.202500 2.267211 2.201802 1.634530 0.000000 6 H 2.554239 2.729110 3.160454 2.324000 1.198825 7 H 3.161162 2.725262 2.555967 2.323632 1.198836 6 7 6 H 0.000000 7 H 2.107234 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.043440 0.823606 -0.447209 2 1 0 1.006575 -0.004401 0.975317 3 1 0 1.043151 -0.819380 -0.454922 4 7 0 0.654631 0.000041 0.009065 5 5 0 -0.974157 0.000014 -0.127827 6 1 0 -1.402678 1.053525 0.251207 7 1 0 -1.402115 -1.053709 0.251288 --------------------------------------------------------------------- Rotational constants (GHZ): 96.5813662 20.0267736 18.5813022 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7314614610 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 1.37D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001758 0.000193 -0.000054 Ang= -0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -82.5494380133 A.U. after 11 cycles NFock= 11 Conv=0.32D-09 -V/T= 2.0098 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000064922 0.000082286 0.000009605 2 1 0.000204862 0.000007425 0.000013876 3 1 0.000101158 -0.000045308 -0.000131367 4 7 -0.000984082 -0.000065103 0.000187479 5 5 0.000949874 -0.000030378 0.000005060 6 1 -0.000163958 -0.000140870 -0.000141644 7 1 -0.000172776 0.000191948 0.000056991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984082 RMS 0.000318522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618405 RMS 0.000181538 Search for a local minimum. Step number 10 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 10 DE= -1.25D-05 DEPred=-1.05D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 7.1589D-01 8.0941D-02 Trust test= 1.19D+00 RLast= 2.70D-02 DXMaxT set to 4.26D-01 ITU= 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00221 0.02001 0.06141 0.06593 0.07470 Eigenvalues --- 0.14527 0.16005 0.16033 0.16173 0.19767 Eigenvalues --- 0.26185 0.29237 0.31937 0.34079 0.51025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.08985491D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20031 -0.15495 -0.04535 Iteration 1 RMS(Cart)= 0.00162959 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92494 -0.00005 0.00009 -0.00002 0.00007 1.92501 R2 1.94332 0.00005 0.00032 0.00046 0.00078 1.94410 R3 1.92500 -0.00008 0.00009 -0.00006 0.00003 1.92503 R4 3.08881 -0.00062 -0.00142 -0.00525 -0.00667 3.08214 R5 2.26545 0.00025 0.00002 0.00045 0.00048 2.26593 R6 2.26547 0.00025 0.00005 0.00048 0.00053 2.26600 A1 1.86893 -0.00013 0.00001 -0.00123 -0.00122 1.86770 A2 1.87628 -0.00011 -0.00003 -0.00101 -0.00104 1.87525 A3 1.92075 0.00004 0.00033 0.00048 0.00080 1.92155 A4 1.86917 -0.00018 -0.00009 -0.00161 -0.00171 1.86747 A5 2.00394 0.00022 -0.00027 0.00189 0.00162 2.00556 A6 1.91974 0.00013 0.00006 0.00121 0.00127 1.92100 A7 1.90678 0.00010 0.00013 0.00320 0.00332 1.91010 A8 1.90631 0.00013 -0.00005 0.00333 0.00326 1.90957 A9 2.14698 -0.00011 -0.00277 0.00107 -0.00172 2.14526 D1 -0.90833 0.00001 -0.00009 0.00267 0.00259 -0.90574 D2 2.98142 -0.00005 0.00369 -0.00461 -0.00093 2.98049 D3 1.20147 0.00002 -0.00002 0.00275 0.00273 1.20420 D4 -1.19197 -0.00004 0.00375 -0.00453 -0.00078 -1.19276 D5 -2.97237 0.00004 -0.00029 0.00288 0.00260 -2.96977 D6 0.91738 -0.00002 0.00349 -0.00440 -0.00092 0.91646 Item Value Threshold Converged? Maximum Force 0.000618 0.000015 NO RMS Force 0.000182 0.000010 NO Maximum Displacement 0.004376 0.000060 NO RMS Displacement 0.001629 0.000040 NO Predicted change in Energy=-3.508583D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.417491 -0.114710 0.028175 2 1 0 1.311686 1.273696 -0.849551 3 1 0 1.418755 1.339557 0.791495 4 7 0 1.006223 0.817216 0.020330 5 5 0 -0.610308 0.718035 0.213079 6 1 0 -1.060910 -0.053928 -0.586179 7 1 0 -1.059575 1.816799 0.382654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645986 0.000000 3 H 1.642422 1.645854 0.000000 4 N 1.018670 1.028774 1.018684 0.000000 5 B 2.199915 2.265392 2.199534 1.631000 0.000000 6 H 2.554134 2.731513 3.160463 2.323744 1.199077 7 H 3.161051 2.726934 2.556762 2.323353 1.199116 6 7 6 H 0.000000 7 H 2.106718 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.042759 0.823905 -0.446327 2 1 0 1.007311 -0.005447 0.975006 3 1 0 1.043062 -0.818492 -0.455558 4 7 0 0.653394 0.000058 0.009041 5 5 0 -0.971914 0.000006 -0.127100 6 1 0 -1.403999 1.053157 0.249675 7 1 0 -1.403320 -1.053561 0.249416 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6943451 20.0806244 18.6262748 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7573785498 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 1.37D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000313 0.000066 -0.000033 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5011 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -82.5494414127 A.U. after 11 cycles NFock= 11 Conv=0.24D-09 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008927 0.000025392 0.000010640 2 1 0.000134835 -0.000031458 0.000022426 3 1 0.000021301 -0.000019256 -0.000038320 4 7 -0.000231320 0.000071196 -0.000078901 5 5 0.000008698 -0.000072175 0.000145000 6 1 0.000035301 -0.000095050 -0.000104400 7 1 0.000022257 0.000121350 0.000043555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231320 RMS 0.000085137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186647 RMS 0.000073950 Search for a local minimum. Step number 11 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 10 11 DE= -3.40D-06 DEPred=-3.51D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 7.1589D-01 3.0569D-02 Trust test= 9.69D-01 RLast= 1.02D-02 DXMaxT set to 4.26D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00232 0.01760 0.06482 0.06961 0.07804 Eigenvalues --- 0.12310 0.16009 0.16044 0.16172 0.19152 Eigenvalues --- 0.26186 0.28978 0.31937 0.34099 0.51467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.12792892D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03062 0.04337 -0.17512 0.10114 Iteration 1 RMS(Cart)= 0.00184163 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92501 -0.00002 -0.00033 0.00023 -0.00010 1.92490 R2 1.94410 0.00001 -0.00031 0.00030 -0.00001 1.94409 R3 1.92503 -0.00003 -0.00032 0.00017 -0.00015 1.92488 R4 3.08214 -0.00005 -0.00052 0.00009 -0.00043 3.08171 R5 2.26593 0.00012 0.00008 0.00031 0.00039 2.26631 R6 2.26600 0.00011 0.00008 0.00027 0.00035 2.26635 A1 1.86770 -0.00008 -0.00023 -0.00029 -0.00052 1.86719 A2 1.87525 -0.00003 -0.00020 -0.00027 -0.00046 1.87478 A3 1.92155 -0.00003 -0.00024 -0.00007 -0.00031 1.92124 A4 1.86747 -0.00008 -0.00030 -0.00011 -0.00041 1.86706 A5 2.00556 0.00019 0.00085 0.00062 0.00147 2.00703 A6 1.92100 0.00001 0.00006 0.00005 0.00010 1.92110 A7 1.91010 -0.00012 -0.00057 -0.00022 -0.00079 1.90931 A8 1.90957 -0.00007 -0.00044 0.00000 -0.00044 1.90914 A9 2.14526 0.00011 0.00104 -0.00017 0.00087 2.14614 D1 -0.90574 -0.00004 -0.00055 -0.00342 -0.00397 -0.90971 D2 2.98049 -0.00002 -0.00109 -0.00300 -0.00409 2.97640 D3 1.20420 -0.00003 -0.00044 -0.00341 -0.00385 1.20035 D4 -1.19276 0.00000 -0.00098 -0.00299 -0.00397 -1.19672 D5 -2.96977 0.00001 -0.00019 -0.00308 -0.00328 -2.97304 D6 0.91646 0.00003 -0.00073 -0.00266 -0.00339 0.91307 Item Value Threshold Converged? Maximum Force 0.000187 0.000015 NO RMS Force 0.000074 0.000010 NO Maximum Displacement 0.004545 0.000060 NO RMS Displacement 0.001842 0.000040 NO Predicted change in Energy=-4.874135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.417266 -0.114436 0.029753 2 1 0 1.312360 1.272127 -0.850311 3 1 0 1.418209 1.340803 0.790380 4 7 0 1.005777 0.817316 0.020045 5 5 0 -0.610455 0.717614 0.213087 6 1 0 -1.060443 -0.053119 -0.588009 7 1 0 -1.059350 1.816360 0.385059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645623 0.000000 3 H 1.642034 1.645535 0.000000 4 N 1.018616 1.028769 1.018604 0.000000 5 B 2.199447 2.266168 2.199343 1.630771 0.000000 6 H 2.554297 2.730436 3.160173 2.323070 1.199281 7 H 3.160355 2.728981 2.555139 2.322946 1.199302 6 7 6 H 0.000000 7 H 2.107562 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.042508 0.821889 -0.449740 2 1 0 1.008497 -0.001749 0.974527 3 1 0 1.042632 -0.820142 -0.452657 4 7 0 0.653155 0.000019 0.009077 5 5 0 -0.971925 0.000004 -0.127037 6 1 0 -1.403163 1.053704 0.249825 7 1 0 -1.402939 -1.053857 0.249694 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6810767 20.0863595 18.6301258 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7596670535 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 1.37D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001036 -0.000107 0.000034 Ang= 0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -82.5494419840 A.U. after 10 cycles NFock= 10 Conv=0.38D-09 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000024379 -0.000042320 0.000000928 2 1 0.000057900 0.000010595 -0.000040000 3 1 0.000030693 0.000029387 0.000042269 4 7 -0.000084992 0.000014555 -0.000028773 5 5 -0.000011682 -0.000014349 0.000040028 6 1 -0.000006324 -0.000019091 -0.000024042 7 1 -0.000009974 0.000021223 0.000009591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084992 RMS 0.000033005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059519 RMS 0.000028216 Search for a local minimum. Step number 12 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 10 11 12 DE= -5.71D-07 DEPred=-4.87D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 9.50D-03 DXMaxT set to 4.26D-01 ITU= 0 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00200 0.01728 0.06375 0.06848 0.07769 Eigenvalues --- 0.12420 0.15992 0.16030 0.16218 0.20693 Eigenvalues --- 0.26176 0.27286 0.31949 0.34184 0.55310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.38655582D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.61984 -0.62585 -0.05382 0.11546 -0.05563 Iteration 1 RMS(Cart)= 0.00089869 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92490 0.00005 0.00012 -0.00002 0.00011 1.92501 R2 1.94409 0.00006 0.00016 0.00000 0.00016 1.94425 R3 1.92488 0.00006 0.00009 0.00006 0.00015 1.92503 R4 3.08171 0.00003 0.00007 0.00002 0.00010 3.08181 R5 2.26631 0.00003 0.00020 -0.00005 0.00014 2.26645 R6 2.26635 0.00002 0.00017 -0.00007 0.00011 2.26646 A1 1.86719 -0.00003 -0.00020 -0.00007 -0.00027 1.86691 A2 1.87478 -0.00001 -0.00018 -0.00001 -0.00019 1.87460 A3 1.92124 -0.00001 -0.00007 -0.00006 -0.00013 1.92111 A4 1.86706 -0.00002 -0.00009 -0.00004 -0.00013 1.86692 A5 2.00703 0.00006 0.00046 0.00021 0.00066 2.00769 A6 1.92110 0.00000 0.00004 -0.00004 0.00000 1.92110 A7 1.90931 -0.00001 -0.00012 0.00003 -0.00009 1.90922 A8 1.90914 0.00001 0.00003 0.00004 0.00007 1.90921 A9 2.14614 0.00000 0.00014 -0.00002 0.00012 2.14625 D1 -0.90971 -0.00001 -0.00210 0.00022 -0.00188 -0.91159 D2 2.97640 -0.00001 -0.00221 0.00018 -0.00203 2.97438 D3 1.20035 -0.00001 -0.00209 0.00023 -0.00187 1.19848 D4 -1.19672 -0.00001 -0.00220 0.00019 -0.00201 -1.19873 D5 -2.97304 0.00001 -0.00186 0.00029 -0.00157 -2.97462 D6 0.91307 0.00001 -0.00197 0.00025 -0.00172 0.91135 Item Value Threshold Converged? Maximum Force 0.000060 0.000015 NO RMS Force 0.000028 0.000010 NO Maximum Displacement 0.002180 0.000060 NO RMS Displacement 0.000899 0.000040 NO Predicted change in Energy=-5.430772D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.417330 -0.114385 0.030518 2 1 0 1.312874 1.271370 -0.850771 3 1 0 1.418068 1.341472 0.789952 4 7 0 1.005710 0.817360 0.019899 5 5 0 -0.610552 0.717449 0.213018 6 1 0 -1.060532 -0.052630 -0.588826 7 1 0 -1.059534 1.816029 0.386213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645570 0.000000 3 H 1.642029 1.645586 0.000000 4 N 1.018672 1.028854 1.018683 0.000000 5 B 2.199445 2.266726 2.199445 1.630822 0.000000 6 H 2.554838 2.730320 3.160381 2.323098 1.199356 7 H 3.160359 2.730404 2.554745 2.323092 1.199358 6 7 6 H 0.000000 7 H 2.107744 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.042532 0.820947 -0.451461 2 1 0 1.009179 0.000124 0.974384 3 1 0 1.042509 -0.821082 -0.451261 4 7 0 0.653141 0.000001 0.009097 5 5 0 -0.971994 0.000000 -0.126979 6 1 0 -1.403122 1.053872 0.249768 7 1 0 -1.403113 -1.053872 0.249784 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6757677 20.0842646 18.6280004 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7576876143 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 1.37D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000529 -0.000044 0.000019 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -82.5494420502 A.U. after 10 cycles NFock= 10 Conv=0.19D-09 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000778 -0.000009451 0.000000697 2 1 0.000009266 0.000004778 -0.000007097 3 1 -0.000002643 -0.000000113 0.000000261 4 7 -0.000000854 0.000007463 0.000000495 5 5 -0.000005427 -0.000000624 0.000003617 6 1 -0.000000470 0.000002986 0.000003241 7 1 -0.000000650 -0.000005039 -0.000001216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009451 RMS 0.000004381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010829 RMS 0.000004934 Search for a local minimum. Step number 13 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 10 11 12 13 DE= -6.62D-08 DEPred=-5.43D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.62D-03 DXMaxT set to 4.26D-01 ITU= 0 0 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00206 0.01748 0.06159 0.06614 0.07725 Eigenvalues --- 0.11320 0.15927 0.16020 0.16292 0.18909 Eigenvalues --- 0.26174 0.28787 0.31994 0.34443 0.48024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.14337644D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10445 -0.12136 0.01668 0.00042 -0.00020 Iteration 1 RMS(Cart)= 0.00005806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92501 0.00001 0.00001 0.00001 0.00002 1.92504 R2 1.94425 0.00001 0.00002 0.00002 0.00003 1.94429 R3 1.92503 0.00000 0.00002 -0.00003 -0.00001 1.92502 R4 3.08181 0.00001 0.00002 0.00001 0.00002 3.08183 R5 2.26645 0.00000 0.00001 -0.00002 -0.00001 2.26645 R6 2.26646 0.00000 0.00001 -0.00002 -0.00001 2.26644 A1 1.86691 0.00000 -0.00002 0.00001 -0.00001 1.86690 A2 1.87460 0.00000 -0.00001 0.00000 -0.00001 1.87458 A3 1.92111 -0.00001 -0.00001 -0.00004 -0.00005 1.92107 A4 1.86692 0.00000 -0.00001 -0.00001 -0.00002 1.86691 A5 2.00769 0.00001 0.00004 0.00008 0.00012 2.00781 A6 1.92110 0.00000 0.00000 -0.00003 -0.00004 1.92107 A7 1.90922 0.00000 0.00000 0.00001 0.00002 1.90924 A8 1.90921 0.00000 0.00001 0.00002 0.00003 1.90924 A9 2.14625 0.00000 0.00000 0.00001 0.00000 2.14626 D1 -0.91159 0.00000 -0.00013 0.00014 0.00001 -0.91159 D2 2.97438 0.00000 -0.00014 0.00010 -0.00004 2.97434 D3 1.19848 0.00000 -0.00013 0.00017 0.00004 1.19853 D4 -1.19873 0.00000 -0.00014 0.00014 0.00000 -1.19874 D5 -2.97462 0.00000 -0.00011 0.00019 0.00008 -2.97454 D6 0.91135 0.00000 -0.00012 0.00015 0.00003 0.91138 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000210 0.000060 NO RMS Displacement 0.000058 0.000040 NO Predicted change in Energy=-1.473710D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.417304 -0.114392 0.030513 2 1 0 1.312986 1.271389 -0.850784 3 1 0 1.418049 1.341462 0.789949 4 7 0 1.005713 0.817380 0.019869 5 5 0 -0.610558 0.717458 0.213014 6 1 0 -1.060556 -0.052646 -0.588788 7 1 0 -1.059573 1.816014 0.386230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645587 0.000000 3 H 1.642028 1.645586 0.000000 4 N 1.018685 1.028872 1.018679 0.000000 5 B 2.199433 2.266832 2.199428 1.630835 0.000000 6 H 2.554826 2.730460 3.160370 2.323118 1.199352 7 H 3.160367 2.730540 2.554759 2.323122 1.199351 6 7 6 H 0.000000 7 H 2.107736 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.042496 0.820964 -0.451486 2 1 0 1.009315 0.000097 0.974359 3 1 0 1.042476 -0.821064 -0.451316 4 7 0 0.653146 -0.000001 0.009102 5 5 0 -0.972003 0.000001 -0.126960 6 1 0 -1.403140 1.053871 0.249766 7 1 0 -1.403149 -1.053865 0.249767 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6765898 20.0838392 18.6276297 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7574332033 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 1.37D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000010 0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -82.5494420521 A.U. after 7 cycles NFock= 7 Conv=0.97D-09 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002825 0.000000989 -0.000000021 2 1 0.000001409 0.000000396 -0.000000099 3 1 -0.000000726 0.000001732 0.000002986 4 7 0.000003731 -0.000001853 -0.000004849 5 5 -0.000000940 -0.000000733 0.000000809 6 1 -0.000000433 0.000001796 0.000001990 7 1 -0.000000217 -0.000002328 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004849 RMS 0.000001952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003141 RMS 0.000001790 Search for a local minimum. Step number 14 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 10 11 12 13 14 DE= -1.88D-09 DEPred=-1.47D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.80D-04 DXMaxT set to 4.26D-01 ITU= 0 0 0 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00207 0.01750 0.05263 0.06466 0.07746 Eigenvalues --- 0.10614 0.13855 0.15989 0.16030 0.18823 Eigenvalues --- 0.26181 0.28084 0.33078 0.36434 0.49587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.89798286D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.41049 -0.42085 0.00429 0.00557 0.00050 Iteration 1 RMS(Cart)= 0.00005088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92504 0.00000 0.00001 -0.00002 -0.00001 1.92503 R2 1.94429 0.00000 0.00001 0.00000 0.00001 1.94429 R3 1.92502 0.00000 0.00000 0.00001 0.00001 1.92504 R4 3.08183 0.00000 0.00001 0.00000 0.00001 3.08184 R5 2.26645 0.00000 -0.00001 0.00000 -0.00001 2.26644 R6 2.26644 0.00000 -0.00001 0.00000 -0.00001 2.26643 A1 1.86690 0.00000 0.00000 0.00000 0.00000 1.86690 A2 1.87458 0.00000 0.00000 0.00000 0.00000 1.87459 A3 1.92107 0.00000 -0.00002 -0.00002 -0.00003 1.92103 A4 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A5 2.00781 0.00000 0.00003 0.00002 0.00006 2.00787 A6 1.92107 0.00000 -0.00002 -0.00002 -0.00003 1.92104 A7 1.90924 0.00000 0.00001 0.00001 0.00002 1.90925 A8 1.90924 0.00000 0.00001 0.00000 0.00001 1.90926 A9 2.14626 0.00000 0.00000 -0.00001 -0.00001 2.14625 D1 -0.91159 0.00000 0.00005 0.00003 0.00008 -0.91151 D2 2.97434 0.00000 0.00003 0.00003 0.00006 2.97440 D3 1.19853 0.00000 0.00006 0.00004 0.00010 1.19862 D4 -1.19874 0.00000 0.00004 0.00004 0.00008 -1.19865 D5 -2.97454 0.00000 0.00007 0.00005 0.00011 -2.97443 D6 0.91138 0.00000 0.00005 0.00005 0.00010 0.91148 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000111 0.000060 NO RMS Displacement 0.000051 0.000040 NO Predicted change in Energy=-3.366035D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.417275 -0.114393 0.030474 2 1 0 1.313038 1.271429 -0.850774 3 1 0 1.418043 1.341433 0.789974 4 7 0 1.005720 0.817391 0.019852 5 5 0 -0.610555 0.717467 0.213015 6 1 0 -1.060571 -0.052677 -0.588730 7 1 0 -1.059587 1.816016 0.386191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645590 0.000000 3 H 1.642033 1.645594 0.000000 4 N 1.018681 1.028876 1.018685 0.000000 5 B 2.199411 2.266877 2.199415 1.630841 0.000000 6 H 2.554788 2.730557 3.160363 2.323133 1.199346 7 H 3.160358 2.730569 2.554784 2.323134 1.199346 6 7 6 H 0.000000 7 H 2.107721 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.042459 0.821008 -0.451434 2 1 0 1.009378 0.000016 0.974344 3 1 0 1.042460 -0.821024 -0.451411 4 7 0 0.653150 0.000000 0.009105 5 5 0 -0.972006 -0.000001 -0.126952 6 1 0 -1.403159 1.053861 0.249761 7 1 0 -1.403160 -1.053859 0.249766 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6772153 20.0836608 18.6274871 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7573572673 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 1.37D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\Ammonia-borane\ESM_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000005 -0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -82.5494420524 A.U. after 8 cycles NFock= 8 Conv=0.34D-09 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000304 -0.000000786 0.000000132 2 1 -0.000000865 -0.000000172 0.000000879 3 1 -0.000001429 -0.000000992 -0.000001566 4 7 0.000002229 0.000002050 0.000000282 5 5 0.000000871 -0.000000153 0.000000023 6 1 -0.000000224 0.000000031 0.000000195 7 1 -0.000000278 0.000000022 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002229 RMS 0.000000925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002250 RMS 0.000000658 Search for a local minimum. Step number 15 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 10 11 12 13 14 15 DE= -3.37D-10 DEPred=-3.37D-10 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.38D-04 DXMaxT set to 4.26D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00190 0.01752 0.05097 0.06427 0.07754 Eigenvalues --- 0.10583 0.12534 0.15964 0.16046 0.19406 Eigenvalues --- 0.26167 0.27723 0.33954 0.38028 0.50211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.69712877D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.95450 0.14080 -0.11384 0.01964 -0.00111 Iteration 1 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 R2 1.94429 0.00000 0.00000 0.00000 0.00000 1.94429 R3 1.92504 0.00000 0.00000 0.00000 -0.00001 1.92503 R4 3.08184 0.00000 0.00000 0.00000 0.00000 3.08184 R5 2.26644 0.00000 0.00000 0.00000 0.00000 2.26643 R6 2.26643 0.00000 0.00000 0.00000 0.00000 2.26643 A1 1.86690 0.00000 0.00000 0.00000 0.00001 1.86691 A2 1.87459 0.00000 0.00000 0.00000 0.00000 1.87459 A3 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A4 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A5 2.00787 0.00000 0.00000 0.00000 0.00000 2.00787 A6 1.92104 0.00000 0.00000 0.00000 -0.00001 1.92103 A7 1.90925 0.00000 0.00000 0.00000 0.00000 1.90926 A8 1.90926 0.00000 0.00000 0.00000 0.00000 1.90926 A9 2.14625 0.00000 0.00000 0.00000 0.00000 2.14624 D1 -0.91151 0.00000 0.00003 -0.00001 0.00002 -0.91149 D2 2.97440 0.00000 0.00003 -0.00001 0.00002 2.97442 D3 1.19862 0.00000 0.00003 -0.00001 0.00002 1.19864 D4 -1.19865 0.00000 0.00003 -0.00001 0.00002 -1.19863 D5 -2.97443 0.00000 0.00003 -0.00001 0.00002 -2.97441 D6 0.91148 0.00000 0.00003 -0.00001 0.00002 0.91150 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000019 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.922124D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0187 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0289 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R4 R(4,5) 1.6308 -DE/DX = 0.0 ! ! R5 R(5,6) 1.1993 -DE/DX = 0.0 ! ! R6 R(5,7) 1.1993 -DE/DX = 0.0 ! ! A1 A(1,4,2) 106.9657 -DE/DX = 0.0 ! ! A2 A(1,4,3) 107.4059 -DE/DX = 0.0 ! ! A3 A(1,4,5) 110.0671 -DE/DX = 0.0 ! ! A4 A(2,4,3) 106.9659 -DE/DX = 0.0 ! ! A5 A(2,4,5) 115.0425 -DE/DX = 0.0 ! ! A6 A(3,4,5) 110.0672 -DE/DX = 0.0 ! ! A7 A(4,5,6) 109.3922 -DE/DX = 0.0 ! ! A8 A(4,5,7) 109.3923 -DE/DX = 0.0 ! ! A9 A(6,5,7) 122.9709 -DE/DX = 0.0 ! ! D1 D(1,4,5,6) -52.2255 -DE/DX = 0.0 ! ! D2 D(1,4,5,7) 170.4207 -DE/DX = 0.0 ! ! D3 D(2,4,5,6) 68.6761 -DE/DX = 0.0 ! ! D4 D(2,4,5,7) -68.6777 -DE/DX = 0.0 ! ! D5 D(3,4,5,6) -170.4221 -DE/DX = 0.0 ! ! D6 D(3,4,5,7) 52.2241 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.417275 -0.114393 0.030474 2 1 0 1.313038 1.271429 -0.850774 3 1 0 1.418043 1.341433 0.789974 4 7 0 1.005720 0.817391 0.019852 5 5 0 -0.610555 0.717467 0.213015 6 1 0 -1.060571 -0.052677 -0.588730 7 1 0 -1.059587 1.816016 0.386191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645590 0.000000 3 H 1.642033 1.645594 0.000000 4 N 1.018681 1.028876 1.018685 0.000000 5 B 2.199411 2.266877 2.199415 1.630841 0.000000 6 H 2.554788 2.730557 3.160363 2.323133 1.199346 7 H 3.160358 2.730569 2.554784 2.323134 1.199346 6 7 6 H 0.000000 7 H 2.107721 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.042459 0.821008 -0.451434 2 1 0 1.009378 0.000016 0.974344 3 1 0 1.042460 -0.821024 -0.451411 4 7 0 0.653150 0.000000 0.009105 5 5 0 -0.972006 -0.000001 -0.126952 6 1 0 -1.403159 1.053861 0.249761 7 1 0 -1.403160 -1.053859 0.249766 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6772153 20.0836608 18.6274871 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.41997 -6.68476 -0.95250 -0.55180 -0.54878 Alpha occ. eigenvalues -- -0.50502 -0.34283 -0.28021 -0.10804 Alpha virt. eigenvalues -- 0.02665 0.10000 0.10372 0.20091 0.22482 Alpha virt. eigenvalues -- 0.24495 0.45358 0.47105 0.48282 0.54417 Alpha virt. eigenvalues -- 0.66487 0.67677 0.75274 0.79568 0.79716 Alpha virt. eigenvalues -- 0.83932 0.96031 0.97408 1.19539 1.20145 Alpha virt. eigenvalues -- 1.33358 1.51737 1.51775 1.62214 1.71590 Alpha virt. eigenvalues -- 1.71615 2.00434 2.16923 2.19166 2.26103 Alpha virt. eigenvalues -- 2.28555 2.33385 2.33586 2.38046 2.57373 Alpha virt. eigenvalues -- 2.60638 2.73191 2.87865 2.89185 3.11711 Alpha virt. eigenvalues -- 3.16081 3.24064 3.35608 3.37458 3.59200 Alpha virt. eigenvalues -- 4.07995 Beta occ. eigenvalues -- -14.42016 -6.67558 -0.95107 -0.55109 -0.54450 Beta occ. eigenvalues -- -0.49085 -0.33228 -0.27387 Beta virt. eigenvalues -- 0.02310 0.04119 0.10335 0.10456 0.21453 Beta virt. eigenvalues -- 0.24281 0.26053 0.46084 0.48253 0.52924 Beta virt. eigenvalues -- 0.57351 0.67423 0.68110 0.76045 0.79717 Beta virt. eigenvalues -- 0.79885 0.84307 0.97156 0.98384 1.21534 Beta virt. eigenvalues -- 1.22338 1.35436 1.52727 1.55565 1.64353 Beta virt. eigenvalues -- 1.72735 1.74397 2.00739 2.17296 2.19265 Beta virt. eigenvalues -- 2.26161 2.29028 2.34145 2.34583 2.38805 Beta virt. eigenvalues -- 2.58203 2.61162 2.73458 2.88070 2.89435 Beta virt. eigenvalues -- 3.12048 3.16759 3.24624 3.36115 3.37604 Beta virt. eigenvalues -- 3.61678 4.08203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.413525 -0.023368 -0.020989 0.341496 -0.018989 -0.001455 2 H -0.023368 0.489721 -0.023367 0.295096 -0.026184 -0.000909 3 H -0.020989 -0.023367 0.413525 0.341495 -0.018989 0.002951 4 N 0.341496 0.295096 0.341495 6.480498 0.172617 -0.029945 5 B -0.018989 -0.026184 -0.018989 0.172617 4.190947 0.415684 6 H -0.001455 -0.000909 0.002951 -0.029945 0.415684 0.735340 7 H 0.002951 -0.000909 -0.001456 -0.029945 0.415684 -0.020916 7 1 H 0.002951 2 H -0.000909 3 H -0.001456 4 N -0.029945 5 B 0.415684 6 H -0.020916 7 H 0.735339 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002537 -0.004627 0.000302 0.007135 -0.005246 0.000108 2 H -0.004627 0.113870 -0.004627 -0.039825 -0.019807 -0.002500 3 H 0.000302 -0.004627 0.002537 0.007135 -0.005246 -0.000102 4 N 0.007135 -0.039825 0.007135 0.019850 -0.029355 0.002088 5 B -0.005246 -0.019807 -0.005246 -0.029355 1.143592 -0.000260 6 H 0.000108 -0.002500 -0.000102 0.002088 -0.000260 -0.047067 7 H -0.000102 -0.002500 0.000108 0.002088 -0.000260 0.001365 7 1 H -0.000102 2 H -0.002500 3 H 0.000108 4 N 0.002088 5 B -0.000260 6 H 0.001365 7 H -0.047067 Mulliken charges and spin densities: 1 2 1 H 0.306830 0.000108 2 H 0.289920 0.039985 3 H 0.306829 0.000108 4 N -0.571312 -0.030883 5 B -0.130770 1.083417 6 H -0.100749 -0.046368 7 H -0.100748 -0.046368 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 4 N 0.332268 0.009318 5 B -0.332268 0.990682 Electronic spatial extent (au): = 105.3156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6052 Y= 0.0000 Z= 0.5155 Tot= 5.6288 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0943 YY= -14.6452 ZZ= -14.9819 XY= 0.0000 XZ= -0.6276 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8538 YY= 0.5953 ZZ= 0.2585 XY= 0.0000 XZ= -0.6276 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.9736 YYY= -0.0001 ZZZ= 3.2211 XYY= 7.9613 XXY= 0.0000 XXZ= 0.6182 XZZ= 7.8312 YZZ= 0.0001 YYZ= -0.5968 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.0864 YYYY= -34.0208 ZZZZ= -24.4037 XXXY= 0.0000 XXXZ= -1.8144 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -1.0262 ZZZY= 0.0000 XXYY= -22.7720 XXZZ= -21.4095 YYZZ= -9.7769 XXYZ= 0.0000 YYXZ= -1.7036 ZZXY= 0.0000 N-N= 3.575735726727D+01 E-N=-2.622686987089D+02 KE= 8.175265534149D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00270 12.08468 4.31211 4.03102 2 H(1) 0.01993 89.09957 31.79294 29.72042 3 H(1) 0.00270 12.08356 4.31171 4.03064 4 N(14) 0.02606 8.41854 3.00395 2.80812 5 B(11) 0.18396 263.86459 94.15344 88.01575 6 H(1) -0.00582 -25.99527 -9.27576 -8.67109 7 H(1) -0.00582 -25.99525 -9.27575 -8.67108 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.014033 -0.006037 -0.007996 2 Atom 0.010167 -0.007322 -0.002846 3 Atom 0.014033 -0.006036 -0.007996 4 Atom 0.007603 -0.000786 -0.006817 5 Atom -0.216972 -0.209047 0.426019 6 Atom -0.029178 0.017499 0.011680 7 Atom -0.029178 0.017498 0.011680 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.010279 0.002069 -0.000379 2 Atom 0.000000 0.007057 0.000000 3 Atom -0.010279 0.002069 0.000379 4 Atom 0.000000 -0.001185 0.000000 5 Atom 0.000000 0.029065 0.000002 6 Atom -0.024453 -0.004357 0.014783 7 Atom 0.024453 -0.004357 -0.014783 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0108 -5.789 -2.066 -1.931 -0.3794 0.8406 0.3866 1 H(1) Bbb -0.0076 -4.071 -1.453 -1.358 0.0930 -0.3811 0.9199 Bcc 0.0185 9.860 3.518 3.289 0.9206 0.3849 0.0664 Baa -0.0073 -3.906 -1.394 -1.303 0.0000 1.0000 0.0000 2 H(1) Bbb -0.0059 -3.168 -1.130 -1.057 -0.4013 0.0000 0.9159 Bcc 0.0133 7.075 2.524 2.360 0.9159 0.0000 0.4013 Baa -0.0108 -5.789 -2.066 -1.931 0.3794 0.8406 -0.3866 3 H(1) Bbb -0.0076 -4.071 -1.453 -1.358 0.0930 0.3811 0.9199 Bcc 0.0185 9.860 3.518 3.289 0.9206 -0.3849 0.0664 Baa -0.0069 -0.267 -0.095 -0.089 0.0813 0.0001 0.9967 4 N(14) Bbb -0.0008 -0.030 -0.011 -0.010 0.0000 1.0000 -0.0001 Bcc 0.0077 0.297 0.106 0.099 0.9967 0.0000 -0.0813 Baa -0.2183 -37.373 -13.336 -12.466 0.9990 0.0000 -0.0451 5 B(11) Bbb -0.2090 -35.792 -12.771 -11.939 0.0000 1.0000 0.0000 Bcc 0.4273 73.165 26.107 24.405 0.0451 0.0000 0.9990 Baa -0.0397 -21.188 -7.560 -7.068 0.9153 0.4010 -0.0377 6 H(1) Bbb 0.0025 1.357 0.484 0.453 0.2366 -0.4594 0.8561 Bcc 0.0372 19.831 7.076 6.615 -0.3260 0.7926 0.5154 Baa -0.0397 -21.188 -7.560 -7.068 0.9153 -0.4010 -0.0377 7 H(1) Bbb 0.0025 1.357 0.484 0.453 0.2366 0.4594 0.8561 Bcc 0.0372 19.831 7.076 6.615 0.3260 0.7925 -0.5154 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|UB3LYP|6-31G(d,p)|B1H5N1(2)|EM1112 |14-Nov-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine scf=conver=9||Ammonia borane opt||0,2|H,1.4172753019, -0.1143932062,0.0304735411|H,1.3130380509,1.2714291904,-0.8507736662|H ,1.4180431519,1.3414326322,0.7899743439|N,1.0057198711,0.8173905644,0. 0198523402|B,-0.610555437,0.7174671304,0.2130152122|H,-1.0605707244,-0 .0526773778,-0.5887295989|H,-1.0595873045,1.8160163467,0.3861908278||V ersion=EM64W-G09RevD.01|State=2-A|HF=-82.5494421|S2=0.752307|S2-1=0.|S 2A=0.750003|RMSD=3.425e-010|RMSF=9.248e-007|Dipole=2.1922845,0.1439875 ,-0.2782044|Quadrupole=-0.5858941,0.3787318,0.2071623,-0.2335078,0.448 6237,0.1225771|PG=C01 [X(B1H5N1)]||@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 2 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 14 14:45:52 2014.